pmutt.omkm.reaction.BEP

class pmutt.omkm.reaction.BEP(direction=None, synthesis_reactions=[], cleavage_reactions=[], **kwargs)

Bases: BEP

Represents BEP relationships used by OpenMKM. Contains other attributes to aid in writing CTI file. Inherits from BEP

direction

Direction of the BEP. Accepted options are ‘cleavage’ and ‘synthesis’

Type:: str, optional

reactions

Reactions associated with BEP relationship. Used for writing OpenMKM CTI files.

Type:: list of str or SurfaceReaction

__init__(direction=None, synthesis_reactions=[], cleavage_reactions=[], **kwargs)

Methods

`__init__`([direction, synthesis_reactions, ...])
`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_E_act`(units, reaction[, rev])	Calculate Arrhenius activation energy using BEP relationship
`get_EoRT_act`(reaction[, rev, T])	Calculates dimensionless Arrhenius activation energy using BEP relationship
`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`(reaction[, T, entropy_state])	Calculates the dimensionless Gibbs energy using BEP relationship and reactants Gibbs energy.
`get_H`(units[, T])	Calculate the enthalpy
`get_HoRT`(reaction[, T])	Calculates the dimensionless enthalpy using BEP relationship and reactants or products enthalpy
`get_S`(units, **kwargs)	Calculate the entropy
`get_SoR`([reaction, T, entropy_state])	Calculates the dimensionless entropy using reactants or products entropy.
`get_U`(units[, T])	Calculate the internal energy
`get_UoRT`(reaction[, T])	Calculates the dimensionless internal energy using BEP relationship and initial state internal energy
`get_q`()	Default method to calculate the partition coefficient.
`to_cti`([act_energy_unit, units, delimiter])	Writes the object in Cantera's CTI format.
`to_dict`()	Represents object as dictionary with JSON-accepted datatypes
`to_omkm_yaml`([act_energy_unit, units])	Writes the object in Cantera's YAML format.

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_E_act(units, reaction, rev=False, **kwargs)

Calculate Arrhenius activation energy using BEP relationship

Parameters:

units (str) – Units as string. See R() for accepted units but omit the ‘/K’ (e.g. J/mol).
reaction (Reaction object) – Reaction related to BEP.
rev (bool, optional) – Reverse direction. If True, uses products as initial state instead of reactants. Default is False
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

E_act – Dimensionless activation energy

Return type:

float

get_EoRT_act(reaction, rev=False, T=298.15, **kwargs)

Calculates dimensionless Arrhenius activation energy using BEP relationship

Parameters:

reaction (Reaction object) – Reaction related to BEP.
rev (bool, optional) – Reverse direction. If True, uses products as initial state instead of reactants. Default is False
T (float, optional) – Temperature in K. Default is 298.15
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

EoRT_act – Dimensionless activation energy

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(reaction, T=298.15, entropy_state='reactants', **kwargs)

Calculates the dimensionless Gibbs energy using BEP relationship and reactants Gibbs energy. The BEP relationship has no entropic contribution

Parameters:

reaction (Reaction object) – Reaction related to BEP.
T (float, optional) – Temperature in K. Default is 298.15
entropy_state (str or None, optional) –
State to use to estimate entropy. Supported arguments:
- ’reactants’ (default)
- ’products’
- None (Entropy contribution is 0. Useful if misc_models have been specified for entropy)
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

GoRT – Dimensionless Gibbs 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(reaction, T=298.15, **kwargs)

Calculates the dimensionless enthalpy using BEP relationship and reactants or products enthalpy

Parameters:

reaction (Reaction object) – Reaction related to BEP.
T (float, optional) – Temperature in K. Default is 298.15
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

HoRT – Dimensionless enthalpy

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(reaction=None, T=298.15, entropy_state='reactants', **kwargs)

Calculates the dimensionless entropy using reactants or products entropy. The BEP relationship has no entropic contribution

Parameters:

reaction (Reaction object, optional) – Reaction related to BEP. If entropy_state is None, reaction is not required.
T (float, optional) – Temperature in K. Default is 298.15
entropy_state (str or None, optional) –
State to use to estimate entropy. Supported arguments:
- ’reactants’ (default)
- ’products’
- None (Entropy contribution is 0. Useful if misc_models have been specified for entropy)
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

SoR – Dimensionless entropy

Return type:

float

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(reaction, T=298.15, **kwargs)

Calculates the dimensionless internal energy using BEP relationship and initial state internal energy

Parameters:

reaction (Reaction object) – Reaction related to BEP.
T (float, optional) – Temperature in K. Default is 298.15
kwargs (keyword arguments) – Parameters required to calculate the descriptor

Returns:

UoRT – Dimensionless internal energy

Return type:

float

get_q()

Default method to calculate the partition coefficient.

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

to_cti(act_energy_unit=None, units=None, delimiter='_')

Writes the object in Cantera’s CTI format.

Parameters:

act_energy_unit (str, optional) – Unit to use for energy. Default is ‘cal/mol’
units (Units object) – If specified, energy_unit is overwritten. Default is None.

Returns:

cti_str – Surface reaction string in CTI format

Return type:

str

to_dict()

Represents object as dictionary with JSON-accepted datatypes

Returns:: obj_dict
Return type:: dict

to_omkm_yaml(act_energy_unit=None, units=None)

Writes the object in Cantera’s YAML format.

Parameters:

act_energy_unit (str, optional) – Unit to use for activation energy. Default is ‘cal/mol’
units (Units object) – If specified, act_energy_unit is overwritten. Default is None.

Returns:

yaml_dict – Dictionary compatible with Cantera’s YAML format

Return type:

dict