Welcome to auxi’ user manual!¶
Introduction¶
auxi is a toolkit to help metallurgical process engineers with their day-to-day tasks. Many of the calculations that we do require things like molar masses, conversion of one compound to another using stoichiometry, heat transfer calculations, mass balances, energy balances, etc. It is usually quite time consuming to get started with these calculations in a tool like Excel. auxi aims to save you time by making many of these calculations available from within python.
We hope that auxi will help you spend less time focusing on searching for formulas and data, and setting up calculations, and more on thinking about the problems that you need to solve with these calculations. Enjoy!
For video tutorials on using auxi visit auxi youtube .
Getting Started¶
auxi Installation¶
auxi runs on both Linux and Windows.
Prerequisite¶
NumPy is required to run the auxi.modelling.materials packages. You can follow the instructions at http://www.scipy.org/install.html on how to install NumPy.
Installation¶
To install auxi:
* On Linux: sudo pip install auxi
* On Windows: pip install auxi
To uninstall auxi:
* On Linux: sudo pip uninstall auxi
* On Windows: pip uninstall auxi
Importing auxi Components¶
If you want to use auxi in one of your python modules, you need to import its components in the same way that you do for any other python package. For example, to use the stoichiometry tool, you will have to do the following:
from auxi.tools.chemistry import stoichiometry
The same method is used for all modules, functions and classes in auxi. Here are a few more import examples:
from auxi.tools.chemistry.stoichiometry import molar_mass
from auxi.tools.chemistry.stoichiometry import molar_mass as mm
from auxi.tools.chemistry.stoichiometry import convert_compound
from auxi.tools.chemistry.stoichiometry import convert_compound as cc
from auxi.tools.chemistry import thermochemistry
from auxi.tools.chemistry.thermochemistry import Compound
Getting Help¶
You can use Python’s standard help function on any of auxi’s components. For example:
import auxi
help(auxi)
from auxi.tools.chemistry import stoichiometry
help(stoichiometry)
help(stoichiometry.molar_mass)
help(stoichiometry.convert_compound)
All the help information that you are able to access in this way are also available through auxi’s HTML documentation that is included in the auxi Python package distribution.
Structure¶
auxi is a Python package, and it is currently divided into two main sub-packages, namely tools and modelling. The tools package provides help with simple tasks like calculating molar masses, enthalpies of heat capacities. The modelling package helps you to do more sophisticated calculations, and to build process models.
Tools¶
This package currently only contains a single set of tools, namely for chemistry calculations.
Chemistry Tools¶
The auxi.tools.chemistry package contains modules, functions and classes for doing chemical calculations. Specifically, the package contains a module called “stoichiometry” for doing stoichiometry calculations, and another called “thermochemistry” for doing thermochemical calculations.
Chemical Calculations¶
The auxi.tools.chemistry sub-package provides you with modules, classes and functions to do chemical calculations. The calculations are divided into the categories of stoichiometry and thermochemistry.
Stoichiometry Calculations¶
Warning¶
auxi.tools.chemistry.stoichiometry is not yet able to successfully parse compound formulae that contain parentheses. It is therefore suggested that a formula such as “Fe2(SO4)3” rather be expressed as “Fe2S3O12”.
Calculating Molar Mass¶
Determining the molar mass of a substance is done countless times in mass and energy balance models and other process models. It usually requires you to create your own little database or list that you look up the values from. Once you have that, you can perform the required calculations. The auxi.tools.chemistry.stoichiometry module provides the molar_mass() function for this purpose.
The normal way of getting the molar mass of one or more compounds is as follows:
from auxi.tools.chemistry import stoichiometry
molarmass_FeO = stoichiometry.molar_mass("FeO")
molarmass_CO2 = stoichiometry.molar_mass("CO2")
molarmass_FeCr2O4 = stoichiometry.molar_mass("FeCr2O4")
print("Molar mass of FeO :", molarmass_FeO, "kg/kmol")
print("Molar mass of CO2 :", molarmass_CO2, "kg/kmol")
print("Molar mass of FeCr2O4:", molarmass_FeCr2O4, "kg/kmol")
The result of this should be:
Molar mass of FeO : 71.8444 kg/kmol
Molar mass of CO2 : 44.0095 kg/kmol
Molar mass of FeCr2O4: 223.8348 kg/kmol
One of Python’s strengths is its ability to make code very compact. You may not always want to use a lengthy “stoichiometry.molar_mass” reference to the function. Rather than importing the stoichiometry module, we can import the molar_mass() function directly, and give it another name. Here is how you can make it short and sweet:
from auxi.tools.chemistry.stoichiometry import molar_mass as mm
molarmass_FeO = mm("FeO")
print("Molar mass of FeO :", molarmass_FeO, "kg/kmol")
print("Molar mass of CO2 :", mm("CO2"), "kg/kmol")
print("Molar mass of FeCr2O4:", mm("FeCr2O4"), "kg/kmol")
The result is still the same:
Molar mass of FeO : 71.8444 kg/kmol
Molar mass of CO2 : 44.0095 kg/kmol
Molar mass of FeCr2O4: 223.8348 kg/kmol
Here are some more examples of molar mass calculations:
from auxi.tools.chemistry.stoichiometry import molar_mass as mm
def print_molar_mass(compound):
print("Molar mass of", compound, "is", mm(compound), "kg/kmol.")
print_molar_mass("FeO1.5")
print_molar_mass("Fe2O3")
print_molar_mass("FeOTiO2")
print_molar_mass("FeTiO3")
print_molar_mass("Fe2(CO3)3")
print_molar_mass("Fe2C3O9")
print_molar_mass("H2O")
print_molar_mass("H")
print_molar_mass("He")
print_molar_mass("Au")
And the results are:
Molar mass of FeO1.5 is 79.8441 kg/kmol.
Molar mass of Fe2O3 is 159.6882 kg/kmol.
Molar mass of FeOTiO2 is 151.7102 kg/kmol.
Molar mass of FeTiO3 is 151.7102 kg/kmol.
Molar mass of Fe2(CO3)3 is 291.7167 kg/kmol.
Molar mass of Fe2C3O9 is 291.7167 kg/kmol.
Molar mass of H2O is 18.01528 kg/kmol.
Molar mass of H is 1.00794 kg/kmol.
Molar mass of He is 4.002602 kg/kmol.
Molar mass of Au is 196.96655 kg/kmol.
Calculating Compound Amount¶
Sometimes you need to convert the mass of a compound (kg) to the equivalent amount (kmol). The stoichiometry module provides the amount() function to do this.
The amount is calculated as follows:
where
is the compound amount in kmol.
is the compound mass in kg.
is the compound molar mass in kg/kmol.
The normal way of calculating the amount of a compound is as follows:
from auxi.tools.chemistry import stoichiometry
m_FeO = 10.0
n_FeO = stoichiometry.amount("FeO", m_FeO)
print("There is", n_FeO, "kmol of FeO in", m_FeO , "kg of the compound.")
m_CO2 = 12.3
n_CO2 = stoichiometry.amount("CO2", m_CO2)
print("There is", n_CO2, "kmol of CO2 in", m_CO2 , "kg of the compound.")
m_FeCr2O4 = 453.0
n_FeCr2O4 = stoichiometry.amount("FeCr2O4", m_FeCr2O4)
print("There is", n_FeCr2O4, "kmol of FeCr2O4 in",
m_FeCr2O4 , "kg of the compound.")
The result of this should be:
There is 0.1391896932815919 kmol of FeO in 10.0 kg of the compound.
There is 0.2794851111691794 kmol of CO2 in 12.3 kg of the compound.
There is 2.0238139913900786 kmol of FeCr2O4 in 453.0 kg of the compound.
To make the code more compact, we can import the function instead of the module and get the same result like this:
from auxi.tools.chemistry.stoichiometry import amount
m_FeO = 10.0
n_FeO = amount("FeO", m_FeO)
print("There is", n_FeO, "kmol of FeO in", m_FeO , "kg of the compound.")
m_CO2 = 12.3
n_CO2 = amount("CO2", m_CO2)
print("There is", n_CO2, "kmol of CO2 in", m_CO2 , "kg of the compound.")
m_FeCr2O4 = 453.0
n_FeCr2O4 = amount("FeCr2O4", m_FeCr2O4)
print("There is", n_FeCr2O4, "kmol of FeCr2O4 in",
m_FeCr2O4 , "kg of the compound.")
The result is still the same:
There is 0.1391896932815919 kmol of FeO in 10.0 kg of the compound.
There is 0.2794851111691794 kmol of CO2 in 12.3 kg of the compound.
There is 2.0238139913900786 kmol of FeCr2O4 in 453.0 kg of the compound.
Calculating Compound Mass¶
You often have the amount (kmol) of a compound and then need to calculate its mass. The stoichiometry module provides the mass() function for this. The mass is calculate with this formula:
where
- is the compound mass in kg.
- is the compound amount in kmol.
- is the compound molar mass in kg/kmol.
From this point forward the standard and compact approaches are not both demonstrated. Only the standard method, which imports the module, is used below since it is more explicit:
from auxi.tools.chemistry import stoichiometry
n_FeO = 10.0
m_FeO = stoichiometry.mass("FeO", n_FeO)
print("There is", m_FeO, "kg of FeO in", n_FeO , "kmol of the compound.")
m_CO2 = 12.3
n_CO2 = stoichiometry.mass("CO2", m_CO2)
print("There is", m_CO2, "kg of CO2 in", n_CO2 , "kmol of the compound.")
m_FeCr2O4 = 453.0
n_FeCr2O4 = stoichiometry.mass("FeCr2O4", m_FeCr2O4)
print("There is", m_FeCr2O4, "kg of FeCr2O4 in",
n_FeCr2O4 , "kmol of the compound.")
The restuls are:
There is 718.444 kg of FeO in 10.0 kmol of the compound.
There is 12.3 kg of CO2 in 541.31685 kmol of the compound.
There is 453.0 kg of FeCr2O4 in 101397.1644 kmol of the compound.
Identifying Elements in Compounds¶
The list of elements present in one or more compounds can be used when calculating element balances. Determining this list is often done manually. stoichiometry has the elements() function to automate this task. This is how you use it:
from auxi.tools.chemistry import stoichiometry
elements_Fe2O3 = stoichiometry.elements(["Fe2O3"])
print("Fe2O3 contains these elements:", elements_Fe2O3)
elements_CO2 = stoichiometry.elements(["CO2"])
print("CO2 contains these elements:", elements_CO2)
elements_Fe2Cr2O4 = stoichiometry.elements(["Fe2Cr2O4"])
print("Fe2Cr2O4 contains these elements:", elements_Fe2Cr2O4)
elements_Al2S3O12 = stoichiometry.elements(["Al2(SO4)3"])
print("Al2(SO4)3 contains these elements:", elements_Al2S3O12)
elements_all = stoichiometry.elements(["Fe2O3", "CO2", "Fe2Cr2O4", "Al2(SO4)3"])
print("Fe2O3, CO2, Fe2Cr2O4 and Al2(SO4)3 contain these elements:",
elements_all)
Here are the results:
Fe2O3 contains these elements: {'Fe', 'O'}
CO2 contains these elements: {'O', 'C'}
Fe2Cr2O4 contains these elements: {'Fe', 'O', 'Cr'}
Al2(SO4)3 contains these elements: {'Al', 'O', 'S'}
Fe2O3, CO2, Fe2Cr2O4 and Al2(SO4)3 contain these elements:
{'Al', 'Fe', 'O', 'C', 'S', 'Cr'}
Calculating Stoichiometry Coefficients¶
The stoichiometry_coefficient() and stoichiometry_coefficients() functions in stoichiometry determine the stoichiometry coefficients of elements in chemical compounds automatically. If we are only interested in the coefficient for a single element, we use stoichiometry_coefficient() like this:
from auxi.tools.chemistry import stoichiometry
coeff_Fe2O3_Fe = stoichiometry.stoichiometry_coefficient("Fe2O3", "Fe")
print("Stoichiometry coefficient of Fe in Fe2O3:", coeff_Fe2O3_Fe)
coeff_Fe2O3_O = stoichiometry.stoichiometry_coefficient("Fe2O3", "O")
print("Stoichiometry coefficient of O in Fe2O3:", coeff_Fe2O3_O)
coeff_Fe2O3_C = stoichiometry.stoichiometry_coefficient("Fe2O3", "C")
print("Stoichiometry coefficient of C in Fe2O3:", coeff_Fe2O3_C)
The results are:
Stoichiometry coefficient of Fe in Fe2O3: 2.0
Stoichiometry coefficient of O in Fe2O3: 3.0
Stoichiometry coefficient of C in Fe2O3: 0.0
We can determine the coefficients for a list of elements using the stoichiometry_coefficients() function:
from auxi.tools.chemistry import stoichiometry
elements = ["Fe", "O", "C", "Ar"]
st_Fe2O3 = stoichiometry.stoichiometry_coefficients("Fe2O3", elements)
print("Stoichiometry coefficient of", elements, "in Fe2O3:",
st_Fe2O3)
elements = ["Al", "Ca", "Fe", "Si", "O", "C", "H"]
st_Lawsonite = stoichiometry.stoichiometry_coefficients("CaAl2Si2O7O2H2H2O",
elements)
print("Stoichiometry coefficient of", elements,
"in Lawsonite (CaAl2(Si2O7)(OH)2·H2O):", st_Lawsonite)
This produces these results:
Stoichiometry coefficient of ['Fe', 'O', 'C', 'Ar'] in Fe2O3:
[2.0, 3.0, 0.0, 0.0]
Stoichiometry coefficient of ['Al', 'Ca', 'Fe', 'Si', 'O', 'C', 'H']
in Lawsonite (CaAl2(Si2O7)(OH)2·H2O):
[2.0, 1.0, 0.0, 2.0, 10.0, 0.0, 4.0]
Calculating Element Mass Fractions¶
Another two useful tools in the calculation of element balances are the element_mass_fraction() and element_mass_fractions() functions in stoichiometry. They are similar to the stoichiometry coefficient functions, but calculate the mass fraction of an element or list of elements in a chemical compound. The calculations are done with the following equation:
where
is the mass fraction of the specified element in the compound.
is the stoichiometry coefficient of the specified element in the compound.
is the element’s molar mass in kg/kmol.- is the compound’s molar mass in kg/kmol.
For determining the mass fraction of a single element we can use element_mass_fraction() as follows:
from auxi.tools.chemistry import stoichiometry
y_Fe2O3_Fe = stoichiometry.element_mass_fraction("Fe2O3", "Fe")
print("Mass fraction of Fe in Fe2O3:", y_Fe2O3_Fe)
y_Fe2O3_O = stoichiometry.element_mass_fraction("Fe2O3", "O")
print("Mass fraction of O in Fe2O3:", y_Fe2O3_O)
y_Fe2O3_C = stoichiometry.element_mass_fraction("Fe2O3", "C")
print("Mass fraction of C in Fe2O3:", y_Fe2O3_C)
This produces these results:
Mass fraction of Fe in Fe2O3: 0.699425505453753
Mass fraction of O in Fe2O3: 0.300574494546247
Mass fraction of C in Fe2O3: 0.0
Similarly, we can use element_mass_fractions() to perform the calculation for a list of elements:
from auxi.tools.chemistry import stoichiometry
elements = ["Fe", "O", "C", "Ar"]
y_Fe2O3 = stoichiometry.element_mass_fractions("Fe2O3", elements)
print("Mass fractions of", elements, "in Fe2O3:", y_Fe2O3)
elements = ["Al", "Ca", "Fe", "Si", "O", "C", "H"]
y_Lawsonite = stoichiometry.element_mass_fractions("CaAl2Si2O7O2H2H2O", elements)
print("Mass fractions of", elements,
"in Lawsonite (CaAl2(Si2O7)(OH)2·H2O):",
y_Lawsonite)
This results in:
Mass fractions of ['Fe', 'O', 'C', 'Ar'] in Fe2O3:
[ 0.69942551 0.30057449 0.0 0.0 ]
Mass fractions of ['Al', 'Ca', 'Fe', 'Si', 'O', 'C', 'H']
in Lawsonite (CaAl2(Si2O7)(OH)2·H2O):
[ 0.17172686 0.12754034 0.0 0.17875314 0.50914938 0.0 0.01283028 ]
Converting Compounds¶
Sometimes it is needed to convert the mass of one compound to an equivalent mass of another compound. For example, how much Fe will I get when I reduce a certain mass of Fe2O3? stoichiometry has the convert_compound() function to help out. The function calculates the result as follows:
where
is the target compound mass in kg.
is the source compound mass in kg.
is the mass fraction of the specified base element in the target compound.
is the mass fraction of the specified base element in the source compound.
Here are some simple examples of how to use convert_compound():
from auxi.tools.chemistry import stoichiometry
m_Fe2O3 = 10.0
m_Fe = stoichiometry.convert_compound(m_Fe2O3, "Fe2O3", "Fe", "Fe")
print("From", m_Fe2O3, "kg of Fe2O3,", m_Fe ,
"kg of Fe can be produced.")
m_Fe = 10.0
m_Fe2O3 = stoichiometry.convert_compound(m_Fe, "Fe", "Fe2O3", "Fe")
print("When", m_Fe, "kg of Fe is oxidised completely,", m_Fe2O3 ,
"kg of Fe2O3 will be produced.")
The results are:
From 10.0 kg of Fe2O3, 6.994255054537531 kg of Fe can be produced.
When 10.0 kg of Fe is oxidised completely, 14.297448294386246 kg of
Fe2O3 will be produced.
Thermochemical Calculations¶
Preparing Thermochemical Data¶
The auxi.tools.chemistry.thermochemistry module provides a number of useful functions for doing thermochemical calculations that would otherwise have been quite cumbersome to do. To make these calculations possible, some thermochemical data is needed. The auxi distribution package currently contains data for around 80 compounds. This may, however, not be sufficient for your process calculations. FactSage data can be converted into auxi thermochemical data using the convert_fact_file_to_auxi_thermo_file() function.
To prepare your own compound data files with FactSage, follow these steps:
- Open FactSage.
- Click on the “View Data” button.
- Select the “Compound” option, NOT “Solution”.
- Select the database that you want to use. “FactPS” should be OK.
- Type the formula of the compound you need in the box at the bottom.
- Click OK.
- Click on the “Cp(T)” tab.
- Select “File” from the menu and then “Save As ...”.
- Select the folder where you want to store all your thermochemical data files.
- The filename must have a specific format. Taking “Ar” as an example, use “Compound_Ar.txt” for the file name.
- Click “Save”.
You will have to repeat this procedure for all the compounds that you need to include in your calculations.
To convert the factsage file to an auxi thermochemical file use the following code:
from auxi.tools.chemistry import thermochemistry as thermo
thermo.convert_fact_file_to_auxi_thermo_file("path/to/factsage_file", "path/to/new_auxi_thermo_file")
Loading Thermochemical Data¶
If you are going to use the default set of data provided with auxi, you do not need to do anything. The entire data set will be available by default. You can obtain a list of all the compounds and their phases by using the following code:
from auxi.tools.chemistry import thermochemistry as thermo
thermo.list_compounds()
Here are the first few lines of the result:
Compounds currently loaded in the thermochemistry module:
Ag ['G', 'L', 'S']
Ag2O ['S']
Al ['G', 'L', 'S']
Al2O3 ['G', 'L', 'S1', 'S2', 'S3', 'S4']
Al4C3 ['S1']
C ['G', 'S1', 'S2']
C2H2 ['G']
CH4 ['Aq', 'G']
CO ['G']
CO2 ['G']
...
The result lists all the compounds with the phases for which data are available. Taking the compound SiO2 as an example, data are available for eight solid phases (S1 to S8), for the liquid phase and for the gas phase.
