Modeling Dipolar Molecules with PCP-SAFT: A Vector Group-Contribution Method.

ABSTRACT: Predicting thermodynamic equilibrium properties is essential to develop chemical and energy conversion processes in the absence of experimental data. For the modeling of thermodynamic properties, statistical associating fluid theory (SAFT)-based equations of state, such as perturbed-chain polar (PCP)-SAFT, have been proven powerful and found broad application. The PCP-SAFT parameters can be predicted by group-contribution (GC) methods. However, their application to the dipole term is substantially limited: current GC methods neglect the dipole term or only allow for a single dipolar group per substance to avoid handling the molecular dipole moment's symmetry effects. Still, substances with multiple dipolar groups are highly relevant, and their description substantially improves by includin

SUBMITTER: Hemprich C 

PROVIDER: S-EPMC11411541 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature