pmutt.equilibrium.Equilibrium

class pmutt.equilibrium.Equilibrium(model, network)

Bases: object

Reaction thermodynamic equilibrium.

model

Thermodynamic object to compute Gibbs free energy for all species in ‘network’

Type:: list or dictionary of empirical or statmech objects

network

List of species to consider in equilibrium calculation including initial moles of each species. All species names must match and be contained in ‘model’ data.

Type:: dictionary object

__init__(model, network)

Methods

`__init__`(model, network)
`from_thermdat`(thermdat, network)	Reaction thermodynamic equilibrium.
`get_net_comp`(T, P)	Returns the equilibrium composition of the specified molecule network.

classmethod from_thermdat(thermdat, network)

Reaction thermodynamic equilibrium.

thermdat

File in thermdat format containing NASA polynomials for species in network to compute Gibbs free energy

Type:: string, filepath to thermdat file

network

List of species to consider in equilibrium calculation including initial moles of each species. All species names must match and be contained in ‘model’ data.

Type:: dictionary object

get_net_comp(T, P)

Returns the equilibrium composition of the specified molecule network.

Parameters:

T (float) – Temperature in K
P (float) – Pressure in atm

Returns:

res (equilibrium._equilibrium.res)
Important attributes are
.species (list of strings) – list of species in network
.moles (numpy.ndarray) – Equilibrium moles of each species in the network
.mole_frac (numpy.ndarray) – Equilibrium mole fraction of each species in the network
.P (float) – Pressure (atm) used in equilibrium calculation
.T (float) – Temperature (K) used in equilibrium calculation