If you have decided to create you own data folder, you can force auxi to use the data in that folder. Here is the code for this:
from auxi.tools.chemistry import thermochemistry as thermo
thermo.load_data('/home/someuser/thermodata')
thermo.list_compounds()
This example data folder only contains a small selection of files:
Compounds currently loaded in the thermo module:
Ag ['G', 'L', 'S']
CaO ['G', 'L', 'S']
Cr2O3 ['L', 'S']
Cu ['G', 'L', 'S']
CuO ['G', 'S']
Calculating Heat Capacity¶
The Cp() function in the auxi.tools.chemistry.thermochemistry module can be used to calculate the heat capacity at constant pressure for a compound. This can be done as follows:
from auxi.tools.chemistry import thermochemistry as thermo
Cp_H2O = thermo.Cp("H2O[L]", 70.0)
print("The Cp of 1 kg of water at 70 °C is", Cp_H2O, "kWh/K.")
Cp_H2O = thermo.Cp("H2O[G]", 70.0)
print("The Cp of 1 kg of water vapour at 70 °C is", Cp_H2O, "kWh/K.")
m_ZrO2 = 2.34
Cp_ZrO2 = thermo.Cp("ZrO2[S1]", 893.5, m_ZrO2)
print("The Cp of 2.34 kg of ZrO2[S1] at 893.5 °C is", Cp_ZrO2, "kWh/K.")
Here are the results:
The Cp of 1 kg of water at 70 °C is 0.0011634065724223574 kWh/K.
The Cp of 1 kg of water vapour at 70 °C is 0.0005217114220395267 kWh/K.
The Cp of 2.34 kg of ZrO2[S1] at 70 °C is 0.0004084615851157184 kWh/K.
The first parameter to the function must specify both the compound’s formula and phase. If the phase is not specified it is impossible to calculate a result. The heat capacity of water is clearly significantly different from that of water vapour.
The last parameter of the Cp() is mass and it is optional. If no value is specified, it is taken to be 1 kg. This was the case for the first two calculations above. A mass of 2.34 kg was specified in the last Cp calculation.
Calculating Enthalpy¶
The H() function in thermochemistry is used to calculate the enthalpy of a compound. This can be done as follows:
from auxi.tools.chemistry import thermochemistry as thermo
H_H2O = thermo.H("H2O[L]", 70.0)
print("The enthalpy of 1 kg of water at 70 °C is", H_H2O, "kWh.")
H_H2O = thermo.H("H2O[G]", 70.0)
print("The enthalpy of 1 kg of water vapour at 70 °C is", H_H2O, "kWh.")
m_ZrO2 = 2.34
H_ZrO2 = thermo.H("ZrO2[S1]", 893.5, m_ZrO2)
print("The enthalpy of 2.34 kg of ZrO2[S1] at 893.5 °C is", H_ZrO2, "kWh.")
Here are the results:
The enthalpy of 1 kg of water at 70 °C is -4.35495670039936 kWh.
The enthalpy of 1 kg of water vapour at 70 °C is -3.7054553712406264 kWh.
The enthalpy of 2.34 kg of ZrO2[S1] at 893.5 °C is -5.463105585819936 kWh.
The parameters to the H() function works the same as that of the Cp() function. Both formula and phase are required in the first parameter, the second is temperature in °C and the third is mass, which is optional with a default value of 1 kg.
Calculating Entropy¶
The S() function in thermochemistry is used to calculate the entropy of a compound. This can be done as follows:
from auxi.tools.chemistry import thermochemistry as thermo
S_H2O = thermo.S("H2O[L]", 70.0)
print("The entropy of 1 kg of water at 70 °C is", S_H2O, "kWh/K.")
S_H2O = thermo.S("H2O[G]", 70.0)
print("The entropy of 1 kg of water vapour at 70 °C is", S_H2O, "kWh/K.")
m_ZrO2 = 2.34
S_ZrO2 = thermo.S("ZrO2[S1]", 893.5, m_ZrO2)
print("The entropy of 2.34 kg of ZrO2[S1] at 893.5 °C is", S_ZrO2, "kWh/K.")
Here are the results:
The entropy of 1 kg of water at 70 °C is 0.0012418035680941087 kWh/K.
The entropy of 1 kg of water vapour at 70 °C is 0.0029829908763826032 kWh/K.
The entropy of 2.34 kg of ZrO2[S1] at 893.5 °C is 0.000762164298048799 kWh/K.
The parameters to the S() function works the same as that of the Cp() function. Both formula and phase are required in the first parameter, the second is temperature in °C and the third is mass, which is optional with a default value of 1 kg.
Calculating Gibbs Free Energy¶
The G() function in thermochemistry is used to calculate the Gibbs free energy of a compound. This can be done as follows:
from auxi.tools.chemistry import thermochemistry as thermo
G_H2O = thermo.G("H2O[L]", 70.0)
print("The Gibbs free energy of 1 kg of water at 70 °C is", G_H2O,
"kWh.")
G_H2O = thermo.G("H2O[G]", 70.0)
print("The Gibbs free energy of 1 kg of water vapour at 70 °C is", G_H2O,
"kWh.")
m_ZrO2 = 2.34
G_ZrO2 = thermo.G("ZrO2[S1]", 893.5, m_ZrO2)
print("The Gibbs free energy of 2.34 kg of ZrO2[S1] at 893.5 °C is", G_ZrO2,
"kWh.")
Here are the results:
The Gibbs free energy of 1 kg of water at 70 °C is
-4.781081594790853 kWh.
The Gibbs free energy of 1 kg of water vapour at 70 °C is
-4.729068690471317 kWh.
The Gibbs free energy of 2.34 kg of ZrO2[S1] at 893.5 °C is
-6.352284564138569 kWh.
The parameters to the G() function works the same as that of the Cp() function. Both formula and phase are required in the first parameter, the second is temperature in °C and the third is mass, which is optional with a default value of 1 kg.
Material Physical Properties Tools¶
The auxi.tools.transportphenomena package provides tools to calculate material physical properties.
Transport Phenomena Tools¶
The auxi.tools.transportphenomena package provides tools to do calculations related to heat transfer, mass transfer, and fluid flow.
Heat transfer Calculations¶
The auxi.tools.transportphenomena sub-package provides tools to do calculations related to heat transfer.
Modelling Frameworks¶
This package contains modules, functions and classes for developing different types of computational models.
Process Modelling¶
The auxi.modelling.process package contains modules, functions and classes for performing process modelling. Specifically, the package contains a module called “materials” for modelling materials.
Material Modelling¶
The auxi.modelling.process sub-package provides you with modules, classes and functions to model process. The process modelling package contains material models.
Material Modelling¶
The auxi.modelling.process.materials package contains modules, functions and classes that help perform material-related calculations and build process models. Specifically, the package contains a module called “chemistry” for a material and material package that can perform chemistry calculations, another called “psd” for a particulate material and material package that can do size distribution as well as a material and material package that can, in addition, perform slurry calculations, and another called “thermochemistry” that contains a material consisting of multiple chemical compounds, having the ability to do thermochemical calculations.
Material Models¶
The auxi.modelling.process.materials sub-package provides you with modules, classes and functions to do material modelling. The material models are divided into chemical, psd and thermochemistry.
The material, material assay and material package concepts used in auxi.modelling.process.materials may initially seem somewhat foreign to new users. These concepts were developed to assist process engineers when doing metallurgical calculations, and while developing process models. It aims to reduce the complexity and time involved in performing these important but sometimes tedious tasks. Once these concepts have been mastered, they become incredibly powerful in the hands of a metallurgical process engineer.
auxi.modelling.process.materials includes a number of different representations of materials, material assays and material packages, each of which is contained in a separate Python module. The different modules cater for different situations as follows:
auxi.modelling.process.materials.psddescribes materials using particle size distributions. It can be used for processes in which particle size is the most important material property, such as a comminution circuit.auxi.modelling.process.materials.slurryadds water topsd. It can describe the solid and liquid portion of a particulate process such as a comminution circuit.auxi.modelling.process.materials.chemcan be used for doing mass balances in chemically reactive processes such as leaching, precipitation, direct reduction and smelting. Its material class describes a material using its chemical composition. This module cannot perform any energy balance calculations.auxi.modelling.process.materials.thermoadds thermochemistry tochem. It can be used to do mass and energy balances in chemically reactive system such as smelting furnaces, direct reduction kilns, etc.
The auxi.modelling.process.materials.thermo module will be used to illustrate the concepts here.
A Material class is used to represent a “type of material”. Examples are ilmenite, iron ore, coal, ferrochrome alloy, etc. These terms are fairly abstract and generic, since they don’t refer to something specific. The thermo module’s Material class uses uses a list of specific phases of chemical compounds to describe a “type of material”. Here are some examples:
============================ ========================
Material Material
============================ ========================
Name Ilmenite Name Coal
---------------------------- ------------------------
Compound Compound
---------------------------- ------------------------
Al2O3[S1] C[S1]
CaO[S] H2[G]
Cr2O3[S] O2[G]
Fe2O3[S1] N2[G]
Fe3O4[S1] S[S1]
FeO[S] Al2O3[S1]
K2O[S] CaO[S]
MgO[S] Fe2O3[S1]
MnO[S] MgO[S]
Na2O[S1] SiO2[S1]
P4O10[S] ========================
SiO2[S1]
TiO2[S1]
V2O5[S]
============================
With the Ilmenite material we are specifying that, in our model or calculation, ilmenites will consist of the 14 compounds inluded in the first list. In the case of Coal, different coals will consist of the 10 compounds listed in the second list.
When we need to develop a model or do some calculations, it is not sufficient to simply know that a “type of material”, such as ilmenite or coal, can consist of a specified list of compound phases. We need to know what the composition of a “specific material” is. With this composition we will be able to get started on some calculations. This is where material assays come in. In the next example, assays were added to the two materials defined above:
====================================================================
Material
====================================================================
Name Ilmenite
--------------------------------------------------------------------
Composition Details (mass fractions)
Compound IlmeniteA IlmeniteB IlmeniteC
--------------------------------------------------------------------
Al2O3[S1] 1.16000000e-02 1.55000000e-02 9.41000000e-03
CaO[S] 2.20000000e-04 1.00000000e-05 1.70000000e-04
Cr2O3[S] 8.00000000e-05 2.20000000e-04 1.10000000e-04
Fe2O3[S1] 2.02000000e-01 4.73000000e-01 4.96740000e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 2.79000000e-01 1.91000000e-01 0.00000000e+00
K2O[S] 4.00000000e-05 1.00000000e-05 5.00000000e-05
MgO[S] 1.04000000e-02 5.80000000e-03 1.09000000e-02
MnO[S] 5.40000000e-03 4.80000000e-03 5.25000000e-03
Na2O[S1] 7.00000000e-05 5.00000000e-05 3.10000000e-04
P4O10[S] 1.00000000e-05 3.20000000e-04 1.50000000e-04
SiO2[S1] 8.50000000e-03 4.90000000e-03 1.74400000e-02
TiO2[S1] 4.77000000e-01 2.94000000e-01 4.59490000e-01
V2O5[S] 3.60000000e-03 8.00000000e-03 0.00000000e+00
====================================================================
===================================================
Material
===================================================
Name Coal
---------------------------------------------------
Composition Details (mass fractions)
Compound ReductantA ReductantB
---------------------------------------------------
C[S1] 8.40973866e-01 1.00000000e+00
H2[G] 1.37955186e-02 0.00000000e+00
O2[G] 4.94339606e-02 0.00000000e+00
N2[G] 6.09802120e-03 0.00000000e+00
S[S1] 2.04933390e-03 0.00000000e+00
Al2O3[S1] 1.20884160e-03 0.00000000e+00
CaO[S] 2.94179980e-03 0.00000000e+00
Fe2O3[S1] 7.85955656e-02 0.00000000e+00
MgO[S] 1.41179360e-03 0.00000000e+00
SiO2[S1] 3.49129950e-03 0.00000000e+00
===================================================
Our Ilmenite material now has three assays associated with it, and they are named IlmeniteA, IlmeniteB and IlmeniteC. Ilmenite therefore refers to a “type of material”, and IlmeniteA, IlmeniteB and IlmeniteC refer to “specific materials”.
Two assays were added to our Coal material. The first, ReductantA, refers to a coal with 84 % carbon and roughly 8.5 % ash. Reductant B is pure graphite.
Using auxi.modelling.process we can now create a certain quantity of a “specific material” that is identified by a material and material assay. When we do this with the thermo Material class, we also have to specify pressure and temperature. The result of creating 1000 kg of IlmeniteB at 1 atm pressure and 500 °C temperature is the following:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.00000000e+03 kg
Amount 9.81797715e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 5.00000000e+02 °C
Enthalpy -1.87069549e+03 kWh
------------------------------------------------------------------
Compound Details:
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 1.55371337e+01 1.55371337e-02 1.55207829e-02
CaO[S] 1.00239573e-02 1.00239573e-05 1.82066196e-05
Cr2O3[S] 2.20527060e-01 2.20527060e-04 1.47782739e-04
Fe2O3[S1] 4.74133178e+02 4.74133178e-01 3.02416515e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.91457584e+02 1.91457584e-01 2.71429867e-01
K2O[S] 1.00239573e-02 1.00239573e-05 1.08388880e-05
MgO[S] 5.81389521e+00 5.81389521e-03 1.46923993e-02
MnO[S] 4.81149948e+00 4.81149948e-03 6.90848565e-03
Na2O[S1] 5.01197863e-02 5.01197863e-05 8.23650657e-05
P4O10[S] 3.20766632e-01 3.20766632e-04 1.15084949e-04
SiO2[S1] 4.91173906e+00 4.91173906e-03 8.32630400e-03
TiO2[S1] 2.94704343e+02 2.94704343e-01 3.75840583e-01
V2O5[S] 8.01916581e+00 8.01916581e-03 4.49078466e-03
==================================================================
In the above result some of the useful work that auxi.modelling.process.materials does behind the scenes is already evident. The amount in kmol and the enthalpy in kWh of the material package was calculated, as were the masses and mole fractions of the compounds. You will notice that the mass fractions in the material package is slightly different from those in the IlmeniteB material assay. This is because the assay was automatically normalised to add up to 1.0. You can switch of normalisation if that is more appropriate.
The auxi.modelling.process.materials concepts described above can be summarised as follows:
- A material provides a list of properties that describes a “type of material”.
- A material assay describes a “specific material” by providing values for the listed properties.
- A material package describes a “specific quantity of material” belonging to a certain “type of material”.
You may be wondering what the use of all this is. Why go through all the effort of defining materials, material assays and material packages? The next section demonstrates the power of these concepts.
The use of materials and material packages are demonstrated here through the use of code snippets and the results produce by that code. We will be using ilmenite in the example. Firstly, let us import the :py:class:`auxi.modelling.process.materials.thermo.Material`class, create a material object and print it out:
from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
print(ilmenite)
The material looks as follows:
====================================================================
Material
====================================================================
Name Ilmenite
--------------------------------------------------------------------
Composition Details (mass fractions)
Compound IlmeniteA IlmeniteB IlmeniteC
--------------------------------------------------------------------
Al2O3[S1] 1.16000000e-02 1.55000000e-02 9.41000000e-03
CaO[S] 2.20000000e-04 1.00000000e-05 1.70000000e-04
Cr2O3[S] 8.00000000e-05 2.20000000e-04 1.10000000e-04
Fe2O3[S1] 2.02000000e-01 4.73000000e-01 4.96740000e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 2.79000000e-01 1.91000000e-01 0.00000000e+00
K2O[S] 4.00000000e-05 1.00000000e-05 5.00000000e-05
MgO[S] 1.04000000e-02 5.80000000e-03 1.09000000e-02
MnO[S] 5.40000000e-03 4.80000000e-03 5.25000000e-03
Na2O[S1] 7.00000000e-05 5.00000000e-05 3.10000000e-04
P4O10[S] 1.00000000e-05 3.20000000e-04 1.50000000e-04
SiO2[S1] 8.50000000e-03 4.90000000e-03 1.74400000e-02
TiO2[S1] 4.77000000e-01 2.94000000e-01 4.59490000e-01
V2O5[S] 3.60000000e-03 8.00000000e-03 0.00000000e+00
====================================================================
Next we can use the material object (called ilmenite) to create a material package using each of the ilmenite assays:
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
print(ilma_package)
ilmb_package = ilmenite.create_package("IlmeniteB", 500.0, 1.0, 750.0)
print(ilmb_package)
ilmc_package = ilmenite.create_package("IlmeniteC", 250.0, 1.0, 1200.0)
print(ilmc_package)
Different masses were created from each assay (300 kg of IlmeniteA, 500.0 kg of IlmeniteB and 250.0 kg of IlmeniteC). All three packages were assigned a pressure of 1 atm, which is of no consequence. The packages were assigned temperatures of 25, 750 and 1200 °C respectively. In three short lines of code, auxi.modelling.process.materials did the following for us:
- Normalise the specified assay so that the mass fractions add up to 1.0. (We can choose not to do this.)
- Calculate the mass of each compound by multiplying the component mass fraction by the total package mass.
- Calculate the mass fraction of each compound.
- Calculate the mole fraction of each compound.
- Calculate the total amount (in kmol) of components in the package.
- Calculate the total enthalpy of the package by calculating the enthalpy of each compound and adding it together.
The result is as follows:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 3.00000000e+02 kg
Amount 3.52817004e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -6.87812118e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 1.16241783e-02 9.69390473e-03
CaO[S] 6.61375661e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 2.40500241e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 6.07263107e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 2.79581530e-01 3.30892788e-01
K2O[S] 1.20250120e-02 4.00833734e-05 3.61829148e-05
MgO[S] 3.12650313e+00 1.04216771e-02 2.19865404e-02
MnO[S] 1.62337662e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 2.10437710e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 3.00625301e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 2.55531506e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 1.43398268e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 1.08225108e+00 3.60750361e-03 1.68652807e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 5.00000000e+02 kg
Amount 4.90898858e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 7.50000000e+02 °C
Enthalpy -9.05451326e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 7.76856687e+00 1.55371337e-02 1.55207829e-02
CaO[S] 5.01197863e-03 1.00239573e-05 1.82066196e-05
Cr2O3[S] 1.10263530e-01 2.20527060e-04 1.47782739e-04
Fe2O3[S1] 2.37066589e+02 4.74133178e-01 3.02416515e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 9.57287918e+01 1.91457584e-01 2.71429867e-01
K2O[S] 5.01197863e-03 1.00239573e-05 1.08388880e-05
MgO[S] 2.90694760e+00 5.81389521e-03 1.46923993e-02
MnO[S] 2.40574974e+00 4.81149948e-03 6.90848565e-03
Na2O[S1] 2.50598931e-02 5.01197863e-05 8.23650657e-05
P4O10[S] 1.60383316e-01 3.20766632e-04 1.15084949e-04
SiO2[S1] 2.45586953e+00 4.91173906e-03 8.32630400e-03
TiO2[S1] 1.47352172e+02 2.94704343e-01 3.75840583e-01
V2O5[S] 4.00958290e+00 8.01916581e-03 4.49078466e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 2.50000000e+02 kg
Amount 2.40014670e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 1.20000000e+03 °C
Enthalpy -5.25247309e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 2.35245295e+00 9.40981180e-03 9.61275553e-03
CaO[S] 4.24991500e-02 1.69996600e-04 3.15758164e-04
Cr2O3[S] 2.74994500e-02 1.09997800e-04 7.53824179e-05
Fe2O3[S1] 1.24182516e+02 4.96730065e-01 3.24003606e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
K2O[S] 1.24997500e-02 4.99990000e-05 5.52880254e-05
MgO[S] 2.72494550e+00 1.08997820e-02 2.81687499e-02
MnO[S] 1.31247375e+00 5.24989500e-03 7.70863128e-03
Na2O[S1] 7.74984500e-02 3.09993800e-04 5.20968045e-04
P4O10[S] 3.74992500e-02 1.49997000e-04 5.50346434e-05
SiO2[S1] 4.35991280e+00 1.74396512e-02 3.02328445e-02
TiO2[S1] 1.14870203e+02 4.59480810e-01 5.99250982e-01
V2O5[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
We can now add these three packages of ilmenite together:
total_package = ilma_package + ilmb_package + ilmc_package
print(total_package)
In one line of code we did the following:
- Calculate the total mass of each component by adding up the component masses from the three original packages.
