auxi.tools.chemistry.thermochemistry module¶

This module provides classes and functions for doing thermochemical calculations.

class auxi.tools.chemistry.thermochemistry.Compound(dictionary)¶

Bases: auxi.core.objects.Object

Represents a chemical compound.

Parameters:	dictionary – Dictionary containing the data required to initialise the compound.

Cp(phase, T)¶

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’. T – [K] temperature
Returns:	[J/mol/K] Heat capacity.

G(phase, T)¶

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’. T – [K] temperature
Returns:	[J/mol] Gibbs free energy.

H(phase, T)¶

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’. T – [K] temperature
Returns:	[J/mol] Enthalpy.

S(phase, T)¶

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’. T – [K] temperature
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, T, 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]’. T – [°C] temperature mass – [kg]
Returns:	[kWh/K] Heat capacity.

class auxi.tools.chemistry.thermochemistry.CpRecord(dictionary)¶

Bases: auxi.core.objects.Object

A 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(T)¶

Calculate the heat capacity of the compound phase.

Parameters:	T – [K] temperature
Returns:	[J/mol/K] Heat capacity.

H(T)¶

Calculate the portion of enthalpy of the compound phase covered by this Cp record.

Parameters:	T – [K] temperature
Returns:	[J/mol] Enthalpy.

S(T)¶

Calculate the portion of entropy of the compound phase covered by this Cp record.

Parameters:	T – [K] temperature
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, T, 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]’. T – [°C] temperature mass – [kg]
Returns:	[kWh] Gibbs free energy.

auxi.tools.chemistry.thermochemistry.H(compound_string, T, 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]’. T – [°C] temperature mass – [kg]
Returns:	[kWh] Enthalpy.

class auxi.tools.chemistry.thermochemistry.Phase(dictionary)¶

Bases: auxi.core.objects.NamedObject

A phase of a chemical compound.

Parameters:	dictionary – Dictionary containing the data required to initialise the phase.

Cp(T)¶

Calculate the heat capacity of the compound phase at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol/K] The heat capacity of the compound phase.

Cp_mag(T)¶

Calculate the phase’s magnetic contribution to heat capacity at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol/K] The magnetic heat capacity of the compound phase.

Dinsdale, A. T. (1991). SGTE data for pure elements. Calphad, 15(4), 317–425. http://doi.org/10.1016/0364-5916(91)90030-N

DHref = None¶: [J/mol] The formation enthalpy of the phase at Tref.

G(T)¶

Calculate the heat capacity of the compound phase at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol] The Gibbs free energy of the compound phase.

G_mag(T)¶

Calculate the phase’s magnetic contribution to Gibbs energy at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol] The magnetic Gibbs energy of the compound phase.

Dinsdale, A. T. (1991). SGTE data for pure elements. Calphad, 15(4), 317–425. http://doi.org/10.1016/0364-5916(91)90030-N

H(T)¶

Calculate the enthalpy of the compound phase at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol] The enthalpy of the compound phase.

H_mag(T)¶

Calculate the phase’s magnetic contribution to enthalpy at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol] The magnetic enthalpy of the compound phase.

Dinsdale, A. T. (1991). SGTE data for pure elements. Calphad, 15(4), 317–425. http://doi.org/10.1016/0364-5916(91)90030-N

S(T)¶

Calculate the entropy of the compound phase at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol/K] The entropy of the compound phase.

S_mag(T)¶

Calculate the phase’s magnetic contribution to entropy at the specified temperature.

Parameters:	T – [K] temperature
Returns:	[J/mol/K] The magnetic entropy of the compound phase.

Dinsdale, A. T. (1991). SGTE data for pure elements. Calphad, 15(4), 317–425. http://doi.org/10.1016/0364-5916(91)90030-N

Sref = None¶: [J/mol/K] The standard entropy of the phase at Tref.

Tc_mag = None¶: The critical temperature, which is the Curie temperature for ferromagnetic materials or the Neel temperature for antiferromagnetic materials.

Tref = None¶: [K] The reference temperature of the phase.

Zero_mag(T)¶

Return a zero value for a phase with no magnetic property data.

Parameters:	T – [K] temperature
Returns:	Zero.

beta0_mag = None¶: The average magnetic moment per atom.

name = None¶: The phase’s name, e.g. solid, liquid, gas, etc.

p_mag = None¶: This value can be thought of as the fraction of the magnetic enthalpy absorbed above the critical. It depends on structure.

symbol = None¶: The phase’s symbol, e.g. S1 = solid 1, L = liquid, etc.

auxi.tools.chemistry.thermochemistry.S(compound_string, T, 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]’. T – [°C] temperature 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.