feos.pcsaft

Utilities to build PcSaftParameters. To learn more about ways to build parameters from files or within Python, see this example.

Example

from feos.pcsaft import PcSaftParameters

parameters = PcSaftParameters.from_json(['methane', 'ethane'], 'parameters.json')

Data types

Identifier([cas, name, iupac_name, smiles, ...])	Create an identifier for a pure substance.
IdentifierOption	Possible variants to identify a substance.
ChemicalRecord(identifier, segments[, bonds])	Create a chemical record for a pure substance.
SmartsRecord(group, smarts[, max])
DQVariants	Different combination rules used in the dipole-quadrupole contribution.
PcSaftRecord(m, sigma, epsilon_k[, mu, q, ...])	Pure-substance parameters for the PC-Saft equation of state.
PcSaftBinaryRecord([k_ij, kappa_ab, ...])	Create a record for a binary interaction parameter.
PureRecord(identifier, molarweight, model_record)	All information required to characterize a pure component.
SegmentRecord(identifier, molarweight, ...)	All information required to characterize a single segment.
BinaryRecord(id1, id2, model_record)	Create a record for a binary interaction parameter.
BinarySegmentRecord(id1, id2, model_record)	Create a record for a binary segment interaction parameter.
PcSaftParameters