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

Christoph Mayer*, Thomas Wallek

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference paperpeer-review


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.
Original languageEnglish
Title of host publicationComputer Aided Chemical Engineering
PublisherElsevier B.V.
Number of pages6
ISBN (Electronic)9780128233788
ISBN (Print)9780128233771
Publication statusPublished - 25 Sept 2020
Event30th European Symposium on Computer Aided Process Engineering: ESCAPE30 - Virtuell, Italy
Duration: 30 Aug 20202 Sept 2020

Publication series

NameComputer Aided Chemical Engineering
ISSN (Print)1570-7946


Conference30th European Symposium on Computer Aided Process Engineering
Abbreviated titleESCAPE 30


  • chemical thermodynamics
  • discrete modeling
  • lattice system

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications

Cite this