6#ifndef CT_TRANSPORTDATA_H
7#define CT_TRANSPORTDATA_H
24 virtual void validate(
const Species& species) {}
54 double acentric=0.0,
double dispersion=0.0,
55 double quad_polar=0.0);
63 double acentric=0.0,
double dispersion=0.0,
64 double quad_polar=0.0);
A map of string keys to values whose type can vary at runtime.
Transport data for a single gas-phase species which can be used in mixture-averaged or multicomponent...
double polarizability
The polarizability of the molecule [m^3]. Default 0.0.
double diameter
The Lennard-Jones collision diameter [m].
double acentric_factor
Pitzer's acentric factor [dimensionless]. Default 0.0.
double quadrupole_polarizability
quadrupole. Default 0.0.
double rotational_relaxation
The rotational relaxation number (the number of collisions it takes to equilibrate the rotational deg...
double dispersion_coefficient
dispersion normalized by e^2. [m^5] Default 0.0.
double dipole
The permanent dipole moment of the molecule [Coulomb-m]. Default 0.0.
void getParameters(AnyMap &transportNode) const override
Store the parameters needed to reconstruct a TransportData object.
double well_depth
The Lennard-Jones well depth [J].
void setCustomaryUnits(const string &geometry, double diameter, double well_depth, double dipole=0.0, double polarizability=0.0, double rot_relax=0.0, double acentric=0.0, double dispersion=0.0, double quad_polar=0.0)
Set the parameters using "customary" units: diameter in Angstroms, well depth in Kelvin,...
void validate(const Species &species) override
Check transport data for invalid parameters such as a geometry inconsistent with the atomic compositi...
string geometry
A string specifying the molecular geometry.
Contains data about a single chemical species.
Base class for transport data for a single species.
AnyMap parameters(bool withInput) const
Return the parameters such that an identical species transport object could be reconstructed using th...
virtual void getParameters(AnyMap &transportNode) const
Store the parameters needed to reconstruct a TransportData object.
AnyMap input
Input data used for specific models.
This file contains definitions of constants, types and terms that are used in internal routines and a...
Namespace for the Cantera kernel.
unique_ptr< TransportData > newTransportData(const AnyMap &node)
Create a new TransportData object from an AnyMap specification.