- Calculate the mass fraction of each compound.
- Calculate the mole fraction of each compound.
- Calculate the total amount (in kmol) of compounds in the package.
- Calculate the total enthalpy of the package by adding up the enthalpies from the three original packages.
- Calculate the temperature of the new package.
This new package (total_package) looks like this:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.05000000e+03 kg
Amount 1.08373053e+01 kmol
Pressure 1.00000000e+00 atm
Temperature 6.61513374e+02 °C
Enthalpy -2.11851075e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 1.36082733e+01 1.29602603e-02 1.23153413e-02
CaO[S] 1.13648695e-01 1.08236852e-04 1.87005885e-04
Cr2O3[S] 1.61813004e-01 1.54107623e-04 9.82371950e-05
Fe2O3[S1] 4.21975416e+02 4.01881349e-01 2.43833300e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.79603251e+02 1.71050715e-01 2.30674699e-01
K2O[S] 2.95367407e-02 2.81302292e-05 2.89340215e-05
MgO[S] 8.75839623e+00 8.34132975e-03 2.00516825e-02
MnO[S] 5.34160012e+00 5.08723821e-03 6.94823498e-03
Na2O[S1] 1.23602114e-01 1.17716299e-04 1.84018059e-04
P4O10[S] 2.00888819e-01 1.91322685e-04 6.52958859e-05
SiO2[S1] 9.37109739e+00 8.92485465e-03 1.43915687e-02
TiO2[S1] 4.05620643e+02 3.86305374e-01 4.68638424e-01
V2O5[S] 5.09183399e+00 4.84936570e-03 2.58325918e-03
==================================================================
We can easily extract a part of a material package into a new one. Let us remove 30 kg from the new package and store it in a new package:
dust_package = total_package.extract(30.0)
print(dust_package)
print(total_package)
By using one line of code we subtracted 30 kg of material from the original package and created a new one containing the subtracted 30 kg. All the other properties (e.g component masses, total amount and enthalpy) of the two packages were also recalculated. The extracted 30 kg package looks like this:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 3.00000000e+01 kg
Amount 3.09637295e-01 kmol
Pressure 1.00000000e+00 atm
Temperature 6.61513374e+02 °C
Enthalpy -6.05288787e+01 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.88807809e-01 1.29602603e-02 1.23153413e-02
CaO[S] 3.24710557e-03 1.08236852e-04 1.87005885e-04
Cr2O3[S] 4.62322868e-03 1.54107623e-04 9.82371950e-05
Fe2O3[S1] 1.20564405e+01 4.01881349e-01 2.43833300e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 5.13152145e+00 1.71050715e-01 2.30674699e-01
K2O[S] 8.43906876e-04 2.81302292e-05 2.89340215e-05
MgO[S] 2.50239892e-01 8.34132975e-03 2.00516825e-02
MnO[S] 1.52617146e-01 5.08723821e-03 6.94823498e-03
Na2O[S1] 3.53148898e-03 1.17716299e-04 1.84018059e-04
P4O10[S] 5.73968055e-03 1.91322685e-04 6.52958859e-05
SiO2[S1] 2.67745640e-01 8.92485465e-03 1.43915687e-02
TiO2[S1] 1.15891612e+01 3.86305374e-01 4.68638424e-01
V2O5[S] 1.45480971e-01 4.84936570e-03 2.58325918e-03
==================================================================
The original package, which now contains 30 kg less, now looks like this:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.02000000e+03 kg
Amount 1.05276680e+01 kmol
Pressure 1.00000000e+00 atm
Temperature 6.61513374e+02 °C
Enthalpy -2.05798187e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 1.32194655e+01 1.29602603e-02 1.23153413e-02
CaO[S] 1.10401589e-01 1.08236852e-04 1.87005885e-04
Cr2O3[S] 1.57189775e-01 1.54107623e-04 9.82371950e-05
Fe2O3[S1] 4.09918976e+02 4.01881349e-01 2.43833300e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.74471729e+02 1.71050715e-01 2.30674699e-01
K2O[S] 2.86928338e-02 2.81302292e-05 2.89340215e-05
MgO[S] 8.50815634e+00 8.34132975e-03 2.00516825e-02
MnO[S] 5.18898297e+00 5.08723821e-03 6.94823498e-03
Na2O[S1] 1.20070625e-01 1.17716299e-04 1.84018059e-04
P4O10[S] 1.95149139e-01 1.91322685e-04 6.52958859e-05
SiO2[S1] 9.10335175e+00 8.92485465e-03 1.43915687e-02
TiO2[S1] 3.94031481e+02 3.86305374e-01 4.68638424e-01
V2O5[S] 4.94635301e+00 4.84936570e-03 2.58325918e-03
==================================================================
All the other capabilities of the auxi.modelling.process.materials.thermomaterial.MaterialPackage class are not demonstrated here, since the purpose of this section is simply to introduce you to the material, material assay and material package concepts in auxi.modelling.process.materials. For full details on how to use the different Material and MaterialPackage classes and objects, refer to the following section:
- Chemistry Material Calculations
- psd Material Calculations
- psd Slurry Material Calculations
- thermochemistry material Calculations
The final point to make is that the classes in auxi.modelling.process.materials can assist you in perming large numbers of metallurgical calculations with very few lines of code. The purpose of this is to focus you on the process concepts rather than entagle you in the detail of tens or hundreds of stoichiometry and thermochemical calculations. This should keep your code clean and your mind clear, getting the job done well in a short space of time.
The purpose of this section is to explain a number of concepts and demonstrate the use of the Material and MaterialPackage classes in the auxi.modelling.process.materials.thermo module.
You need to create one or more material description files (MDFs) before you can create a material object in Python. Material description data are stored in simple text files with ”.txt” extensions. The most simple format of such a file is the “mix.txt” file shown here:
Compound
Al2O3[S1]
C[S1]
CaO[S]
Cr2O3[S]
Fe2O3[S1]
Fe3O4[S1]
FeO[S]
H2[G]
K2O[S]
MgO[S]
MnO[S]
Na2O[S1]
N2[G]
O2[G]
P4O10[S]
S[S1]
SiO2[S1]
TiO2[S1]
V2O5[S]
The file contains a header row, which in this case only contains the word “Compound”. All subsequent rows contain chemical compound phases. For example, the second line contains the S1 phase of Al2O3. When you consult FactSage, you will see that S1 refers to the gamma phase. The third line contains the graphite phase of carbon, and so forth. The purpose of this file is to tell auxi that materials based on this MDF will contain these compound phases, and nothing else.
Material description files can also contain material assays. The content of the “ilmenite.txt” MDF is shown here:
Compound IlmeniteA IlmeniteB IlmeniteC
Al2O3[S1] 0.01160 0.01550 0.00941
CaO[S] 0.00022 0.00001 0.00017
Cr2O3[S] 0.00008 0.00022 0.00011
Fe2O3[S1] 0.20200 0.47300 0.49674
Fe3O4[S1] 0.00000 0.00000 0.00000
FeO[S] 0.27900 0.19100 0.00000
K2O[S] 0.00004 0.00001 0.00005
MgO[S] 0.01040 0.00580 0.01090
MnO[S] 0.00540 0.00480 0.00525
Na2O[S1] 0.00007 0.00005 0.00031
P4O10[S] 0.00001 0.00032 0.00015
SiO2[S1] 0.00850 0.00490 0.01744
TiO2[S1] 0.47700 0.29400 0.45949
V2O5[S] 0.00360 0.00800 0.00000
The first row still contains the word “Compound” as header for the list of compound phases. The subsequent words in the first row are assay names. An assay name may not contain space or tab characters. If it does, it will be interpreted as more than one name.
The first column of the file has the same meaning as the single column in the “mix.txt” file. It is a list of chemical compound phases that are allowed in materials based on this MDF. All subsequent columns contain assay information. Generally the numbers are mass fractions of the different component phases for the respective material assays. If you will be normalising your assays, the numbers can be masses, percentages or mass fractions, since they will be converted to mass fractions by normalisation.
There is more twist in the MDF tale. You can add your own custom material properties to the file. The “ilmenite.txt” file was modified to include prices for the different ilmenites:
Compound IlmeniteA IlmeniteB IlmeniteC
Al2O3[S1] 0.01160 0.01550 0.00941
CaO[S] 0.00022 0.00001 0.00017
Cr2O3[S] 0.00008 0.00022 0.00011
Fe2O3[S1] 0.20200 0.47300 0.49674
Fe3O4[S1] 0.00000 0.00000 0.00000
FeO[S] 0.27900 0.19100 0.00000
K2O[S] 0.00004 0.00001 0.00005
MgO[S] 0.01040 0.00580 0.01090
MnO[S] 0.00540 0.00480 0.00525
Na2O[S1] 0.00007 0.00005 0.00031
P4O10[S] 0.00001 0.00032 0.00015
SiO2[S1] 0.00850 0.00490 0.01744
TiO2[S1] 0.47700 0.29400 0.45949
V2O5[S] 0.00360 0.00800 0.00000
#
Price[USD/ton] 47.5000 32.2300 45.1400
The name of the property in this case is “Price” and its units are “USD/ton”. There may be no spaces in the string containing the property name and units. In this case the string is “Price[USD/ton]”, which serves the purpose of describing the custom property clearly.
Be careful not to leave empty lines at the end of your material description file. It tends to cause problems.
Now that we have created a few material description files, we can create material objects in Python.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
print(ilmenite)
reductant = Material("Reductant", "./materials/reductant.txt")
print(reductant)
mix = Material("Mix", "./materials/mix.txt")
print(mix)
|
The Material class is imported on line 1. On line 3 a Material object is created, specifying the name of the object as the first parameter, and the location and name of the material description file as the second parameter. Two more Material objects are created on lines 6 and 9. The materials are preted out after creation, with the following result:
====================================================================
Material
====================================================================
Name Ilmenite
--------------------------------------------------------------------
Composition Details (mass fractions)
Compound IlmeniteA IlmeniteB IlmeniteC
--------------------------------------------------------------------
Al2O3[S1] 1.16000000e-02 1.55000000e-02 9.41000000e-03
CaO[S] 2.20000000e-04 1.00000000e-05 1.70000000e-04
Cr2O3[S] 8.00000000e-05 2.20000000e-04 1.10000000e-04
Fe2O3[S1] 2.02000000e-01 4.73000000e-01 4.96740000e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 2.79000000e-01 1.91000000e-01 0.00000000e+00
K2O[S] 4.00000000e-05 1.00000000e-05 5.00000000e-05
MgO[S] 1.04000000e-02 5.80000000e-03 1.09000000e-02
MnO[S] 5.40000000e-03 4.80000000e-03 5.25000000e-03
Na2O[S1] 7.00000000e-05 5.00000000e-05 3.10000000e-04
P4O10[S] 1.00000000e-05 3.20000000e-04 1.50000000e-04
SiO2[S1] 8.50000000e-03 4.90000000e-03 1.74400000e-02
TiO2[S1] 4.77000000e-01 2.94000000e-01 4.59490000e-01
V2O5[S] 3.60000000e-03 8.00000000e-03 0.00000000e+00
--------------------------------------------------------------------
Custom Properties:
--------------------------------------------------------------------
Price[USD/ton] 4.75000000e+01 3.22300000e+01 4.51400000e+01
====================================================================
===================================================
Material
===================================================
Name Reductant
---------------------------------------------------
Composition Details (mass fractions)
Compound ReductantA ReductantB
---------------------------------------------------
C[S1] 8.40973866e-01 1.00000000e+00
H2[G] 1.37955186e-02 0.00000000e+00
O2[G] 4.94339606e-02 0.00000000e+00
N2[G] 6.09802120e-03 0.00000000e+00
S[S1] 2.04933390e-03 0.00000000e+00
Al2O3[S1] 1.20884160e-03 0.00000000e+00
CaO[S] 2.94179980e-03 0.00000000e+00
Fe2O3[S1] 7.85955656e-02 0.00000000e+00
MgO[S] 1.41179360e-03 0.00000000e+00
SiO2[S1] 3.49129950e-03 0.00000000e+00
===================================================
=======================
Material
=======================
Name Mix
-----------------------
Compound
-----------------------
Al2O3[S1]
C[S1]
CaO[S]
Cr2O3[S]
Fe2O3[S1]
Fe3O4[S1]
FeO[S]
H2[G]
K2O[S]
MgO[S]
MnO[S]
Na2O[S1]
N2[G]
O2[G]
P4O10[S]
S[S1]
SiO2[S1]
TiO2[S1]
V2O5[S]
=======================
The material objects are now ready to create material packages.
The simplest way to create material packages is to create empty ones.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
empty_ilmenite_package = ilmenite.create_package()
print(empty_ilmenite_package)
empty_reductant_package = reductant.create_package()
print(empty_reductant_package)
empty_mix_package = mix.create_package()
print(empty_mix_package)
|
The empty packages are created by calling the “create_package” method of the Material objects without passing any parameters.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 0.00000000e+00 kg
Amount 0.00000000e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy 0.00000000e+00 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Cr2O3[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
K2O[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MnO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Na2O[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
P4O10[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
TiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
V2O5[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Reductant
Mass 0.00000000e+00 kg
Amount 0.00000000e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy 0.00000000e+00 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
C[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
H2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
O2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
N2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
S[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Mix
Mass 0.00000000e+00 kg
Amount 0.00000000e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy 0.00000000e+00 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
C[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Cr2O3[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
H2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
K2O[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MnO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Na2O[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
N2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
O2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
P4O10[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
S[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
TiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
V2O5[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
It is just as easy to create packages that contain some mass. Let’s do that with ilmenite.
1 2 3 4 5 6 7 8 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
print(ilma_package)
|
The parameters to the “create_package” method are:
- material assay name, “IlmeniteA”
- mass, 300 kg
- pressure, 1 atm
- temperature, 25 °C
We therefore created 300 kg based on the composition specified by the IlmeniteA assay, at 1 atm pressure and 25 °C temperature. The resulting package is shown here.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 3.00000000e+02 kg
Amount 3.52817004e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -6.87812118e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 1.16241783e-02 9.69390473e-03
CaO[S] 6.61375661e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 2.40500241e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 6.07263107e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 2.79581530e-01 3.30892788e-01
K2O[S] 1.20250120e-02 4.00833734e-05 3.61829148e-05
MgO[S] 3.12650313e+00 1.04216771e-02 2.19865404e-02
MnO[S] 1.62337662e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 2.10437710e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 3.00625301e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 2.55531506e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 1.43398268e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 1.08225108e+00 3.60750361e-03 1.68652807e-03
==================================================================
Now we create another ilmenite package with a different composition, mass and temperature, and add it to the first:
1 2 3 4 5 6 7 8 9 10 11 12 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilmb_package = ilmenite.create_package("IlmeniteB", 500.0, 1.0, 750.0)
ilma_package += ilmb_package
print(ilma_package)
print(ilmb_package)
|
This changes the original “ilma_package”, but the second “ilmb_package” remains the same. This is quite a powerful action, since one line of code does all of the following:
- Calculate the total mass of each component by adding up the component masses from the two packages.
- Calculate the mass fraction of each compound.
- Calculate the mole fraction of each compound.
- Calculate the total amount (in kmol) of compounds in the package.
- Calculate the total enthalpy by adding up the enthalpies of the two original packages.
- Calculate the temperature of the new package.
The resulting two packages are shown below:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 8.00000000e+02 kg
Amount 8.43715862e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 4.88474167e+02 °C
Enthalpy -1.59326344e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 1.12558204e+01 1.40697755e-02 1.30841549e-02
CaO[S] 7.11495448e-02 8.89369310e-05 1.50379294e-04
Cr2O3[S] 1.34313554e-01 1.67891942e-04 1.04738770e-04
Fe2O3[S1] 2.97792900e+02 3.72241125e-01 2.21026985e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.79603251e+02 2.24504063e-01 2.96295501e-01
K2O[S] 1.70369907e-02 2.12962383e-05 2.14370100e-05
MgO[S] 6.03345073e+00 7.54181341e-03 1.77425932e-02
MnO[S] 4.02912637e+00 5.03640796e-03 6.73192250e-03
Na2O[S1] 4.61036642e-02 5.76295802e-05 8.81647712e-05
P4O10[S] 1.63389569e-01 2.04236961e-04 6.82149359e-05
SiO2[S1] 5.01118458e+00 6.26398073e-03 9.88514810e-03
TiO2[S1] 2.90750440e+02 3.63438050e-01 4.31482633e-01
V2O5[S] 5.09183399e+00 6.36479248e-03 3.31812755e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 5.00000000e+02 kg
Amount 4.90898858e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 7.50000000e+02 °C
Enthalpy -9.05451326e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 7.76856687e+00 1.55371337e-02 1.55207829e-02
CaO[S] 5.01197863e-03 1.00239573e-05 1.82066196e-05
Cr2O3[S] 1.10263530e-01 2.20527060e-04 1.47782739e-04
Fe2O3[S1] 2.37066589e+02 4.74133178e-01 3.02416515e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 9.57287918e+01 1.91457584e-01 2.71429867e-01
K2O[S] 5.01197863e-03 1.00239573e-05 1.08388880e-05
MgO[S] 2.90694760e+00 5.81389521e-03 1.46923993e-02
MnO[S] 2.40574974e+00 4.81149948e-03 6.90848565e-03
Na2O[S1] 2.50598931e-02 5.01197863e-05 8.23650657e-05
P4O10[S] 1.60383316e-01 3.20766632e-04 1.15084949e-04
SiO2[S1] 2.45586953e+00 4.91173906e-03 8.32630400e-03
TiO2[S1] 1.47352172e+02 2.94704343e-01 3.75840583e-01
V2O5[S] 4.00958290e+00 8.01916581e-03 4.49078466e-03
==================================================================
Sometimes you need to add material to a package, one compound at a time.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilma_package += ("TiO2[S1]", 150.0)
print(ilma_package)
|
This adds 150 kg of TiO2[S1] to ilma_package. The temperature of the added material is assumed to be the same as that of the original package, which means that ilma_package’s temperature does not change. Here is the result:
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 4.50000000e+02 kg
Amount 5.40632064e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -1.18069622e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 7.74945219e-03 6.32625154e-03
CaO[S] 6.61375661e-02 1.46972369e-04 2.18151669e-04
Cr2O3[S] 2.40500241e-02 5.34444979e-05 2.92683040e-05
Fe2O3[S1] 6.07263107e+01 1.34947357e-01 7.03399852e-02
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 1.86387686e-01 2.15940951e-01
K2O[S] 1.20250120e-02 2.67222489e-05 2.36130050e-05
MgO[S] 3.12650313e+00 6.94778473e-03 1.43484374e-02
MnO[S] 1.62337662e+00 3.60750361e-03 4.23293814e-03
Na2O[S1] 2.10437710e-02 4.67639357e-05 6.28026001e-05
P4O10[S] 3.00625301e-03 6.68056224e-06 1.95873232e-06
SiO2[S1] 2.55531506e+00 5.67847790e-03 7.86650184e-03
TiO2[S1] 2.93398268e+02 6.51996152e-01 6.79508511e-01
V2O5[S] 1.08225108e+00 2.40500241e-03 1.10062984e-03
==================================================================
We can also add a certain mass of a specified compound at a temperature different from the original package.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilma_package += ("TiO2[S1]", 150.0, 1000.0)
print(ilma_package)
|
This action calculates a new total mass, component masses, mass fractions and mole fractions, as well as a new enthalpy and temperature.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 4.50000000e+02 kg
Amount 5.40632064e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 3.84927151e+02 °C
Enthalpy -1.14449836e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 7.74945219e-03 6.32625154e-03
CaO[S] 6.61375661e-02 1.46972369e-04 2.18151669e-04
Cr2O3[S] 2.40500241e-02 5.34444979e-05 2.92683040e-05
Fe2O3[S1] 6.07263107e+01 1.34947357e-01 7.03399852e-02
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 1.86387686e-01 2.15940951e-01
K2O[S] 1.20250120e-02 2.67222489e-05 2.36130050e-05
MgO[S] 3.12650313e+00 6.94778473e-03 1.43484374e-02
MnO[S] 1.62337662e+00 3.60750361e-03 4.23293814e-03
Na2O[S1] 2.10437710e-02 4.67639357e-05 6.28026001e-05
P4O10[S] 3.00625301e-03 6.68056224e-06 1.95873232e-06
SiO2[S1] 2.55531506e+00 5.67847790e-03 7.86650184e-03
TiO2[S1] 2.93398268e+02 6.51996152e-01 6.79508511e-01
V2O5[S] 1.08225108e+00 2.40500241e-03 1.10062984e-03
==================================================================
We very often need to add packages from different materials together. For example, ilmenite and reductant can be added together so that reduction reactions can be modelled.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
reda_package = reductant.create_package("ReductantA", 35.0, 1.0, 25.0)
new_package = ilma_package + reda_package
print(new_package)
|
This, however, does not work. See the last two lines of the error message below.
