auxi.modelling.process.materials.thermo module

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.NamedObject

Represents a material consisting of multiple chemical compounds, having the ability to do thermochemical calculations.

  • 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:

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.

  • 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 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.

  • 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.

MaterialPackage object.

description = None

The material’s description.


Calculate the total/sum of the specified assay’s mass fractions.

Parameters:name – Assay name.
Returns:Total mass fraction.

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.Object

Represents a quantity of material consisting of multiple chemical compounds, having a specific mass, pressure, temperature and enthalpy.

  • material – A reference to the Material to which self belongs.
  • compound_masses – Package compound masses. [kg]
  • P – Package pressure. [atm]
  • T – Package temperature. [°C]

Get the enthalpy of the package.

Returns:Enthalpy. [kWh]

Determine the pressure of the package.

Returns:Pressure. [atm]

Get the temperature of of the package.

Returns:Temperature. [°C]

Determine the sum of mole amounts of all the compounds.

Returns:Amount. [kmol]

Set all the compound masses in the package to zero. Set the pressure to 1, the temperature to 25 and the enthalpy to zero.


Create a complete copy of the package.

Returns:A new MaterialPackage object.

Extract ‘other’ from this package, modifying this package and returning the extracted material as a new package.


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.

Determine the assay of the package.

Returns:Array of mass fractions.

Determine the mole amount of the specified compound.

Returns:Amount. [kmol]

Determine the mole amounts of all the compounds.

Returns:List of amounts. [kmol]

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]

Determine the mass of the specified elements in the package.

Returns:Masses. [kg]

Determine the masses of elements in the package and return as a dictionary.

Returns:Dictionary of element symbols and masses. [kg]

Determine the masses of elements in the package.

Returns:Array of element masses. [kg]

Get the mass of the package.