Empirical Models

Empirical models predict thermodynamic properties of species using simple polynomials. These can be evaluated more quickly than statistical mechanical equations and tend to be used by kinetic modeling software.

When fitting an empirical relationship, be mindful that the resulting polynomial will have the same reference state as the original data. Databases like the NIST Chemistry WebBook and Burcat tend to use the standard reference (i.e. pure elements in their natural state at 1 atm have a standard enthalpy of formation of 0). However, data from DFT software (and DFT-based references) may use different references. See Referencing for more information.

Parent Class

EmpiricalBase

The empirical parent class.

Nasa

`nasa.Nasa`	Stores the NASA polynomial coefficients for species.
`nasa.SingleNasa9`	Stores the NASA9 polynomial for a defined interval.
`nasa.Nasa9`	Stores the NASA9 polynomials for species.

Shomate

shomate.Shomate

Stores the information for an individual Shomate specie Inherits from EmpiricalBase

Referencing

Referencing is used to bridge the gap between ab-initio code reference states and the standard state reference. See Referencing for more information.

`references.Reference`	Single reference specie used to adjust DFT energies to experimental data.
`references.References`	Holds reference species to adjust DFT energies to experimental data.

Misc.

Miscellaneous models associated with the empirical models are located here.

GasPressureAdj

Includes pressure's effect on entropy for gas molecules.