Traceback (most recent call last):
File "test.py", line 10, in <module>
new_package = ilma_package + reda_package
File "thermochemistry.material.py", line 430, in __add__
self.material.name + "'.")
Exception: Packages of 'Reductant' cannot be added to packages of 'Ilmenite'.
The compound 'C[S1]' was not found in 'Ilmenite'.
Let’s try it by swopping the two material packages around.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
reda_package = reductant.create_package("ReductantA", 35.0, 1.0, 25.0)
new_package = reda_package + ilma_package
print(new_package)
|
Traceback (most recent call last):
File "test.py", line 10, in <module>
new_package = reda_package + ilma_package
File "thermochemistry.material.py", line 430, in __add__
self.material.name + "'.")
Exception: Packages of 'Ilmenite' cannot be added to packages of 'Reductant'.
The compound 'Cr2O3[S]' was not found in 'Reductant'.
Still no luck. These packages cannot be added together because their materials are not compatible. We need to use an intermediate material package from a compatible material that will allow us to add ilmenite and reductant together. This is the purpose of the “mix” material that we created early on.
1 2 3 4 5 6 7 8 9 10 11 12 13 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
reda_package = reductant.create_package("ReductantA", 35.0, 1.0, 25.0)
new_package = mix.create_package()
new_package += ilma_package
new_package += reda_package
print(new_package)
|
Success at last! The mix material package is able to receive all the compound masses from both the ilmenite and reductant packages.
==================================================================
MaterialPackage
==================================================================
Material Mix
Mass 3.35000000e+02 kg
Amount 6.30500835e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -6.92925041e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.52956294e+00 1.05360088e-02 5.49034965e-03
C[S1] 2.94340853e+01 8.78629412e-02 3.88683906e-01
CaO[S] 1.69100559e-01 5.04777788e-04 4.78268203e-04
Cr2O3[S] 2.40500241e-02 7.17911166e-05 2.50965308e-05
Fe2O3[S1] 6.34771555e+01 1.89484046e-01 6.30462073e-02
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 2.50371519e-01 1.85161693e-01
H2[G] 4.82843151e-01 1.44132284e-03 3.79888138e-02
K2O[S] 1.20250120e-02 3.58955583e-05 2.02473128e-05
MgO[S] 3.17591590e+00 9.48034598e-03 1.24977222e-02
MnO[S] 1.62337662e+00 4.84590037e-03 3.62959406e-03
Na2O[S1] 2.10437710e-02 6.28172270e-05 5.38509982e-05
N2[G] 2.13430742e-01 6.37106693e-04 1.20838199e-03
O2[G] 1.73018862e+00 5.16474215e-03 8.57578913e-03
P4O10[S] 3.00625301e-03 8.97388957e-06 1.67954337e-06
S[S1] 7.17266865e-02 2.14109512e-04 3.54772799e-04
SiO2[S1] 2.67751054e+00 7.99256877e-03 7.06780432e-03
TiO2[S1] 1.43398268e+02 4.28054533e-01 2.84772072e-01
V2O5[S] 1.08225108e+00 3.23060025e-03 9.43750984e-04
==================================================================
In the above three sections we demonstrated how material can be added to an existing package. Here we will add material together to create a new package.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilmb_package = ilmenite.create_package("IlmeniteB", 500.0, 1.0, 750.0)
new_package = ilma_package + ilmb_package
print(new_package)
|
This action performs all the calculations to create a new package with properties based on the two original packages. Specifically note that the temperature was automatically calculated.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 8.00000000e+02 kg
Amount 8.43715862e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 4.88474167e+02 °C
Enthalpy -1.59326344e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 1.12558204e+01 1.40697755e-02 1.30841549e-02
CaO[S] 7.11495448e-02 8.89369310e-05 1.50379294e-04
Cr2O3[S] 1.34313554e-01 1.67891942e-04 1.04738770e-04
Fe2O3[S1] 2.97792900e+02 3.72241125e-01 2.21026985e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.79603251e+02 2.24504063e-01 2.96295501e-01
K2O[S] 1.70369907e-02 2.12962383e-05 2.14370100e-05
MgO[S] 6.03345073e+00 7.54181341e-03 1.77425932e-02
MnO[S] 4.02912637e+00 5.03640796e-03 6.73192250e-03
Na2O[S1] 4.61036642e-02 5.76295802e-05 8.81647712e-05
P4O10[S] 1.63389569e-01 2.04236961e-04 6.82149359e-05
SiO2[S1] 5.01118458e+00 6.26398073e-03 9.88514810e-03
TiO2[S1] 2.90750440e+02 3.63438050e-01 4.31482633e-01
V2O5[S] 5.09183399e+00 6.36479248e-03 3.31812755e-03
==================================================================
Now we add a package and specific mass of a compound together to produce a new package.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package + ("TiO2[S1]", 150.0)
print(new_package)
|
The added compound mass is assumed to be at the same temperature as the original package. This results in the new package having the same temperature as the original package.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 4.50000000e+02 kg
Amount 5.40632064e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -1.18069622e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 7.74945219e-03 6.32625154e-03
CaO[S] 6.61375661e-02 1.46972369e-04 2.18151669e-04
Cr2O3[S] 2.40500241e-02 5.34444979e-05 2.92683040e-05
Fe2O3[S1] 6.07263107e+01 1.34947357e-01 7.03399852e-02
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 1.86387686e-01 2.15940951e-01
K2O[S] 1.20250120e-02 2.67222489e-05 2.36130050e-05
MgO[S] 3.12650313e+00 6.94778473e-03 1.43484374e-02
MnO[S] 1.62337662e+00 3.60750361e-03 4.23293814e-03
Na2O[S1] 2.10437710e-02 4.67639357e-05 6.28026001e-05
P4O10[S] 3.00625301e-03 6.68056224e-06 1.95873232e-06
SiO2[S1] 2.55531506e+00 5.67847790e-03 7.86650184e-03
TiO2[S1] 2.93398268e+02 6.51996152e-01 6.79508511e-01
V2O5[S] 1.08225108e+00 2.40500241e-03 1.10062984e-03
==================================================================
Now we add the same compound mass as in the previous section, but at a different temperature.
1 2 3 4 5 6 7 8 9 10 | from auxi.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package + ("TiO2[S1]", 150.0, 1000.0)
print(new_package)
|
The new package now has a different temperature, which is calculated based on the enthalpy of the original package and the enthalpy of the added compound mass.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 4.50000000e+02 kg
Amount 5.40632064e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 3.84927151e+02 °C
Enthalpy -1.14449836e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 7.74945219e-03 6.32625154e-03
CaO[S] 6.61375661e-02 1.46972369e-04 2.18151669e-04
Cr2O3[S] 2.40500241e-02 5.34444979e-05 2.92683040e-05
Fe2O3[S1] 6.07263107e+01 1.34947357e-01 7.03399852e-02
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 1.86387686e-01 2.15940951e-01
K2O[S] 1.20250120e-02 2.67222489e-05 2.36130050e-05
MgO[S] 3.12650313e+00 6.94778473e-03 1.43484374e-02
MnO[S] 1.62337662e+00 3.60750361e-03 4.23293814e-03
Na2O[S1] 2.10437710e-02 4.67639357e-05 6.28026001e-05
P4O10[S] 3.00625301e-03 6.68056224e-06 1.95873232e-06
SiO2[S1] 2.55531506e+00 5.67847790e-03 7.86650184e-03
TiO2[S1] 2.93398268e+02 6.51996152e-01 6.79508511e-01
V2O5[S] 1.08225108e+00 2.40500241e-03 1.10062984e-03
==================================================================
When we need to create a new package by extracting material from an existing material, we use the “extract” method. First of all we can simply specify the total mass to be extracted.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package.extract(75.0)
print(ilma_package)
print(new_package)
|
This removes 75 kg from the original package, and produces a new package of 75 kg. The new package has the same composition, temperature and pressure as the original one.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 2.25000000e+02 kg
Amount 2.64612753e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -5.15859089e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 2.61544012e+00 1.16241783e-02 9.69390473e-03
CaO[S] 4.96031746e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 1.80375180e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 4.55447330e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 6.29058442e+01 2.79581530e-01 3.30892788e-01
K2O[S] 9.01875902e-03 4.00833734e-05 3.61829148e-05
MgO[S] 2.34487734e+00 1.04216771e-02 2.19865404e-02
MnO[S] 1.21753247e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 1.57828283e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 2.25468975e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 1.91648629e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 1.07548701e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 8.11688312e-01 3.60750361e-03 1.68652807e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 7.50000000e+01 kg
Amount 8.82042511e-01 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -1.71953030e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 8.71813372e-01 1.16241783e-02 9.69390473e-03
CaO[S] 1.65343915e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 6.01250601e-03 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 1.51815777e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 2.09686147e+01 2.79581530e-01 3.30892788e-01
K2O[S] 3.00625301e-03 4.00833734e-05 3.61829148e-05
MgO[S] 7.81625782e-01 1.04216771e-02 2.19865404e-02
MnO[S] 4.05844156e-01 5.41125541e-03 6.48625791e-03
Na2O[S1] 5.26094276e-03 7.01459035e-05 9.62343053e-05
P4O10[S] 7.51563252e-04 1.00208434e-05 3.00142421e-06
SiO2[S1] 6.38828764e-01 8.51771685e-03 1.20540764e-02
TiO2[S1] 3.58495671e+01 4.77994228e-01 5.08901291e-01
V2O5[S] 2.70562771e-01 3.60750361e-03 1.68652807e-03
==================================================================
We can also extract all the mass of a single compound from an existing package into a new one.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package.extract("TiO2[S1]")
print(ilma_package)
print(new_package)
|
This modifies the original package’s composition and enthalpy, and creates a new package of the same temperature consisting purely of the specified compound.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.56601732e+02 kg
Amount 1.73267975e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -2.16620609e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 2.22682946e-02 1.97392185e-02
CaO[S] 6.61375661e-02 4.22329724e-04 6.80678509e-04
Cr2O3[S] 2.40500241e-02 1.53574445e-04 9.13231864e-05
Fe2O3[S1] 6.07263107e+01 3.87775474e-01 2.19475361e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 5.35590878e-01 6.73780610e-01
K2O[S] 1.20250120e-02 7.67872226e-05 7.36774791e-05
MgO[S] 3.12650313e+00 1.99646779e-02 4.47701043e-02
MnO[S] 1.62337662e+00 1.03662751e-02 1.32076460e-02
Na2O[S1] 2.10437710e-02 1.34377640e-04 1.95957154e-04
P4O10[S] 3.00625301e-03 1.91968057e-05 6.11165160e-06
SiO2[S1] 2.55531506e+00 1.63172848e-02 2.45451193e-02
TiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
V2O5[S] 1.08225108e+00 6.91085003e-03 3.43419366e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.43398268e+02 kg
Amount 1.79549029e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -4.71191509e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Cr2O3[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
K2O[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MnO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Na2O[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
P4O10[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
TiO2[S1] 1.43398268e+02 1.00000000e+00 1.00000000e+00
V2O5[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
We may not want to extract all the mass of a specific compound. In this case we can specify the mass to extract.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package.extract(("TiO2[S1]", 110.0))
print(ilma_package)
print(new_package)
|
The existing package is modified appropriately and a new package containing only the specified mass of the required compound is produced.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.90000000e+02 kg
Amount 2.15085961e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -3.26363778e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 1.83539657e-02 1.59014304e-02
CaO[S] 6.61375661e-02 3.48092453e-04 5.48337915e-04
Cr2O3[S] 2.40500241e-02 1.26579074e-04 7.35677195e-05
Fe2O3[S1] 6.07263107e+01 3.19612162e-01 1.76803968e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 4.41444520e-01 5.42781136e-01
K2O[S] 1.20250120e-02 6.32895370e-05 5.93527704e-05
MgO[S] 3.12650313e+00 1.64552796e-02 3.60656982e-02
MnO[S] 1.62337662e+00 8.54408749e-03 1.06397557e-02
Na2O[S1] 2.10437710e-02 1.10756690e-04 1.57858278e-04
P4O10[S] 3.00625301e-03 1.58223842e-05 4.92339666e-06
SiO2[S1] 2.55531506e+00 1.34490266e-02 1.97729462e-02
TiO2[S1] 3.33982684e+01 1.75780360e-01 1.94424522e-01
V2O5[S] 1.08225108e+00 5.69605833e-03 2.76650220e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 1.10000000e+02 kg
Amount 1.37731044e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -3.61448340e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Cr2O3[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
K2O[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MnO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Na2O[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
P4O10[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
TiO2[S1] 1.10000000e+02 1.00000000e+00 1.00000000e+00
V2O5[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
==================================================================
We may need to extract all the compounds that appear in a specific material into a new package.
1 2 3 4 5 6 7 8 9 10 11 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
new_package = ilma_package.extract(reductant)
print(ilma_package)
print(new_package)
|
The existing package loses all the masses of components that appear in the specified material. The new package contains these masses and have the same temperature and pressure as the original material.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 2.30038480e+02 kg
Amount 2.99240730e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -5.62518853e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
CaO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Cr2O3[S] 2.40500241e-02 1.04547831e-04 5.28784420e-05
Fe2O3[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 3.64610559e-01 3.90136068e-01
K2O[S] 1.20250120e-02 5.22739153e-05 4.26611298e-05
MgO[S] 0.00000000e+00 0.00000000e+00 0.00000000e+00
MnO[S] 1.62337662e+00 7.05697857e-03 7.64756215e-03
Na2O[S1] 2.10437710e-02 9.14793518e-05 1.13464164e-04
P4O10[S] 3.00625301e-03 1.30684788e-05 3.53880134e-06
SiO2[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
TiO2[S1] 1.43398268e+02 6.23366440e-01 6.00015342e-01
V2O5[S] 1.08225108e+00 4.70465238e-03 1.98848527e-03
==================================================================
==================================================================
MaterialPackage
==================================================================
Material Reductant
Mass 6.99615200e+01 kg
Amount 5.35762740e-01 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -1.25293265e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
C[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
H2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
O2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
N2[G] 0.00000000e+00 0.00000000e+00 0.00000000e+00
S[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
Al2O3[S1] 3.48725349e+00 4.98453077e-02 6.38374820e-02
CaO[S] 6.61375661e-02 9.45342042e-04 2.20134358e-03
Fe2O3[S1] 6.07263107e+01 8.67995875e-01 7.09792759e-01
MgO[S] 3.12650313e+00 4.46888965e-02 1.44788444e-01
SiO2[S1] 2.55531506e+00 3.65245789e-02 7.93799718e-02
==================================================================
It may sometimes be useful to multiply a package by a scalar.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilma_package *= 2.0
print(ilma_package)
|
This doubles the package mass and enthalpy. Temperature, pressure and composition remain the same, since these are intensive properties.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 6.00000000e+02 kg
Amount 7.05634009e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 2.50000000e+01 °C
Enthalpy -1.37562424e+03 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 6.97450697e+00 1.16241783e-02 9.69390473e-03
CaO[S] 1.32275132e-01 2.20458554e-04 3.34280337e-04
Cr2O3[S] 4.81000481e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 1.21452621e+02 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 1.67748918e+02 2.79581530e-01 3.30892788e-01
K2O[S] 2.40500241e-02 4.00833734e-05 3.61829148e-05
MgO[S] 6.25300625e+00 1.04216771e-02 2.19865404e-02
MnO[S] 3.24675325e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 4.20875421e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 6.01250601e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 5.11063011e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 2.86796537e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 2.16450216e+00 3.60750361e-03 1.68652807e-03
==================================================================
Using the “T” property of a MaterialPackage object, it is easy to set the temperature of a package to a new value.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilma_package.T = 1000.0
print(ilma_package)
|
This results in the temperature to be updated, as well as the package’s enthalpy.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 3.00000000e+02 kg
Amount 3.52817004e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 1.00000000e+03 °C
Enthalpy -6.18986580e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 1.16241783e-02 9.69390473e-03
CaO[S] 6.61375661e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 2.40500241e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 6.07263107e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 2.79581530e-01 3.30892788e-01
K2O[S] 1.20250120e-02 4.00833734e-05 3.61829148e-05
MgO[S] 3.12650313e+00 1.04216771e-02 2.19865404e-02
MnO[S] 1.62337662e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 2.10437710e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 3.00625301e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 2.55531506e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 1.43398268e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 1.08225108e+00 3.60750361e-03 1.68652807e-03
==================================================================
We can use the “H” property of a MaterialPackage object to add or subtract enthalpy, or to set it to a new value. This is very useful when building an energy balance.
1 2 3 4 5 6 7 8 9 10 | from auxi.modelling.process.materials.thermo import Material
ilmenite = Material("Ilmenite", "./materials/ilmenite.txt")
reductant = Material("Reductant", "./materials/reductant.txt")
mix = Material("Mix", "./materials/mix.txt")
ilma_package = ilmenite.create_package("IlmeniteA", 300.0, 1.0, 25.0)
ilma_package.H = ilma_package.H + 1.0
print(ilma_package)
|
This updates the package’s enthalpy and automatically re-calculates its temperature.
==================================================================
MaterialPackage
==================================================================
Material Ilmenite
Mass 3.00000000e+02 kg
Amount 3.52817004e+00 kmol
Pressure 1.00000000e+00 atm
Temperature 4.22166385e+01 °C
Enthalpy -6.86812118e+02 kWh
------------------------------------------------------------------
Compound Details
Formula Mass Mass Fraction Mole Fraction
------------------------------------------------------------------
Al2O3[S1] 3.48725349e+00 1.16241783e-02 9.69390473e-03
CaO[S] 6.61375661e-02 2.20458554e-04 3.34280337e-04
Cr2O3[S] 2.40500241e-02 8.01667468e-05 4.48486990e-05
Fe2O3[S1] 6.07263107e+01 2.02421036e-01 1.07784066e-01
Fe3O4[S1] 0.00000000e+00 0.00000000e+00 0.00000000e+00
FeO[S] 8.38744589e+01 2.79581530e-01 3.30892788e-01
K2O[S] 1.20250120e-02 4.00833734e-05 3.61829148e-05
MgO[S] 3.12650313e+00 1.04216771e-02 2.19865404e-02
MnO[S] 1.62337662e+00 5.41125541e-03 6.48625791e-03
Na2O[S1] 2.10437710e-02 7.01459035e-05 9.62343053e-05
P4O10[S] 3.00625301e-03 1.00208434e-05 3.00142421e-06
SiO2[S1] 2.55531506e+00 8.51771685e-03 1.20540764e-02
TiO2[S1] 1.43398268e+02 4.77994228e-01 5.08901291e-01
V2O5[S] 1.08225108e+00 3.60750361e-03 1.68652807e-03
==================================================================
Business Modelling¶
The purpose of this section is to explain a number of concepts and demonstrate the use of the Entity, Component, Activity classes in the auxi.modelling.business module.
