pmutt.empirical.GasPressureAdj

class pmutt.empirical.GasPressureAdj

Bases: _ModelBase

Includes pressure’s effect on entropy for gas molecules.

Notes

This adjustment is only valid for gas-phase molecules. When an empirical object (like Nasa, Nasa9 or Shomate) has been assigned phase='g' or phase='gas', this adjustment factor will automatically be added unless add_gas_P_adj=False.

__init__()

Methods

`__init__`()
`from_dict`(json_obj)	Recreate an object from the JSON representation.
`get_Cp`(units, **kwargs)	Calculate the heat capacity (constant P)
`get_CpoR`()	Default method to calculate the dimensionless heat capacity at constant pressure.
`get_Cv`(units, **kwargs)	Calculate the heat capacity (constant V)
`get_CvoR`()	Default method to calculate the dimensionless heat capacity at constant volume.
`get_F`(units[, T])	Calculate the Helmholtz energy
`get_FoRT`(**kwargs)	Calculates the dimensionless Helmholtz energy
`get_G`(units[, T])	Calculate the Gibbs energy
`get_GoRT`(**kwargs)	Calculates the dimensionless Gibbs free energy
`get_H`(units[, T])	Calculate the enthalpy
`get_HoRT`()	Default method to calculate the dimensionless enthalpy.
`get_S`(units, **kwargs)	Calculate the entropy
`get_SoR`([P])	Calculates dimesionless entropy
`get_U`(units[, T])	Calculate the internal energy
`get_UoRT`()	Default method to calculate the dimensionless internal energy.
`get_q`()	Default method to calculate the partition coefficient.
`to_dict`()	Represents object as dictionary with JSON-accepted datatypes

classmethod from_dict(json_obj)

Recreate an object from the JSON representation.

Parameters:: json_obj (dict) – JSON representation
Returns:: Obj
Return type:: Appropriate object

get_Cp(units, **kwargs)

Calculate the heat capacity (constant P)

Parameters:

units (str) – Units as string. See R() for accepted units.
kwargs (keyword arguments) – Parameters needed by get_CpoR

Returns:

Cp – Heat capacity (constant P) in appropriate units

Return type:

float

get_CpoR()

Default method to calculate the dimensionless heat capacity at constant pressure.

Returns:: CpoR – Returns 0
Return type:: float

get_Cv(units, **kwargs)

Calculate the heat capacity (constant V)

Parameters:

units (str) – Units as string. See R() for accepted units.
kwargs (keyword arguments) – Parameters needed by get_CvoR

Returns:

Cv – Heat capacity (constant V) in appropriate units

Return type:

float

get_CvoR()

Default method to calculate the dimensionless heat capacity at constant volume.

Returns:: CvoR – Returns 0
Return type:: float

get_F(units, T=298.15, **kwargs)

Calculate the Helmholtz energy

Parameters:

units (str) – Units as string. See R() for accepted units but omit the ‘/K’ (e.g. J/mol).
T (float, optional) – Temperature in K. Default is 298.15 K
kwargs (keyword arguments) – Parameters needed by get_FoRT

Returns:

F – Hemholtz energy in appropriate units

Return type:

float

get_FoRT(**kwargs)

Calculates the dimensionless Helmholtz energy

Parameters:: kwargs (keyword arguments) – Parameters needed by get_UoRT and get_SoR
Returns:: FoRT – Dimensionless Helmholtz energy
Return type:: float

get_G(units, T=298.15, **kwargs)

Calculate the Gibbs energy

Parameters:

units (str) – Units as string. See R() for accepted units but omit the ‘/K’ (e.g. J/mol).
T (float, optional) – Temperature in K. Default is 298.15 K
kwargs (keyword arguments) – Parameters needed by get_GoRT

Returns:

G – Gibbs energy in appropriate units

Return type:

float

get_GoRT(**kwargs)

Calculates the dimensionless Gibbs free energy

Parameters:: kwargs (keyword arguments) – Parameters needed by get_HoRT and get_SoR
Returns:: GoRT – Dimensionless Gibbs free energy
Return type:: float

get_H(units, T=298.15, **kwargs)

Calculate the enthalpy

Parameters:

units (str) – Units as string. See R() for accepted units but omit the ‘/K’ (e.g. J/mol).
T (float, optional) – Temperature in K. Default is 298.15 K
kwargs (keyword arguments) – Parameters needed by get_HoRT

Returns:

H – Enthalpy in appropriate units

Return type:

float

get_HoRT()

Default method to calculate the dimensionless enthalpy.

Returns:: HoRT – Returns 0
Return type:: float

get_S(units, **kwargs)

Calculate the entropy

Parameters:

units (str) – Units as string. See R() for accepted units.
kwargs (keyword arguments) – Parameters needed by get_SoR

Returns:

S – Entropy in appropriate units

Return type:

float

get_SoR(P=1.0)

Calculates dimesionless entropy

\(\frac{S}{R} = -\ln\bigg(\frac{P}{P_0}\bigg)\)

Parameters:: P (float or numpy.ndarray, optional) – Pressure in bar. Default is P0 (1 bar)
Returns:: SoR – Dimensionless adjustment to entropy
Return type:: float or numpy.ndarray

get_U(units, T=298.15, **kwargs)

Calculate the internal energy

Parameters:

units (str) – Units as string. See R() for accepted units but omit the ‘/K’ (e.g. J/mol).
T (float, optional) – Temperature in K. Default is 298.15 K
kwargs (keyword arguments) – Parameters needed by get_UoRT

Returns:

U – Internal energy in appropriate units

Return type:

float

get_UoRT()

Default method to calculate the dimensionless internal energy.

Returns:: UoRT – Returns 0
Return type:: float

get_q()

Default method to calculate the partition coefficient.

Returns:: q – Returns 1
Return type:: float

to_dict()

Represents object as dictionary with JSON-accepted datatypes

Returns:: obj_dict
Return type:: dict