pyjac.core.chem_utilities module

Module containing element dict, species and reaction classes, and constants.

pyjac.core.chem_utilities.get_elem_wt()

Returns dict with built-in element names and atomic weights [kg/kmol].

pyjac.core.chem_utilities.None

Returns:elem_wt – Dictionary with element name keys and atomic weight [kg/kmol] values. Return type:dict

class pyjac.core.chem_utilities.ReacInfo(rev, reactants, reac_nu, products, prod_nu, A, b, E)

Bases: pyjac.core.chem_utilities.CommonEqualityMixin

Reaction class.

Contains all information about a single reaction.

rev

bool – True if reversible reaction, False if irreversible.

reactants

list of str – List of reactant species names.

reac_nu

list of int/float – List of reactant stoichiometric coefficients, either int or float.

products

list of str – List of product species names.

prod_nu

list of int/float – List of product stoichiometric coefficients, either int or float.

A

float – Arrhenius pre-exponential coefficient.

b

float – Arrhenius temperature exponent.

E

float – Arrhenius activation energy.

rev_par

list of float, optional – List of reverse Arrhenius coefficients (default empty).

dup

bool, optional – Duplicate reaction flag (default False).

thd

bool, optional – Third-body reaction flag (default False).

thd_body

list of list of [str, float], optional – List of third body names and efficiencies (default empty).

pdep

bool, optional – Pressure-dependence flag (default False).

pdep_sp

str, optional – Name of specific third-body or ‘M’ (default ‘’).

low

list of float, optional – List of low-pressure-limit Arrhenius coefficients (default empty).

high

list of float, optional – List of high-pressure-limit Arrhenius coefficients (default empty).

troe

bool, optional – Troe pressure-dependence formulation flag (default False).

troe_par

list of float, optional – List of Troe formulation constants (default empty).

sri

bool, optional – SRI pressure-dependence formulation flag (default False).

sri_par

list of float, optional – List of SRI formulation constants (default empty).

Notes

rev does not require rev_par; if no explicit coefficients, the reverse reaction rate will be calculated through the equilibrium constant. Only one of [low,`high`] can be defined. If troe and sri are both False, then the Lindemann is assumed.

class pyjac.core.chem_utilities.SpecInfo(name)

Bases: pyjac.core.chem_utilities.CommonEqualityMixin

Species class.

Contains all information about a single species.

name

str – Name of species.

elem

list of list of [str, float] – Elemental composition in [element, number] pairs.

mw

float – Molecular weight.

hi

list of float – High-temperature range NASA thermodynamic coefficients.

lo

list of float – Low-temperature range NASA thermodynamic coefficients.

Trange

list of float – Temperatures defining ranges of thermodynamic polynomial fits (low, middle, high), default ([300, 1000, 5000]).

pyjac.core.chem_utilities.calc_spec_smh(T, specs)

Calculate standard-state entropies minus enthalpies for all species.

Parameters:

• T (float) – Temperature of gas mixture.
• specs (list of SpecInfo) – List of species.

Returns:

spec_smh – List of species’ standard-state entropies minus enthalpies.

Return type:

list of float