Basic Activity¶
A basic activity periodically create a transaction between two specified accounts.
To create an basic activity, import the ‘BasicActivity’ and the create a ‘BasicActivity’
from auxi.modelling.business.basic import BasicActivity
basic_activity = BasicActivity("NameA",
description="DescriptionA",
dt_account="Bank\Default",
cr_account="Sales\Default",
amount=5000,
start=datetime(2016, 2, 1),
end=datetime(2017, 2, 1),
interval=3)
auxi Reference¶
auxi package¶
Subpackages¶
auxi.core package¶
Submodules¶
This module contains helper functions to ease various tasks.
-
auxi.core.helpers.get_date(date)¶ Get the date from a value that could be a date object or a string.
Parameters: date – The date object or string. Returns: The date object.
-
auxi.core.helpers.get_path_relative_to_module(module_file_path, relative_target_path)¶ Calculate a path relative to the specified module file.
Parameters: module_file_path – The file path to the module.
This module contains code used to test core helpers classes.
-
class
auxi.core.objects.NamedObject(name, description=None)¶ Bases:
auxi.core.objects.ObjectBase class for all auxi classes requiring a name and description.
Parameters: - name – the object’s name
- description – the object’s description
-
name¶
This module contains code used to test core object classes.
-
class
auxi.core.objects_test.NamedObjectUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe unit tester for the class being tested.
-
setUp()¶
-
tearDown()¶
-
test__str__()¶ Test whether the __str__ method successfully generates a json string representation of the object.
-
test_constructor()¶ Test whether the constructor successfully initialises the object.
-
This module provides classes to create reports.
-
class
auxi.core.reporting.Report(data_source, output_path=None)¶ Bases:
auxi.core.objects.ObjectBase class for all auxi reports.
-
render(format=<ReportFormat.printout: (1, )>)¶ Render the report in the specified format
Parameters: format – The format. The default format is to print the report to the console. Returns: If the format was set to ‘string’ then a string representation of the report is returned.
-
-
class
auxi.core.reporting.ReportFormat¶ Bases:
enum.EnumRepresents the format the report should be outputted as.
-
csv= <ReportFormat.csv: (4,)>¶
-
latex= <ReportFormat.latex: (2,)>¶
-
matplotlib= <ReportFormat.matplotlib: (6,)>¶
-
png= <ReportFormat.png: 7>¶
-
printout= <ReportFormat.printout: (1,)>¶
-
string= <ReportFormat.string: (5,)>¶
-
txt= <ReportFormat.txt: (3,)>¶
-
This module contains code used to test core reporting classes.
-
class
auxi.core.reporting_test.ReportingUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe unit tester for the class being tested.
-
setUp()¶
-
tearDown()¶
-
test_render_with_file()¶ Test whether a value is returned when a report is rendered in a string format. And wether any of the other formats throw an error.
-
test_render_without_file()¶ Test whether a value is returned when a report is rendered in a string format. And wether any of the other formats throw an error.
-
This module provides classes to manage time.
-
class
auxi.core.time.Clock(name, description=None, start_datetime=datetime.datetime(1, 1, 1, 0, 0), timestep_period_duration=<TimePeriod.month: 7>, timestep_period_count=1)¶ Bases:
auxi.core.objects.NamedObjectRepresents a clock that provices functions to manage a ticking clock based on a time period as well as retreive the current tick’s date since the start date.
-
get_datetime()¶ Get the clock’s current datetime.
Returns: The datetime.
-
get_datetime_at_period_ix(ix)¶ Get the datetime at a given period.
Parameters: period – The index of the period. Returns: The datetime.
-
reset()¶ Resets the clock’s timestep index to ‘0’.
-
tick()¶ Increment the clock’s timestep index.
-
-
class
auxi.core.time.TimePeriod¶ Bases:
enum.EnumRepresents a period in time.
-
day= <TimePeriod.day: 5>¶
-
hour= <TimePeriod.hour: 4>¶
-
millisecond= <TimePeriod.millisecond: 1>¶
-
minute= <TimePeriod.minute: 3>¶
-
month= <TimePeriod.month: 7>¶
-
second= <TimePeriod.second: 2>¶
-
week= <TimePeriod.week: 6>¶
-
year= <TimePeriod.year: 8>¶
-
This module provides testing code for the auxi.core.time module.
Module contents¶
This package contains foundational infrastructure classes and functions that are used throughout the rest of auxi.
auxi.modelling package¶
Subpackages¶
This module provides class and functions for basic business activities.
-
class
auxi.modelling.business.basic.BasicActivity(name, dt_account, cr_account, amount=0, start=datetime.datetime(1, 1, 1, 0, 0), end=datetime.datetime(9999, 12, 31, 23, 59, 59, 999999), interval=1, description=None)¶ Bases:
auxi.modelling.business.structure.ActivityAn activity class that provides the most basic activity functionality: periodically create a transaction between two specified accounts.
Parameters: - name – The name.
- dt_account – The debit account.
- cr_account – The credit account.
- amount – The amount of an activity.
- start – The datetime the activity should be started.
- end – The datetime the activity should be run until.
- interval – The interval of the activity.
- description – The description.
-
get_referenced_accounts()¶ Retrieve the general ledger accounts referenced in this instance.
Returns: The referenced accounts.
-
run(clock, generalLedger)¶ Execute the activity at the current clock cycle.
Parameters: - clock – The clock containing the current execution time and period information.
- generalLedger – The general ledger into which to create the transactions.
-
class
auxi.modelling.business.basic.BasicLoanActivity(name, bank_account, loan_account, interest_account, amount=0, interest_rate=0.0, start=datetime.datetime(1, 1, 1, 0, 0), duration=60, interval=1, description=None)¶ Bases:
auxi.modelling.business.structure.ActivityAn activity class that provides the most basic activity functionality for a loan: Creates a loan transaction and periodically create transactions to consider the interest and to pay the interest.
Parameters: - name – The name.
- description – The description.
- bank_account – The asset account that is increased.
- loan_account – The liability account that is decreased.
- interest_account – The expense account the interest is added to.
- amount – The loan amount. The default amount is 0
- interest_rate – The interest rate as a fraction of the whole (e.g. 0.15 = 15%). The default value is 0.0
- start – The datetime the activity should be started.
- duration – The duration of the loan in months.
- interval – The interval of the activity.
-
amount¶
-
get_referenced_accounts()¶ Retrieve the general ledger accounts referenced in this instance.
Returns: The referenced accounts.
-
interest_rate¶
-
prepare_to_run(clock, period_count)¶ Prepare the activity for execution.
Parameters: - clock – The clock containing the execution start time and execution period information.
- period_count – The total amount of periods this activity will be requested to be run for.
-
run(clock, generalLedger)¶ Execute the activity at the current clock cycle.
Parameters: - clock – The clock containing the current execution time and period information.
- generalLedger – The general ledger into which to create the transactions.
This module provides testing code for the auxi.modelling.business.basic module.
-
class
auxi.modelling.business.basic_test.BasicActivityUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.business.basic.BasicActivity class.
-
setUp()¶
-
test__meet_exection_criteria()¶ Test that the activity only meets the execution criteria when it’s amount is greater than 0.
-
test_constructor()¶
-
test_get_referenced_accounts()¶ Test that the activity run method get_referenced_accounts accounts matches the debit and credit accounts self.object was initialised with.
-
test_run()¶ Test that the activity run method creates a transaction with an amount of 5000.
-
-
class
auxi.modelling.business.basic_test.BasicLoanActivityUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.business.basic.BasicLoanActivity class.
-
setUp()¶
-
test__meet_exection_criteria()¶ Test that the activity only meets the execution criteria when it’s amount is greater than 0 and its duration is greater than 0.
-
test_constructor()¶
-
test_get_referenced_accounts()¶ Test that the activity run method get_referenced_accounts accounts matches the debit and credit accounts self.object was initialised with.
-
test_run_first_month()¶ Test that the activity run method creates a transaction with an amount of 180000 on the first month. No other transactions
-
test_run_last_month()¶ Test that the activity run method creates settled the loan on the loans’ last month and that the transactions
-
test_run_third_month()¶ Test that the activity run method accrued the interest correctly.
-
This module provides classes to work with business models.
-
class
auxi.modelling.business.models.TimeBasedModel(name, description=None, start_datetime=datetime.datetime(2016, 8, 5, 6, 10, 41, 348824), period_duration=<TimePeriod.year: 8>, period_count=1)¶ Bases:
auxi.core.objects.NamedObjectRepresents an time based model class. An instance of this class is by default configured to run only once, thus functioning as a steady state model. The instance’s time based parameters must be configured for it to function as a time based model.
Parameters: - name – The name.
- description – The description.
- start_datetime – The start datetime of the model.
- period_duration – The duration of the model’s time period. e.g. month, day etc.
- period_count – The number of periods to execute the model for.
-
create_entity(name, gl_structure, description=None)¶ Create an entity and add it to the model.
Parameters: - name – The entity name.
- gl_structure – The entity’s general ledger structure.
- description – The entity description.
Returns: The created entity.
-
name¶
-
prepare_to_run()¶ Prepare the model for execution.
-
remove_entity(name)¶ Remove an entity from the model.
Parameters: name – The name of the entity to remove.
-
run()¶ Execute the model.
This module provides testing code for the classes in the auxi.modelling.business.models module.
-
class
auxi.modelling.business.models_test.TimeBasedModelUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.business.models.TimeBasedModel class.
-
setUp()¶
-
test_constructor()¶
-
test_create_entity()¶
-
test_prepare_to_run()¶ Test that the model’s entities prepare_to_run is called when the model’s prepare_to_run is called.
-
test_remove_entity()¶
-
test_run()¶ Test that the model’s entities run is called when the model’s run is called. Also test that the model was run for the expected timeperiod.
-
test_set_name()¶ Test wether the name changes when it is set, that the model’s path is updated and that the model’s children’s paths are updated correctly.
-
This module provides an classes used to create a business structure.
-
class
auxi.modelling.business.structure.Activity(name, start=datetime.datetime(1, 1, 1, 0, 0), end=datetime.datetime(9999, 12, 31, 23, 59, 59, 999999), interval=1, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents an activity base class. An activity will typically represent a transaction activity in a business.
Parameters: - name – The name.
- description – The description.
- start – The datetime the activity should be started.
- end – The datetime the activity should be run until.
- interval – The interval of the activity.
-
get_referenced_accouts()¶ Retrieve the general ledger accounts referenced in this instance.
Returns: The referenced accounts.
-
name¶
-
prepare_to_run(clock, period_count)¶ Prepare the activity for execution.
Parameters: - clock – The clock containing the execution start time and execution period information.
- period_count – The total amount of periods this activity will be requested to be run for.
-
set_parent_path(value)¶ Set the parent path and the path from the new parent path.
Parameters: value – The path to the object’s parent
-
class
auxi.modelling.business.structure.Component(name, gl, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents an component class. A component class that represents a component of an entity. A component has business activities
Parameters: - name – The name.
- description – The description.
-
add_activity(activity)¶ Add an activity to the component.
Parameters: activity – The activity.
-
create_component(name, description=None)¶ Create a sub component in the business component.
Parameters: - name – The new component’s name.
- description – The new component’s description.
Returns: The created component.
-
get_activity(name)¶ Retrieve an activity given its name.
Parameters: name – The name of the activity. Returns: The activity.
-
get_component(name)¶ Retrieve a child component given its name.
Parameters: name – The name of the component. Returns: The component.
-
name¶
-
prepare_to_run(clock, period_count)¶ Prepare the component for execution.
Parameters: - clock – The clock containing the execution start time and execution period information.
- period_count – The total amount of periods this activity will be requested to be run for.
-
remove_component(name)¶ Remove a sub component from the component.
Parameters: name – The name of the component to remove.
-
run(clock, generalLedger)¶ Execute the component at the current clock cycle.
Parameters: - clock – The clock containing the current execution time and period information.
- generalLedger – The general ledger into which to create the transactions.
-
set_parent_path(value)¶ Set the parent path and the path from the new parent path.
Parameters: value – The path to the object’s parent.
-
class
auxi.modelling.business.structure.Entity(name, gl_structure, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents an entity class. An entity consists of business components e.g. Sales department. It executes its components and performs financial year end transcations.
Parameters: - name – The name.
- gl_structure – The general ledger structure the entity’s general ledger will be initialized with.
- description – The description.
- period_count – The number of periods the entity should be run for.
-
create_component(name, description=None)¶ Create a component in the business entity.
Parameters: - name – The component’s name.
- description – The component’s description.
Returns: The created component.
-
name¶
-
prepare_to_run(clock, period_count)¶ Prepare the entity for execution.
Parameters: - clock – The clock containing the execution start time and execution period information.
- period_count – The total amount of periods this activity will be requested to be run for.
-
remove_component(name)¶ Remove a component from the entity.
Parameters: name – The name of the component to remove.
-
run(clock)¶ Execute the entity at the current clock cycle.
Parameters: clock – The clock containing the current execution time and period information.
-
set_parent_path(value)¶ Set the parent path and the path from the new parent path.
Parameters: value – The path to the object’s parent
This module provides testing code for the auxi.modelling.business.activity module.
@author: Ex Mente Technologies (Pty) Ltd
-
class
auxi.modelling.business.structure_test.ActivityUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.business.structure.Activity class.
-
setUp()¶
-
test__meet_exection_criteria()¶
-
test_constructor()¶
-
test_get_path()¶
-
test_get_referenced_accounts()¶
-
test_prepare_to_run()¶
-
test_set_name()¶ Test wether the name changes when it is set and that the activity’s path is updated correctly.
-
test_set_parent_path()¶
-
-
class
auxi.modelling.business.structure_test.ComponentUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.business.structure.Component class.
-
setUp()¶
-
test_add_activity_invalid_account_name()¶
-
test_add_activity_valid_account_name()¶
-
test_constructor()¶
-
test_create_component()¶
-
test_get_activity_exists()¶
-
test_get_activity_not_exists()¶
-
test_get_component_exists()¶
-
test_get_component_not_exists()¶
-
test_prepare_to_run()¶ Test that the component run’s its activities’ prepare_to_run methods.
-
test_remove_component()¶
-
test_run()¶ Test that the component runs its activities.
-
test_set_name()¶ Test wether the name changes when it is set, that the component’s name changes and that the component’s children’s paths are updated correctly.
-
test_set_parent_path()¶
-
-
class
auxi.modelling.business.structure_test.EntityUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.entity.component class.
-
setUp()¶
-
test__perform_year_end_gross_profit()¶ Test that the year end gross profit account is closed correctly.
-
test__perform_year_end_gross_profit_and_income_summary()¶ Test that the year end gross profit and income summary accounts are summed up correctly.
-
test__perform_year_end_income_summary()¶ Test that the year end income summary account is closed correctly.
-
test__perform_year_end_income_tax()¶
-
test__perform_year_end_procedure()¶ Test that all the year end accounts has been closed of correctly.
-
test__perform_year_end_retained_earnings()¶ Test that the year end retained earnings account is closed correctly.
-
test_constructor()¶
-
test_create_component()¶
-
test_getitem_exists()¶
-
test_getitem_not_exists()¶
-
test_prepare_to_run()¶ Test that the entity run’s its component’ prepare_to_run methods.
-
test_remove_component()¶
-
test_run()¶ Test that the entity runs its components.
-
test_set_name()¶ Test wether the name changes when it is set, that the entity’s name changes and that the component’s children’s paths are updated correctly.
-
test_set_parent_path()¶
-
auxi.modelling.business Package
The purpose of this package is to provide common classes and functions for the auxi.modelling.business namespace
This module provides classes representing the accounting double entry system.
-
auxi.modelling.financial.des.AT¶ alias of
AccountType
-
class
auxi.modelling.financial.des.AccountType¶ Bases:
enum.EnumRepresents the type of general ledger account.
-
asset= <AccountType.asset: 1>¶
-
equity= <AccountType.equity: 2>¶
-
expense= <AccountType.expense: 3>¶
-
liability= <AccountType.liability: 4>¶
-
revenue= <AccountType.revenue: 5>¶
-
-
class
auxi.modelling.financial.des.GeneralLedger(name, structure, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents the account structure of a general ledger.
Parameters: - name – The name.
- structure – The general ledger structure.
- description – The description.
-
balance_sheet(end=datetime.datetime(9999, 12, 31, 23, 59, 59, 999999), format=<ReportFormat.printout: (1, )>, output_path=None)¶ Generate a transaction list report.
Parameters: - end – The end date to generate the report for.
- format – The format of the report.
- output_path – The path to the file the report is written to. If None, then the report is not written to a file.
Returns: The generated report.
-
create_transaction(name, description=None, tx_date=datetime.date(1, 1, 1), dt_account=None, cr_account=None, source=None, amount=0.0)¶ Create a transaction in the general ledger.
Parameters: - name – The transaction’s name.
- description – The transaction’s description.
- tx_date – The date of the transaction.
- cr_account – The transaction’s credit account’s name.
- dt_account – The transaction’s debit account’s name.
- source – The name of source the transaction originated from.
- amount – The transaction amount.
Returns: The created transaction.
-
income_statement(start=datetime.datetime(1, 1, 1, 0, 0), end=datetime.datetime(9999, 12, 31, 23, 59, 59, 999999), format=<ReportFormat.printout: (1, )>, component_path='', output_path=None)¶ Generate a transaction list report.
Parameters: - start – The start date to generate the report for.
- end – The end date to generate the report for.
- format – The format of the report.
- component_path – The path of the component to filter the report’s transactions by.
- output_path – The path to the file the report is written to. If None, then the report is not written to a file.
Returns: The generated report.
-
transaction_list(start=datetime.datetime(1, 1, 1, 0, 0), end=datetime.datetime(9999, 12, 31, 23, 59, 59, 999999), format=<ReportFormat.printout: (1, )>, component_path='', output_path=None)¶ Generate a transaction list report.
Parameters: - start – The start date to generate the report for.
- end – The end date to generate the report for.
- format – The format of the report.
- component_path – The path of the component to filter the report’s transactions by.
- output_path – The path to the file the report is written to. If None, then the report is not written to a file.
Returns: The generated report.
-
class
auxi.modelling.financial.des.GeneralLedgerAccount(name, description=None, number=None, account_type=<AccountType.revenue: 5>)¶ Bases:
auxi.core.objects.NamedObjectRepresents an account of a general ledger.
Parameters: - name – The name.
- description – The description.
- number – The number.
- account_type – The type of account.
-
create_account(name, number=None, description=None)¶ Create a sub account in the account.
Parameters: - name – The account name.
- description – The account description.
- number – The account number.
Returns: The created account.
-
get_child_account(account_name)¶ Retrieves a child account. This could be a descendant nested at any level.
Parameters: account_name – The name of the account to retrieve. Returns: The child account, if found, else None.
-
name¶
-
remove_account(name)¶ Remove an account from the account’s sub accounts.
Parameters: name – The name of the account to remove.
-
set_parent_path(value)¶ Set the parent path and the path from the new parent path.
Parameters: value – The path to the object’s parent
-
class
auxi.modelling.financial.des.GeneralLedgerStructure(name, description=None)¶ Bases:
auxi.core.objects.NamedObjectThe account structure of a general ledger.
Parameters: - name – The name.
- description – The description.
-
get_account(account_name)¶ Retrieves an account from the general ledger structure given the account name.
Parameters: account_name – The account name. Returns: The requested account, if found, else None.
-
get_account_decendants(account)¶ Retrieves an account’s decendants from the general ledger structure given the account name.
Parameters: account_name – The account name. Returns: The decendants of the account.
-
report(format=<ReportFormat.printout: (1, )>, output_path=None)¶ Returns a report of this class.
Parameters: - format – The format of the report.
- output_path – The path to the file the report is written to. If None, then the report is not written to a file.
Returns: The decendants of the account.
-
validate_account_names(names)¶ Validates wether the accounts in a list of account names exists.
Parameters: names – The names of the accounts. Returns: The decendants of the account.
-
class
auxi.modelling.financial.des.Transaction(name, description=None, tx_date=datetime.date(1, 1, 1), dt_account=None, cr_account=None, source=None, amount=0.0, is_closing_dt_account=False, is_closing_cr_account=False)¶ Bases:
auxi.core.objects.NamedObjectRepresents a financial transaction between two general ledger accounts.
Parameters: - name – The name.
- description – The description.
- tx_date – The transaction’s date.
- dt_account – The account to debit.
- cr_account – The account to credit.
- source – The source that created the transaction.
- amount – The transaction’s amount.
- is_closing_dt_account – Specifies wether this is a closing debit account.
- is_closing_cr_account – Specifies wether this is a closing credit account.
-
class
auxi.modelling.financial.des.TransactionTemplate(name, dt_account, cr_account, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents a template for how a transaction is to be created.
Parameters: - name – The name of the transaction.
- description – The description of the transaction.
- dt_account – The account to debit.
- cr_account – The account to credit.
This module provides testing code for the auxi.modelling.financial.des module.
-
class
auxi.modelling.financial.des_test.GeneralLedgerAccountUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.financial.des.GeneralLedgerAccount class.
-
setUp()¶
-
test_constructor()¶
-
test_create_account()¶
-
test_get_child_account()¶
-
test_remove_account()¶
-
test_set_parent_path()¶
-
-
class
auxi.modelling.financial.des_test.GeneralLedgerStructureUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.financial.des.generalledgerstructure class.
-
setUp()¶
-
test_constructor()¶ Test the the variables has been initialised and that the default accounts has been created.
-
test_get_account()¶
-
test_get_account_decendants()¶
-
test_report()¶
-
test_validate_account_name_invalid()¶
-
test_validate_account_name_valid()¶
-
-
class
auxi.modelling.financial.des_test.GeneralLedgerUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.financial.des.GeneralLedger class.
-
setUp()¶
-
test_constructor()¶
-
test_create_transaction()¶
-
This module provides classes to manage currencies.
-
class
auxi.modelling.financial.reporting.BalanceSheet(data_source, end=datetime.date(9999, 12, 31), output_path=None)¶ Bases:
auxi.modelling.financial.reporting.ReportReport a balance sheet of a general ledger.
Parameters: - data_source – The object to report on.
- end – The end date to generate the report for.
- output_path – The path to write the report file to.
-
class
auxi.modelling.financial.reporting.GeneralLedgerStructure(data_source, output_path=None)¶ Bases:
auxi.modelling.financial.reporting.ReportReport on a general ledger structure.
Parameters: - data_source – The object to report on.
- output_path – The path to write the report file to.
-
class
auxi.modelling.financial.reporting.IncomeStatement(data_source, start=datetime.date(1, 1, 1), end=datetime.date(9999, 12, 31), component_path='', output_path=None)¶ Bases:
auxi.modelling.financial.reporting.ReportReport an income statement of a general ledger.
Parameters: - data_source – The object to report on.
- end – The start date to generate the report for.
- end – The end date to generate the report for.
- component_path – The path of the component to filter the report’s transactions by.
- output_path – The path to write the report file to.
-
class
auxi.modelling.financial.reporting.Report(data_source, output_path=None)¶ Bases:
auxi.core.reporting.ReportBase class for reports.
Parameters: - data_source – The object to report on.
- output_path – The path to write the report file to.
-
class
auxi.modelling.financial.reporting.ReportType¶ Bases:
enum.EnumRepresents a report type, e.g. balance sheet or income statement.
-
balance_sheet= <ReportType.balance_sheet: (1,)>¶
-
cash_flow= <ReportType.cash_flow: 4>¶
-
income_statement= <ReportType.income_statement: (2,)>¶
-
transaction_list= <ReportType.transaction_list: (3,)>¶
-
-
class
auxi.modelling.financial.reporting.TransactionList(data_source, start=datetime.date(1, 1, 1), end=datetime.date(9999, 12, 31), component_path='', output_path=None)¶ Bases:
auxi.modelling.financial.reporting.ReportReport on a list of transactions.
Parameters: - data_source – The object to report on.
- end – The start date to generate the report for.
- end – The end date to generate the report for.
- component_path – The path of the component to filter the report’s transactions by.
- output_path – The path to write the report file to.
This module provides testing code for the auxi.modelling.financial.des module.
auxi.modelling.financial Package
The purpose of this package is to provide common classes and functions for the the auxi.modelling.financial namespace
This module provides classes to work with materials and material packages that are described with chemical compositions.
-
class
auxi.modelling.process.materials.chem.Material(name, file_path, description=None)¶ Bases:
auxi.core.objects.NamedObjectA material consisting of multiple chemical compounds.
Parameters: - name – The material’s name.
- file_path – The path of the material definition file.
- description – the material’s description
The format of the text file is as follows:
- The lines are space separated. The values in a line are separated by one or more spaces.
- The first line is a heading line.
- All subsequent lines contain a compound formula, followed by mass fractions.
- The first column lists the compounds in the material.
- All subsequent columns describe assays of the material.
The following is an example of a material text file:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
Compound IlmeniteA IlmeniteB IlmeniteC Al2O3 0.01160 0.01550 0.00941 CaO 0.00022 0.00001 0.00017 Cr2O3 0.00008 0.00022 0.00011 Fe2O3 0.20200 0.47300 0.49674 Fe3O4 0.00000 0.00000 0.00000 FeO 0.27900 0.19100 0.00000 K2O 0.00004 0.00001 0.00005 MgO 0.01040 0.00580 0.01090 MnO 0.00540 0.00480 0.00525 Na2O 0.00007 0.00005 0.00031 P4O10 0.00001 0.00032 0.00015 SiO2 0.00850 0.00490 0.01744 TiO2 0.47700 0.29400 0.45949 V2O5 0.00360 0.00800 0.00000
-
add_assay(name, assay)¶ Add an assay to the material.
Parameters: - name – The name of the new assay.
- assay – A list containing the compound mass fractions for the assay. The sequence of the assay’s elements must correspond to the sequence of the material’s compounds.
-
create_empty_assay()¶ Create an empty array to store an assay. The array’s length will be equal to the number of compounds in the material.
Returns: A floating point array.
-
create_package(assay=None, mass=0.0, normalise=True)¶ Create a MaterialPackage based on the specified parameters.
Parameters: - assay – The name of the assay based on which the package must be created.
- mass – [kg] The mass of the package.
- normalise – Indicates whether the assay must be normalised before creating the package.
Returns: The created MaterialPackage.
-
get_assay_total(name)¶ Calculate the total of the specified assay.
Parameters: name – The name of the assay. Returns: The total mass fraction of the specified assay.
-
get_compound_index(compound)¶ Determine the index of the specified compound.
Parameters: compound – The formula and phase of the specified compound, e.g. ‘Fe2O3[S1]’. Returns: The index of the specified compound.
-
class
auxi.modelling.process.materials.chem.MaterialPackage(material, compound_masses)¶ Bases:
auxi.core.objects.ObjectA package of a material consisting of multiple chemical compounds.
Parameters: - material – A reference to the Material to which self belongs.
- compound_masses – [kg] The masses of the compounds in the package.
-
add_to(other)¶ Add another chem material package to this material package.
Parameters: other – The other material package.
-
clear()¶ Set all the compound masses in the package to zero.
-
clone()¶ Create a complete copy of self.
Returns: A MaterialPackage that is identical to self.
-
extract(other)¶ Extract ‘other’ from self, modifying self and returning the extracted material as a new package.
Parameters: other – Can be one of the following:
- float: A mass equal to other is extracted from self. Self is reduced by other and the extracted package is returned as a new package.
- tuple (compound, mass): The other tuple specifies the mass of a compound to be extracted. It is extracted from self and the extracted mass is returned as a new package.
- string: The ‘other’ string specifies the compound to be extracted. All of the mass of that compound will be removed from self and a new package created with it.
Returns: A new material package containing the material that was extracted from self.
-
get_assay()¶ Determine the assay of self.
Returns: [mass fractions] An array containing the assay of self.
-
get_compound_mass(compound)¶ Get the mass of the specified compound in the package.
Parameters: compound – The formula of the compound, e.g. Fe2O3. Returns: [kg]
-
get_compound_mass_fraction(compound)¶ Get the mass fraction of the specified compound in self.
Parameters: compound – The formula and phase of the compound, e.g. Fe2O3. Returns: []
-
get_element_mass(element)¶ Determine the masses of elements in the package.
Returns: [kg] An array of element masses. The sequence of the elements in the result corresponds with the sequence of elements in the element list of the material.
-
get_element_mass_dictionary()¶ Determine the masses of elements in the package and return as a dictionary.
Returns: [kg] A dictionary of element symbols and masses.
-
get_element_masses()¶ Get the masses of elements in the package.
Returns: [kg] An array of element masses. The sequence of the elements in the result corresponds with the sequence of elements in the element list of the material.
-
get_mass()¶ Get the mass of the package.
Returns: [kg]
This module provides testing code for classes in the chem module.
-
class
auxi.modelling.process.materials.chem_test.ChemMaterialPackageUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.process.materials.chemistry.material.Material class.
-
add_incompatible_packages()¶
-
setUp()¶
-
test_add_operator_1()¶ other = MaterialPackage
Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_add_operator_2()¶ Tests the scenario when a ‘mix’ is created and two packages ‘mixed’ into the mix package.
-
test_add_operator_3()¶ other = tuple (compound, mass) Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_clone()¶
-
test_constructor()¶
-
test_extract_1()¶
-
test_get_assay()¶
-
test_get_compound_mass()¶
-
test_get_element_masses()¶
-
test_get_mass()¶
-
test_multiply_operator()¶
-
test_subtract_operator_2()¶
-
test_subtract_operator_3()¶
-
-
class
auxi.modelling.process.materials.chem_test.ChemMaterialUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.process.materials.chem.Material class.
-
assertAlmostEqual(first, second, places=14, msg=None, delta=None)¶
-
setUp()¶
-
test_add_assay()¶
-
test_constructor()¶
-
test_create_empty_assay()¶
-
test_create_package()¶
-
test_get_assay_total()¶
-
test_get_compound_index()¶
-
This module provides a material class that can do thermochemical calculations.
-
class
auxi.modelling.process.materials.core.Material(name, state_of_matter=<StateOfMatter.unknown: 0>, property_models=None, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents a material consisting of multiple chemical compounds, having the ability to do thermochemical calculations.
Parameters: - name – A name for the material.
- state_of_matter – The material’s state of matter, e.g. liquid.
- file_path – The location of the file containing the material’s data.
- description – the material’s description
-
Cp(**state)¶ Calculate the Cp value given the material state.
Parameters: **state – material state
Returns: float
-
alpha(**state)¶ Calculate the alpha value given the material state.
Parameters: **state – material state
Returns: float
-
beta(**state)¶ Calculate the alpha value given the material state.
Parameters: **state – material state
Returns: float
-
k(**state)¶ Calculate the k value given the material state.
Parameters: **state – material state
Returns: float
-
mstate= None¶ State of matter.
-
mu(**state)¶ Calculate the mu value given the material state.
Parameters: **state – material state
Returns: float
-
nu(**state)¶ Calculate the nu value given the material state.
Parameters: **state – material state
Returns: float
-
rho(**state)¶ Calculate the rho value given the material state.
Parameters: **state – material state
Returns: float
This module provides testing code for classes in the chem module.
This module provides psd material and material package classes that can do size distribution calculations.
-
class
auxi.modelling.process.materials.psd.Material(name, file_path, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents a particulate material consisting of multiple particle size classes.
Parameters: - name – The material’s name.
- file_path – The path of the material definition file.
- description – the material’s description
The format of the text file is as follows:
- The lines are space separated. The values in a line are separated by one or more spaces.
- The first line is a heading line.
- All subsequent lines contain a particle size, followed by mass fractions.
- Particle sizes are indicated in [meter].
- The first column lists the particle sizes in the material. Each class must be interpreted as “mass fraction retained”. In other words if the size class is indicated as 307.2E-3, it means that it is the class of material retained on a 307.2mm screen, and can also be though of as +307.2mm material. The first size class represents the largest particles. The final size class should be zero, as it represents all material that passed through the smallest aperture screen.
- All subsequent columns describe assays of the material.
The following is an example of a material text file:
1 2 3 4 5 6 7 8 9 10 11
Compound FeedA MillCharge 307.2E-3 0.20 0.02 108.6E-3 0.18 0.06 38.4E-3 0.17 0.04 13.6E-3 0.07 0.03 4.8E-3 0.13 0.03 1.7E-3 0.07 0.04 600.0E-6 0.06 0.18 210.0E-6 0.02 0.50 75.0E-6 0.10 0.10 0.0E0 0.00 0.00
-
add_assay(name, assay)¶ Add an assay to the material.
Parameters: - name – The name of the new assay.
- assay – A numpy array containing the size class mass fractions for the assay. The sequence of the assay’s elements must correspond to the sequence of the material’s size classes.
-
create_empty_assay()¶ Create an empty array to store an assay. The array’s length will be equal to the number of size classes in the material.
Returns: A floating point array.
-
create_package(assay=None, mass=0.0, normalise=True)¶ Create a MaterialPackage based on the specified parameters.
Parameters: - assay – The name of the assay based on which the package must be created.
- mass – [kg] The mass of the package.
- normalise – Indicates whether the assay must be normalised before creating the package.
Returns: The created MaterialPackage.
-
get_assay_total(name)¶ Calculate the total of the specified assay.
Parameters: name – The name of the assay. Returns: The total mass fraction of the specified assay.
-
get_size_class_index(size_class)¶ Determine the index of the specified size class.
Parameters: size_class – The formula and phase of the specified size class, e.g. ‘Fe2O3[S1]’. Returns: The index of the specified size class.
-
class
auxi.modelling.process.materials.psd.MaterialPackage(material, size_class_masses)¶ Bases:
auxi.core.objects.ObjectA package of a material consisting of multiple particle size classes.
Properties defined here:
Parameters: - material – A reference to the Material to which self belongs.
- size_class_masses – [kg] [kg] The masses of the size classes in the package.
-
add_to(other)¶ Add another psd material package to this material package.
Parameters: other – The other material package.
-
clear()¶ Set all the size class masses in the package to zero.
-
clone()¶ Create a complete copy of self.
Returns: A MaterialPackage that is identical to self.
-
extract(other)¶ Extract ‘other’ from self, modifying self and returning the extracted material as a new package.
Parameters: other – Can be one of the following:
- float: A mass equal to other is extracted from self. Self is reduced by other and the extracted package is returned as a new package.
- tuple (size class, mass): The other tuple specifies the mass of a size class to be extracted. It is extracted from self and the extracted mass is returned as a new package.
- string: The ‘other’ string specifies the size class to be extracted. All of the mass of that size class will be removed from self and a new package created with it.
Returns: A new material package containing the material that was extracted from self.
-
get_assay()¶ Determine the assay of self.
Returns: [mass fractions] An array containing the assay of self.
-
get_mass()¶ Determine the mass of self.
returns: [kg] The mass of self.
-
get_size_class_mass(size_class)¶ Determine the mass of the specified size class in self.
Parameters: size_class – The formula and phase of the size class, e.g. ‘Fe2O3[S1]’ Returns: [kg] The mass of the size class in self.
-
get_size_class_mass_fraction(size_class)¶ Determine the mass fraction of the specified size class in self.
Parameters: size_class – The formula and phase of the size class, e.g. ‘Fe2O3[S1]’ Returns: The mass fraction of the size class in self.
This module provides testing code for the psdmaterial module.
@author: Ex Mente Technologies (Pty) Ltd
-
class
auxi.modelling.process.materials.psd_test.PsdMaterialPackageUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.process.materials.psd.material.MaterialPackage class.
-
setUp()¶
-
test_add_operator_1()¶ other = MaterialPackage Test whether the add operator calculates the resulting package correctly.
-
test_add_operator_3()¶ other = tuple (size_class, mass) Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_clone()¶
-
test_constructor()¶
-
test_extract_1()¶
-
test_get_assay()¶
-
test_get_mass()¶
-
test_get_size_class_mass()¶
-
test_multiply_operator()¶
-
test_subtract_operator_2()¶
-
test_subtract_operator_3()¶
-
-
class
auxi.modelling.process.materials.psd_test.PsdMaterialUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.process.materials.psd.Material class.
-
setUp()¶
-
test_add_assay()¶
-
test_constructor()¶
-
test_create_empty_assay()¶
-
test_create_package()¶
-
test_get_assay_total()¶
-
test_get_size_class_index()¶
-
This module provides material and material package classes that can do size distribution and slurry calculations.
-
class
auxi.modelling.process.materials.slurry.Material(name, file_path, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents a particulate material consisting of multiple particle size classes.
Parameters: - name – The material’s name.
- file_path – The path of the material definition file.
- description – the material’s description
The format of the text file is as follows:
- The lines are space separated. The values in a line are separated by one or more spaces.
- The first line is a heading line.
- The second line contains the density of the solid material.
- The third line contains the water fraction of the slurry (wet basis).
- All subsequent lines contain a particle size, followed by mass fractions (dry basis).
- Particle sizes are indicated in [meter].
- The first column lists the particle sizes in the material. Each class must be interpreted as “mass fraction retained”. In other words if the size class is indicated as 307.2E-3, it means that it is the class of material retained on a 307.2mm screen, and can also be though of as +307.2mm material. The first size class represents the largest particles. The final size class should be zero, as it represents all material that passed through the smallest aperture screen.
- All subsequent columns describe assays of the material.
The following is an example of a material text file:
1 2 3 4 5 6 7 8 9 10 11 12 13
SizeClass DryFeedA DryMillCharge WetFeedA WetMillCharge Water solid_density 3.00 3.00 3.00 3.00 1.0. H2O 0.00 0.00 0.80 0.60 1.00 307.2E-3 0.20 0.02 0.20 0.02 0.00 108.6E-3 0.18 0.06 0.18 0.06 0.00 38.4E-3 0.17 0.04 0.17 0.04 0.00 13.6E-3 0.07 0.03 0.07 0.03 0.00 4.8E-3 0.13 0.03 0.13 0.03 0.00 1.7E-3 0.07 0.04 0.07 0.04 0.00 600.0E-6 0.06 0.18 0.06 0.18 0.00 210.0E-6 0.02 0.50 0.02 0.50 0.00 75.0E-6 0.10 0.09 0.10 0.09 0.00 0.0E0 0.00 0.00 0.00 0.00 0.00
-
add_assay(name, solid_density, H2O_fraction, assay)¶ Add an assay to the material.
Parameters: - name – The name of the new assay.
- assay – A numpy array containing the size class mass fractions for the assay. The sequence of the assay’s elements must correspond to the sequence of the material’s size classes.
-
create_empty_assay()¶ Create an empty array to store an assay. The array’s length will be equal to the number of size classes in the material.
Returns: A floating point array.
-
create_package(assay=None, mass=0.0, normalise=True)¶ Create a MaterialPackage based on the specified parameters.
Parameters: - assay – The name of the assay based on which the package must be created.
- mass – [kg] The mass of the package.
- normalise – Indicates whether the assay must be normalised before creating the package.
Returns: The created MaterialPackage.
-
get_assay_total(name)¶ Calculate the total of the specified assay.
Parameters: name – The name of the assay. Returns: The total mass fraction of the specified assay.
-
get_size_class_index(size_class)¶ Determine the index of the specified size class.
