A Discrete Modeling Approach for Excess Gibbs-energy Models Combined with Molecular Sampling

Christoph Mayer*, Thomas Wallek

*Korrespondierende/r Autor/-in für diese Arbeit

Publikation: Beitrag in Buch/Bericht/KonferenzbandBeitrag in einem KonferenzbandBegutachtung

Abstract

In this work, a modeling approach using the discrete states of molecules in an
equilibrium lattice is introduced. The discrete states are considered in terms of
probabilities to describe condensed phase mixtures. The molecules themselves are modeled with a dice-like geometry, providing the opportunity for up to six different energetic interaction sites per molecule. A link to real molecules is created by combining the model with a molecular sampling algorithm which determines the energetic interaction parameters for molecule clusters through a force field model. The comparison of model results with experimental data for the systems acetone – methanol and acetone – n-heptane shows that the deviations are comparable in magnitude to those of the UNIFAC model.
Originalspracheenglisch
TitelComputer Aided Chemical Engineering
Herausgeber (Verlag)Elsevier B.V.
Seiten169-174
Seitenumfang6
ISBN (elektronisch)9780128233788
ISBN (Print)9780128233771
DOIs
PublikationsstatusVeröffentlicht - 25 Sept. 2020
Veranstaltung30th European Symposium on Computer Aided Process Engineering: ESCAPE30 - Virtuell, Italien
Dauer: 30 Aug. 20202 Sept. 2020

Publikationsreihe

NameComputer Aided Chemical Engineering
Band48
ISSN (Print)1570-7946

Konferenz

Konferenz30th European Symposium on Computer Aided Process Engineering
KurztitelESCAPE 30
Land/GebietItalien
OrtVirtuell
Zeitraum30/08/202/09/20

ASJC Scopus subject areas

  • Allgemeine chemische Verfahrenstechnik
  • Angewandte Informatik

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