Parameters: size_class – The formula and phase of the specified size class, e.g. ‘Fe2O3[S1]’. Returns: The index of the specified size class.
-
class
auxi.modelling.process.materials.slurry.MaterialPackage(material, solid_density, H2O_mass, size_class_masses)¶ Bases:
auxi.core.objects.ObjectA package of a slurry material consisting of multiple particle size classes.
Parameters: - material – A reference to the Material to which self belongs.
- size_class_masses – [kg] [kg] The masses of the size classes in the package.
-
clear()¶ Set all the size class masses and H20_mass in the package to zero and the solid_density to 1.0
-
clone()¶ Create a complete copy of self.
Returns: A MaterialPackage that is identical to self.
-
extract(other)¶ Extract ‘other’ from self, modifying self and returning the extracted material as a new package.
Parameters: other – Can be one of the following:
- float: A mass equal to other is extracted from self. Self is reduced by other and the extracted package is returned as a new package.
- tuple (size class, mass): The other tuple specifies the mass of a size class to be extracted. It is extracted from self and the extracted mass is returned as a new package.
- string: The ‘other’ string specifies the size class to be extracted. All of the mass of that size class will be removed from self and a new package created with it.
Returns: A new material package containing the material that was extracted from self.
-
get_assay()¶ Determine the assay of self.
Returns: [mass fractions] An array containing the assay of self.
-
get_density()¶ Determine the density of self.
-
get_mass()¶ Determine the mass of self.
Returns: [kg] The mass of self.
-
get_mass_fraction_solids()¶ Determine the mass fraction of the solids of self.
-
get_size_class_mass(size_class)¶ Determine the mass of the specified size class in self.
Parameters: size_class – The formula and phase of the size class, e.g. ‘Fe2O3[S1]’ Returns: [kg] The mass of the size class in self.
-
get_size_class_mass_fraction(size_class)¶ Determine the mass fraction of the specified size class in self.
Parameters: size_class – The formula and phase of the size class, e.g. Fe2O3[S1] Returns: The mass fraction of the size class in self.
-
get_solid_mass()¶ Determine the solid mass of self.
Returns: [kg] The solid mass of self.
-
get_volume()¶ Determine the volume of self.
-
get_volume_fraction_solids()¶ Determine the volume fraction of the solids of self.
This module provides testing code for the psdslurrymaterial module.
@author: Ex Mente Technologies (Pty) Ltd
-
class
auxi.modelling.process.materials.slurry_test.SlurryMaterialPackageUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCase-
setUp()¶
-
test___str__()¶
-
test_add_operator_1()¶ other = MaterialPackage Test whether the add operator calculates the resulting package correctly.
-
test_add_operator_3()¶ other = tuple (size_class, mass) Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_clone()¶
-
test_constructor()¶
-
test_extract_1()¶
-
test_get_assay()¶
-
test_get_mass()¶
-
test_get_size_class_mass()¶
-
test_multiply_operator()¶
-
test_subtract_operator_2()¶
-
test_subtract_operator_3()¶
-
-
class
auxi.modelling.process.materials.slurry_test.SlurryMaterialUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseTester for the auxi.modelling.process.materials.slurry.Material class.
-
setUp()¶
-
test_add_assay()¶
-
test_constructor()¶
-
test_create_empty_assay()¶
-
test_create_package()¶
-
test_get_assay_total()¶
-
test_get_size_class_index()¶
-
This module provides a material class that can do thermochemical calculations.
-
class
auxi.modelling.process.materials.thermo.Material(name, file_path, description=None)¶ Bases:
auxi.core.objects.NamedObjectRepresents a material consisting of multiple chemical compounds, having the ability to do thermochemical calculations.
Parameters: - name – A name for the material.
- file_path – The location of the file containing the material’s data.
- description – the material’s description
The format of the text file is as follows:
- The items in a line are separated by one or more spaces or tabs.
- The first line is a heading line. It contains the word “Compound” followed by zero or more assay names.
- Subsequent lines contain a compound formula and phase, followed by a mass fraction for each assay.
- The list of compounds and mass fractions can be ended off with a “#” character. This indicates that custom material properties follow below in the lines below the hash.
- If a custom material property is defined, a value must be provided for each assay name. A price custom property is used as an example below.
The following is an example of a material text file:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
Compound IlmeniteA IlmeniteB IlmeniteC Al2O3[S1] 0.01160 0.01550 0.00941 CaO[S] 0.00022 0.00001 0.00017 Cr2O3[S] 0.00008 0.00022 0.00011 Fe2O3[S1] 0.20200 0.47300 0.49674 Fe3O4[S1] 0.00000 0.00000 0.00000 FeO[S1] 0.27900 0.19100 0.00000 K2O[S] 0.00004 0.00001 0.00005 MgO[S] 0.01040 0.00580 0.01090 MnO[S] 0.00540 0.00480 0.00525 Na2O[S1] 0.00007 0.00005 0.00031 P4O10[S] 0.00001 0.00032 0.00015 SiO2[S1] 0.00850 0.00490 0.01744 TiO2[S1] 0.47700 0.29400 0.45949 V2O5[S] 0.00360 0.00800 0.00000 # Price[USD/kg] 1.2 1.3 1.1
-
add_assay(name, assay)¶ Add an assay to the material.
Parameters: - name – Assay name.
- assay – Numpy array containing the compound mass fractions for the assay. The sequence of the assay’s elements must correspond to the sequence of the material’s compounds.
-
compound_count= None¶ The number of chemical compounds in the material.
-
compounds= None¶ The material’s list of chemical compounds.
-
converted_assays= None¶ A dictionary containing converted assays for this material.
-
create_empty_assay()¶ Create an empty array to store an assay.
The array’s length will be equal to the number of compounds in the material.
Returns: Empty assay array.
-
create_package(assay=None, mass=0.0, P=1.0, T=25.0, normalise=True)¶ Create a MaterialPackage based on the specified parameters.
Parameters: - assay – Name of the assay to be used to create the package.
- mass – Package mass. [kg]
- P – Package pressure. [atm]
- T – Package temperature. [°C]
- normalise – Indicates whether the assay must be normalised before creating the package.
Returns: MaterialPackage object.
-
description= None¶ The material’s description.
-
get_assay_total(name)¶ Calculate the total/sum of the specified assay’s mass fractions.
Parameters: name – Assay name. Returns: Total mass fraction.
-
get_compound_index(compound)¶ Determine the specified compound’s index.
Parameters: compound – Formula and phase of a compound, e.g. “Fe2O3[S1]”. Returns: Compound index.
-
name= None¶ The material’s name.
-
raw_assays= None¶ A dictionary containing raw assays for this material.
-
class
auxi.modelling.process.materials.thermo.MaterialPackage(material, compound_masses, P=1.0, T=25.0)¶ Bases:
auxi.core.objects.ObjectRepresents a quantity of material consisting of multiple chemical compounds, having a specific mass, pressure, temperature and enthalpy.
Parameters: - material – A reference to the Material to which self belongs.
- compound_masses – Package compound masses. [kg]
- P – Package pressure. [atm]
- T – Package temperature. [°C]
-
H¶ Get the enthalpy of the package.
Returns: Enthalpy. [kWh]
-
P¶ Determine the pressure of the package.
Returns: Pressure. [atm]
-
T¶ Get the temperature of of the package.
Returns: Temperature. [°C]
-
amount¶ Determine the sum of mole amounts of all the compounds.
Returns: Amount. [kmol]
-
clear()¶ Set all the compound masses in the package to zero. Set the pressure to 1, the temperature to 25 and the enthalpy to zero.
-
clone()¶ Create a complete copy of the package.
Returns: A new MaterialPackage object.
-
extract(other)¶ Extract ‘other’ from this package, modifying this package and returning the extracted material as a new package.
Parameters: other – Can be one of the following:
- float: A mass equal to other is extracted from self. Self is reduced by other and the extracted package is returned as a new package.
- tuple (compound, mass): The other tuple specifies the mass of a compound to be extracted. It is extracted from self and the extracted mass is returned as a new package.
- string: The ‘other’ string specifies the compound to be extracted. All of the mass of that compound will be removed from self and a new package created with it.
- Material: The ‘other’ material specifies the list of compounds to extract.
Returns: New MaterialPackage object.
-
get_assay()¶ Determine the assay of the package.
Returns: Array of mass fractions.
-
get_compound_amount(compound)¶ Determine the mole amount of the specified compound.
Returns: Amount. [kmol]
-
get_compound_amounts()¶ Determine the mole amounts of all the compounds.
Returns: List of amounts. [kmol]
-
get_compound_mass(compound)¶ Determine the mass of the specified compound in the package.
Parameters: compound – Formula and phase of a compound, e.g. “Fe2O3[S1]”. Returns: Mass. [kg]
-
get_element_mass(element)¶ Determine the mass of the specified elements in the package.
Returns: Masses. [kg]
-
get_element_mass_dictionary()¶ Determine the masses of elements in the package and return as a dictionary.
Returns: Dictionary of element symbols and masses. [kg]
-
get_element_masses(elements=None)¶ Determine the masses of elements in the package.
Returns: Array of element masses. [kg]
-
mass¶ Get the mass of the package.
Returns: [kg]
This module provides testing code for classes in the thermo module.
-
class
auxi.modelling.process.materials.thermo_test.ThermoMaterialPackageUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseUnit tester for the auxi.modelling.process.materials.thermo.MaterialPackage class.
-
add_incompatible_packages()¶
-
setUp()¶
-
test___str__()¶
-
test_add_operator_1()¶ Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_add_operator_2()¶
-
test_add_operator_3()¶ other = tuple (compound, mass)
Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_add_operator_4()¶ other = tuple (compound, mass, temperature)
Test whether the add operator calculates the resulting package correctly. Results were checked against FactSage results. They are not exactly the same, since the magnetic and other non-cp contributions are omitted by the thermo module.
-
test_clone()¶
-
test_constructor()¶
-
test_extract_1()¶
-
test_extract_2()¶
-
test_extract_3()¶
-
test_get_H()¶
-
test_get_P()¶
-
test_get_T()¶
-
test_get_assay()¶
-
test_get_compound_mass()¶
-
test_get_element_masses()¶
-
test_mass()¶
-
test_multiply_operator()¶
-
test_set_H()¶
-
test_set_T()¶
-
-
class
auxi.modelling.process.materials.thermo_test.ThermoMaterialUnitTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseUnit tester for the auxi.modelling.process.materials.thermo.Material class.
-
setUp()¶
-
test_add_assay()¶
-
test_constructor()¶
-
test_create_empty_assay()¶
-
test_create_package()¶
-
test_get_assay_total()¶
-
test_get_compound_index()¶
-
This package provides classes and functions for working with different types of materials and material packages.
The purpose of this package is to provide common classes and functions for the the auxi.modelling.process namespace
Module contents¶
The purpose of this package is to provide common classes and functions for the auxi.modelling namespace
auxi.tools package¶
Subpackages¶
This module provides a number of functions for doing stoichiometry calculations.
-
class
auxi.tools.chemistry.stoichiometry.Element(period, group, atomic_number, symbol, molar_mass)¶ Bases:
auxi.core.objects.ObjectAn element in the periodic table.
Parameters: - period – Period to which the element belongs.
- group – Group to which the element belongs.
- atomic_number – Number of protons in the element’s nucleus.
- symbol – Element’s symbol.
- molar_mass – [kg/kmol] Element’s standard atomic mass.
-
auxi.tools.chemistry.stoichiometry.amount(compound, mass)¶ Calculate the number of moles in the specified mass of a chemical compound.
Parameters: - compound – Formula and phase of a compound, e.g. ‘Fe2O3[S1]’. The phase may be omitted.
- mass – [kg]
Returns: Amount. [kmol]
-
auxi.tools.chemistry.stoichiometry.amount_fractions(masses)¶ Calculate the mole fractions from the specified compound masses.
Parameters: masses – [kg] dictionary, e.g. {‘SiO2’: 3.0, ‘FeO’, 1.5} Returns: [mole fractions] dictionary
-
auxi.tools.chemistry.stoichiometry.amounts(masses)¶ Calculate the amounts from the specified compound masses.
Parameters: masses – [kg] dictionary, e.g. {‘SiO2’: 3.0, ‘FeO’, 1.5} Returns: [kmol] dictionary
-
auxi.tools.chemistry.stoichiometry.convert_compound(mass, source, target, element)¶ Convert the specified mass of the source compound to the target using element as basis.
Parameters: - mass – Mass of from_compound. [kg]
- source – Formula and phase of the original compound, e.g. ‘Fe2O3[S1]’.
- target – Formula and phase of the target compound, e.g. ‘Fe[S1]’.
- element – Element to use as basis for the conversion, e.g. ‘Fe’ or ‘O’.
Returns: Mass of target. [kg]
-
auxi.tools.chemistry.stoichiometry.element_mass_fraction(compound, element)¶ Determine the mass fraction of an element in a chemical compound.
Parameters: - compound – Formula of the chemical compound, ‘FeCr2O4’.
- element – Element, e.g. ‘Cr’.
Returns: Element mass fraction.
-
auxi.tools.chemistry.stoichiometry.element_mass_fractions(compound, elements)¶ Determine the mass fractions of a list of elements in a chemical compound.
Parameters: - compound – Formula and phase of a chemical compound, e.g. ‘Fe2O3[S1]’.
- elements – List of elements, [‘Si’, ‘O’, ‘Fe’].
Returns: Mass fractions.
-
auxi.tools.chemistry.stoichiometry.elements(compounds)¶ Determine the set of elements present in a list of chemical compounds.
The list of elements is sorted alphabetically.
Parameters: compounds – List of compound formulas and phases, e.g. [‘Fe2O3[S1]’, ‘Al2O3[S1]’]. Returns: List of elements.
-
auxi.tools.chemistry.stoichiometry.mass(compound, amount)¶ Calculate the mass of the specified amount of a chemical compound.
Parameters: - compound – Formula and phase of a compound, e.g. ‘Fe2O3[S1]’. The phase may be omitted.
- amount – [kmol]
Returns: Mass. [kg]
-
auxi.tools.chemistry.stoichiometry.mass_fractions(amounts)¶ Calculate the mole fractions from the specified compound masses.
Parameters: masses – [kg] dictionary, e.g. {‘SiO2’: 3.0, ‘FeO’, 1.5} Returns: [mass fractions] dictionary
-
auxi.tools.chemistry.stoichiometry.masses(amounts)¶ Calculate the masses from the specified compound amounts.
Parameters: masses – [kmol] dictionary, e.g. {‘SiO2’: 3.0, ‘FeO’, 1.5} Returns: [kg] dictionary
-
auxi.tools.chemistry.stoichiometry.molar_mass(compound='')¶ Determine the molar mass of a chemical compound.
The molar mass is usually the mass of one mole of the substance, but here it is the mass of 1000 moles, since the mass unit used in pmpy is kg.
Parameters: compound – Formula of a chemical compound, e.g. ‘Fe2O3’. Returns: Molar mass. [kg/kmol]
-
auxi.tools.chemistry.stoichiometry.stoichiometry_coefficient(compound, element)¶ Determine the stoichiometry coefficient of an element in a chemical compound.
Parameters: - compound – Formula of a chemical compound, e.g. ‘SiO2’.
- element – Element, e.g. ‘Si’.
Returns: Stoichiometry coefficient.
-
auxi.tools.chemistry.stoichiometry.stoichiometry_coefficients(compound, elements)¶ Determine the stoichiometry coefficients of the specified elements in the specified chemical compound.
Parameters: - compound – Formula of a chemical compound, e.g. ‘SiO2’.
- elements – List of elements, e.g. [‘Si’, ‘O’, ‘C’].
Returns: List of stoichiometry coefficients.
This module contains all the code used to test the testee module.
-
class
auxi.tools.chemistry.stoichiometry_test.StoichFunctionTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe function tester for the stoichiometry module.
-
assertAlmostEqual(first, second, places=14, msg=None, delta=None)¶
-
test_amount()¶ Test whether the amount of a compound is calculated correctly.
-
test_amount_fractions()¶ Test whether compound amount fractions are calculated correctly.
-
test_amounts()¶ Test whether compound amounts are calculated correctly.
-
test_convert_compound()¶ Test whether compound conversions are calculated correctly.
-
test_element_mass_fraction()¶ Test whether an element mass fraction is calculated correctly.
-
test_element_mass_fractions()¶ Test whether a list of element mass fraction is calculated correctly.
-
test_elements()¶ Test whether the set of elements in a list of compounds is calculated correctly.
-
test_invalid_characters()¶ Test whether an exception is raised when a compound formula contains an invalid character.
-
test_mass()¶ Test whether the mass of a compound is calculated correctly.
-
test_mass_fractions()¶ Test whether compound mass fractions are calculated correctly.
-
test_masses()¶ Test whether compound masses are calculated correctly.
-
test_molar_mass()¶ Test whether the molar mass of a compound is calculated correctly.
-
test_stoichiometry_coefficient()¶ Test whether the stoichiometry coefficient of a specified element in a compound is calculated correctly.
-
test_stoichiometry_coefficients()¶ Test whether the stoichiometry coefficients of a specified list of elements in a compound is calculated correctly.
-
This module provides classes and functions for doing thermochemical calculations.
-
class
auxi.tools.chemistry.thermochemistry.Compound(dictionary)¶ Bases:
auxi.core.objects.ObjectRepresents a chemical compound.
Parameters: dictionary – Dictionary containing the data required to initialise the compound. -
Cp(phase, temperature)¶ Calculate the heat capacity of a phase of the compound at a specified temperature.
Parameters: - phase – A phase of the compound, e.g. ‘S’, ‘L’, ‘G’.
- temperature – [K]
Returns: [J/mol/K] Heat capacity.
-
G(phase, temperature)¶ Calculate the Gibbs free energy of a phase of the compound at a specified temperature.
Parameters: - phase – A phase of the compound, e.g. ‘S’, ‘L’, ‘G’.
- temperature – [K]
Returns: [J/mol] Gibbs free energy.
-
H(phase, temperature)¶ Calculate the enthalpy of a phase of the compound at a specified temperature.
Parameters: - phase – A phase of the compound, e.g. ‘S’, ‘L’, ‘G’.
- temperature – [K]
Returns: [J/mol] Enthalpy.
-
S(phase, temperature)¶ Calculate the enthalpy of a phase of the compound at a specified temperature.
Parameters: - phase – A phase of the compound, e.g. ‘S’, ‘L’, ‘G’.
- temperature – [K]
Returns: [J/mol/K] Entropy.
-
formula= None¶ Chemical formula, e.g. ‘Fe’, ‘CO2’.
-
get_phase_list()¶ Get a list of the compound’s phases.
Returns: List of phases.
-
get_reference()¶
-
molar_mass= None¶ Molar mass. [kg/mol]
-
-
auxi.tools.chemistry.thermochemistry.Cp(compound_string, temperature, mass=1.0)¶ Calculate the heat capacity of the compound for the specified temperature and mass.
Parameters: - compound_string – Formula and phase of chemical compound, e.g. ‘Fe2O3[S1]’.
- temperature – [°C]
- mass – [kg]
Returns: [kWh/K] Heat capacity.
-
class
auxi.tools.chemistry.thermochemistry.CpRecord(dictionary)¶ Bases:
auxi.core.objects.ObjectA heat capacity (Cp) equation record for a compound phase over a specific temperature range.
Parameters: dictionary – A dictionary containing the data required to initialise the phase. -
Cp(temperature)¶ Calculate the heat capacity of the compound phase.
Parameters: temperature – [K] Returns: [J/mol/K] Heat capacity.
-
H(temperature)¶ Calculate the portion of enthalpy of the compound phase covered by this Cp record.
Parameters: temperature – [K] Returns: [J/mol] Enthalpy.
-
S(temperature)¶ Calculate the portion of entropy of the compound phase covered by this Cp record.
Parameters: temperature – [K] Returns: Entropy. [J/mol/K]
-
Tmax= None¶ [K] The maximum temperature of the range covered by this record.
-
Tmin= None¶ [K] The minimum temperature of the range covered by this record.
-
-
auxi.tools.chemistry.thermochemistry.G(compound_string, temperature, mass=1.0)¶ Calculate the Gibbs free energy of the compound for the specified temperature and mass.
Parameters: - compound_string – Formula and phase of chemical compound, e.g. ‘Fe2O3[S1]’.
- temperature – [°C]
- mass – [kg]
Returns: [kWh] Gibbs free energy.
-
auxi.tools.chemistry.thermochemistry.H(compound_string, temperature, mass=1.0)¶ Calculate the enthalpy of the compound for the specified temperature and mass.
Parameters: - compound_string – Formula and phase of chemical compound, e.g. ‘Fe2O3[S1]’.
- temperature – [°C]
- mass – [kg]
Returns: [kWh] Enthalpy.
-
class
auxi.tools.chemistry.thermochemistry.Phase(dictionary)¶ Bases:
auxi.core.objects.NamedObjectA phase of a chemical compound.
Parameters: dictionary – Dictionary containing the data required to initialise the phase. -
Cp(temperature)¶ Calculate the heat capacity of the compound phase at the specified temperature.
Parameters: temperature – [K] Returns: [J/mol/K] The heat capacity of the compound phase.
-
DHref= None¶ [J/mol] The formation enthalpy of the phase at Tref.
-
G(temperature)¶ Calculate the heat capacity of the compound phase at the specified temperature.
Parameters: temperature – [K] Returns: [J/mol] The Gibbs free energy of the compound phase.
-
H(temperature)¶ Calculate the enthalpy of the compound phase at the specified temperature.
Parameters: temperature – [K] Returns: [J/mol] The enthalpy of the compound phase.
-
S(temperature)¶ Calculate the entropy of the compound phase at the specified temperature.
Parameters: temperature – [K] Returns: [J/mol/K] The entropy of the compound phase.
-
Sref= None¶ [J/mol/K] The standard entropy of the phase at Tref.
-
Tref= None¶ [K] The reference temperature of the phase.
-
name= None¶ The phase’s name, e.g. solid, liquid, gas, etc.
-
symbol= None¶ The phase’s symbol, e.g. S1 = solid 1, L = liquid, etc.
-
-
auxi.tools.chemistry.thermochemistry.S(compound_string, temperature, mass=1.0)¶ Calculate the entropy of the compound for the specified temperature and mass.
Parameters: - compound_string – Formula and phase of chemical compound, e.g. ‘Fe2O3[S1]’.
- temperature – [°C]
- mass – [kg]
Returns: [kWh/K] Entropy.
-
auxi.tools.chemistry.thermochemistry.get_datafile_references()¶ Retrieve all the references used by the datafiles.
-
auxi.tools.chemistry.thermochemistry.list_compounds()¶ List all compounds that are currently loaded in the thermo module, and their phases.
-
auxi.tools.chemistry.thermochemistry.load_data_auxi(path='')¶ Load all the thermochemical data auxi files located at a path.
Parameters: path – Path at which the data files are located.
-
auxi.tools.chemistry.thermochemistry.load_data_factsage(path='')¶ Load all the thermochemical data factsage files located at a path.
Parameters: path – Path at which the data files are located.
-
auxi.tools.chemistry.thermochemistry.molar_mass(compound)¶ Determine the molar mass of a chemical compound.
Parameters: compound – Formula of a chemical compound, e.g. ‘Fe2O3’. Returns: [kg/mol] Molar mass.
-
auxi.tools.chemistry.thermochemistry.write_compound_to_auxi_file(directory, compound)¶ Writes a compound to an auxi file at the specified directory.
Parameters: - dir – The directory.
- compound – The compound.
This module provides testing code for the thermochemistry module.
-
class
auxi.tools.chemistry.thermochemistry_test.ThermoFunctionTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe function tester for the thermochemistry module.
-
assertAlmostEqual(first, second, places=14, msg=None, delta=None)¶
-
test_Cp()¶
-
test_G()¶
-
test_H()¶
-
test_S()¶
-
test_compound_get_phase_list()¶
-
test_cpRecord___str__()¶
-
test_get_datafile_references()¶
-
test_get_reference()¶
-
test_load_data_auxi()¶
-
test_molar_mass()¶
-
test_phase___str__()¶
-
This package provides chemistry-related tools to make various tasks quick, easy and accurate.
This module provides tools for calculating material physical properties.
-
class
auxi.tools.materialphysicalproperties.core.DataSet(csvfilepath)¶ Bases:
objectContains a data set used to create and/or test a material physical property model.
Parameters: csvfilepath – path to the csv file that contains the data -
create_template(material, path, show=False)¶ Create a template csv file for a data set.
Parameters: - material – the name of the material
- path – the path of the directory where the file must be written
- show – a boolean indicating whether the created file should be displayed after creation
-
-
class
auxi.tools.materialphysicalproperties.core.Model(material, proprty, symbol, display_symbol, units, state_schema, references, datasets)¶ Bases:
auxi.core.objects.ObjectBase class of models that describe the variation of a specific material physical property.
param material: the name of the material being described, e.g. “Air” param proprty: the name of the property being described, e.g. “density” param symbol: the symbol of the property being described, e.g. “rho” param display symbol: the display symbol of the property being described, e.g. “ - ho”
param units: the units used to express the property, e.g. “kg/m3” param references: a list of literature references on which this model implementation is based, e.g. [‘lienhard2015’, ‘smith2006’] param datasets: a list of data sets on which this model implementation is based, e.g. [‘dataset-air-lienhard2015.csv’]
-
calculate(**state)¶ Base calculate method for models. Validates the material state parameter(s).
Parameters: **state – The material state
-
class
auxi.tools.materialphysicalproperties.core.StateOfMatter¶ Bases:
enum.Enum-
gas= <StateOfMatter.gas: 4>¶
-
gas_plasma= <StateOfMatter.gas_plasma: 12>¶
-
liquid= <StateOfMatter.liquid: 2>¶
-
liquid_gas_plasma= <StateOfMatter.liquid_gas_plasma: 14>¶
-
liquid_plasma= <StateOfMatter.liquid_plasma: 10>¶
-
plasma= <StateOfMatter.plasma: 8>¶
-
solid= <StateOfMatter.solid: 1>¶
-
solid_gas= <StateOfMatter.solid_gas: 5>¶
-
solid_liquid= <StateOfMatter.solid_liquid: 3>¶
-
solid_liquid_gas= <StateOfMatter.solid_liquid_gas: 7>¶
-
solid_liquid_gas_plasma= <StateOfMatter.solid_liquid_gas_plasma: 15>¶
-
solid_liquid_plasma= <StateOfMatter.solid_liquid_plasma: 11>¶
-
solid_plasma= <StateOfMatter.solid_plasma: 9>¶
-
unknown= <StateOfMatter.unknown: 0>¶
-
This module contains all the code used to test the testee module.
-
class
auxi.tools.materialphysicalproperties.core_test.DataSetTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the DataSet class.
-
test_construct()¶ Test whether a data set is constructed successfully from a file.
-
test_create_template()¶
-
test_description()¶ Test whether the data set description is successfully loaded.
-
test_material()¶ Test whether the material name is successfully loaded.
-
test_name()¶ Test whether the data set name is successfully loaded.
-
test_parameter_names()¶ Test whether the data set parameter names are successfully loaded.
-
test_parameter_symbols()¶ Test whether the data set parameter symbols are successfully loaded.
-
test_parameter_units()¶ Test whether the data set parameter units are successfully loaded.
-
test_reference()¶ Test whether the data set reference is successfully loaded.
-
This module provides physical property data sets and models for gases.
This module provides tools for calculating physical properties of an ideal gas.
-
class
auxi.tools.materialphysicalproperties.idealgas.BetaT¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in the thermal expansion coefficient of an ideal gas as a function of temperature.
-
class
auxi.tools.materialphysicalproperties.idealgas.RhoT(molar_mass, P)¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in density of an ideal gas as a function of temperature.
Parameters: - molar_mass – [g/mol] average molar mass of the gas
- P – [Pa] pressure
-
P= None¶ [Pa] pressure
-
calculate(**state)¶ Calculate the density at the specified temperature.
Parameters: T – [K] temperature Returns: [kg/m3] density The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
mm= None¶ [kg/mol] average molar mass of the gas
-
class
auxi.tools.materialphysicalproperties.idealgas.RhoTP(molar_mass)¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in density of an ideal gas as a function of temperature and pressure.
Parameters: molar_mass – [g/mol] average molar mass of the gas -
calculate(**state)¶ Calculate the density at the specified temperature and pressure.
Parameters: - T – [K] temperature
- P – [Pa] pressure
Returns: [kg/m3] density
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
mm= None¶ [kg/mol] average molar mass of the gas
-
-
class
auxi.tools.materialphysicalproperties.idealgas.RhoTPx¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in density of an ideal gas as a function of temperature, pressure, and molar composition.
-
calculate(**state)¶ Calculate the density at the specified temperature, pressure, and composition.
Parameters: - T – [K] temperature
- P – [Pa] pressure
- x – [mole fraction] dictionary of compounds and mole fractions
Returns: [kg/m3] density
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
This module contains all the code used to test the testee module.
-
class
auxi.tools.materialphysicalproperties.idealgas_test.BetaTTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the BetaT class.
-
test_calculate()¶ Test whether the property value is calculated successfully.
-
test_call()¶ Test whether the property value is calculated successfully via the __call__ magic method.
-
test_construct()¶ Test whether a model is constructed successfully.
-
-
class
auxi.tools.materialphysicalproperties.idealgas_test.RhoTPTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the RhoTP class.
-
test_calculate()¶ Test whether the property value is calculated successfully.
-
test_call()¶ Test whether the property value is calculated successfully via the __call__ magic method.
-
test_create()¶ Test whether a model is created successfully.
-
-
class
auxi.tools.materialphysicalproperties.idealgas_test.RhoTPxTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the RhoTPx class.
-
test_calculate()¶ Test whether the property value is calculated successfully.
-
test_call()¶ Test whether the property value is calculated successfully via the __call__ magic method.
-
test_create()¶ Test whether a model is created successfully.
-
-
class
auxi.tools.materialphysicalproperties.idealgas_test.RhoTTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the RhoT class.
-
test_calculate()¶ Test whether the property value is calculated successfully.
-
test_call()¶ Test whether the property value is calculated successfully via the __call__ magic method.
-
test_create()¶ Test whether a model is created successfully.
-
This module provides physical property data sets and models for liquids.
This module provides tools for calculating material physical properties.
-
class
auxi.tools.materialphysicalproperties.polynomial.PolynomialModelT(material, proprty, symbol, display_symbol, units, references, datasets, coeffs)¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that uses polynomial fits on experimental data to describe the variation of a specific material physical property as a function of temperature.
param material: the name of the material being described, e.g. “Air” param proprty: the name of the property being described, e.g. “density” param symbol: the symbol of the property being described, e.g. “rho” param display symbol: the display symbol of the property being described, e.g. “ - ho”
param units: the units used to express the property, e.g. “kg/m3” param references: a list of literature references on which this model implementation is based, e.g. [‘lienhard2015’, ‘smith2006’] param datasets: a list of data sets on which this model implementation is based, e.g. [‘dataset-air-lienhard2015.csv’] param coeffs: polynomial coefficients sorted from highest to lowest power
-
calculate(**state)¶ Calculate the material physical property at the specified temperature in the units specified by the object’s ‘property_units’ property.
Parameters: T – [K] temperature Returns: physical property value
-
create(dataset, symbol, degree)¶ Create a model object from the data set for the property specified by the supplied symbol, using the specified polynomial degree.
Parameters: - dataset – a DataSet object
- symbol – the symbol of the property to be described, e.g. ‘rho’
- degree – the polynomial degree to use
Returns: a new PolynomialModelT object
-
plot(dataset, path, show=False)¶
This module contains all the code used to test the testee module.
-
class
auxi.tools.materialphysicalproperties.polynomial_test.PolynomialModelTTester(methodName='runTest')¶ Bases:
unittest.case.TestCaseThe tester for the PolynomialModelT class.
-
test_calculate()¶ Test whether the property value is calculated successfully.
-
test_call()¶ Test whether the property value is calculated successfully via the __call__ magic method.
-
test_construct()¶ Test whether a model is constructed successfully.
-
test_create()¶ Test whether a model is created successfully from a data set.
-
test_plot()¶ Test whether the plots are created.
-
test_read()¶ Test whether a model is created successfully by loading it from a json file.
-
test_write()¶ Test whether a model is successfully written to a json file.
-
This module provides physical property data sets and models for slags.
-
class
auxi.tools.materialphysicalproperties.slags.RiboudViscosityTx¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in the dynamic viscosity of liquid slag as a function of temperature and composition expressed in mole fraction.
-
calculate(**state)¶ Calculate dynamic viscosity at the specified temperature and composition:
Parameters: - T – [K] temperature
- x – [mole fraction] composition dictionary , e.g. {‘SiO2’: 0.25, ‘CaO’: 0.25, ‘MgO’: 0.25, ‘FeO’: 0.25}
Returns: [Pa.s] dynamic viscosity
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
-
class
auxi.tools.materialphysicalproperties.slags.RiboudViscosityTy¶ Bases:
auxi.tools.materialphysicalproperties.slags.RiboudViscosityTxA model that describes the variation in the dynamic viscosity of liquid slag as a function of temperature and composition expressed in mass fraction.
-
calculate(**state)¶ Calculate dynamic viscosity at the specified temperature and composition:
Parameters: - T – [K] temperature
- y – [mass fraction] composition dictionary , e.g. {‘SiO2’: 0.25, ‘CaO’: 0.25, ‘MgO’: 0.25, ‘FeO’: 0.25}
Returns: [Pa.s] dynamic viscosity
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
-
class
auxi.tools.materialphysicalproperties.slags.UrbainViscosityTx¶ Bases:
auxi.tools.materialphysicalproperties.core.ModelA model that describes the variation in the dynamic viscosity of liquid slag as a function of temperature and composition expressed in mole fraction.
-
calculate(**state)¶ Calculate dynamic viscosity at the specified temperature and composition:
Parameters: - T – [K] temperature
- x – [mole fraction] composition dictionary , e.g. {‘SiO2’: 0.25, ‘CaO’: 0.25, ‘MgO’: 0.25, ‘FeO’: 0.25}
Returns: [Pa.s] dynamic viscosity
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
-
class
auxi.tools.materialphysicalproperties.slags.UrbainViscosityTy¶ Bases:
auxi.tools.materialphysicalproperties.slags.UrbainViscosityTxA model that describes the variation in the dynamic viscosity of liquid slag as a function of temperature and composition expressed in mass fraction.
-
calculate(**state)¶ Calculate dynamic viscosity at the specified temperature and composition:
Parameters: - T – [K] temperature
- y – [mass fraction] composition dictionary , e.g. {‘SiO2’: 0.25, ‘CaO’: 0.25, ‘MgO’: 0.25, ‘FeO’: 0.25}
Returns: [Pa.s] dynamic viscosity
The **state parameter contains the keyword argument(s) specified above that are used to describe the state of the material.
-
This package provides tools to calculate material physical properties.
This module provides functions to calculate dimensionless quantities used when doing transport phenomena calculations.
-
auxi.tools.transportphenomena.dimensionlessquantities.Gr(L: float, Ts: float, Tf: float, beta: float, nu: float, g: float)¶ Calculate the Grashof number.
Parameters: - L – [m] heat transfer surface characteristic length.
- Ts – [K] heat transfer surface temperature.
- Tf – [K] bulk fluid temperature.
- beta – [1/K] fluid coefficient of thermal expansion.
- nu – [m2/s] fluid kinematic viscosity.
Returns: float
- Characteristic dimensions:
- vertical plate: vertical length
- pipe: diameter
- bluff body: diameter
-
auxi.tools.transportphenomena.dimensionlessquantities.Nu(L: float, h: float, k: float) → float¶ Calculate the Nusselt number.
Parameters: - L – [m] heat transfer surface characteristic length.
- h – [W/K/m2] convective heat transfer coefficient.
- k – [W/K/m] fluid thermal conductivity.
Returns: float
-
auxi.tools.transportphenomena.dimensionlessquantities.Pr(nu: float, alpha: float) → float¶ Calculate the Prandtl number.
Parameters: - nu – [m2/s] fluid kinematic viscosity / momentum diffusivity.
- alpha – [m2/s] fluid thermal diffusivity.
Returns: float
-
auxi.tools.transportphenomena.dimensionlessquantities.Ra(L: float, Ts: float, Tf: float, alpha: float, beta: float, nu: float) → float¶ Calculate the Grashof number.
Parameters: - L – [m] heat transfer surface characteristic length.
- Ts – [K] heat transfer surface temperature.
- Tf – [K] bulk fluid temperature.
- alpha – [m2/s] fluid thermal diffusivity.
- beta – [1/K] fluid coefficient of thermal expansion.
- nu – [m2/s] fluid kinematic viscosity.
Returns: float
Ra = Gr*Pr
- Characteristic dimensions:
- vertical plate: vertical length
- pipe: diameter
- bluff body: diameter
-
auxi.tools.transportphenomena.dimensionlessquantities.Re(L: float, v: float, nu: float) → float¶ Calculate the Reynolds number.
Parameters: - L – [m] surface characteristic length.
- v – [m/s] fluid velocity relative to the object.
- nu – [m2/s] fluid kinematic viscosity.
Returns: float
-
auxi.tools.transportphenomena.dimensionlessquantities.Sh(L: float, h: float, D: float) → float¶ Calculate the Sherwood number.
Parameters: - L – [m] mass transfer surface characteristic length.
- h – [m/s] mass transfer coefficient.
- D – [m2/s] fluid mass diffusivity.
Returns: float
This package provides tools to do calculations related to heat transfer, mass transfer, and fluid flow.
Submodules¶
This module provides a set of physical constants that are used frequently.
-
auxi.tools.physicalconstants.F= 96485.3365¶ [C·mol-1] Faraday constant
-
auxi.tools.physicalconstants.G= 6.67408e-11¶ [m3.kg-1.s-2] Newtonian constant of gravitation
-
auxi.tools.physicalconstants.N_A= 6.02214129e+23¶ [mol-1] Avogadro’s number
-
auxi.tools.physicalconstants.R= 8.3144621¶ [J.K-1.mol-1] gas constant
-
auxi.tools.physicalconstants.c= 299792458¶ [m·s-1] speed of light in vacuum
-
auxi.tools.physicalconstants.g= 9.80665¶ [m.s-2] standard acceleration of gravity
-
auxi.tools.physicalconstants.h= 6.62607004e-34¶ [J.s] Planck constant
-
auxi.tools.physicalconstants.h_bar= 1.0545718e-34¶ [J.s] reduced Planck constant (h/(2pi))
-
auxi.tools.physicalconstants.k_B= 1.3806488e-23¶ [J.K-1] Boltzmann constant
-
auxi.tools.physicalconstants.m_u= 1.660538921e-27¶ [kg] atomic mass constant
Module contents¶
This package provides tools to make common tasks quick, easy and accurate.
Module contents¶
A toolkit to help metallurgical process engineers to rapidly do day-to-day calculations.
auxi is a toolkit to help metallurgical process engineers with their day-to-day tasks. Many of the calculations that we do require things like molar masses, conversion of one compound to another using stoichiometry, heat transfer calculations, mass balances, energy balances, etc. It is usually quite time consuming to get started with these calculations in a tool like Excel. auxi aims to save you time by making many of these calculations available from within python.
We hope that auxi will help you spend less time focusing on searching for formulas and data, and setting up calculations, and more on thinking about the problems that you need to solve with these calculations. Enjoy!
If you need more information about how to use auxi, please refer the documentation at https://auxi.readthedocs.org/en/latest/.