Dispersion activity coefficient models. Part 3: A topology preserving group contribution model

Gerard J.P. Krooshof (Corresponding author), Remco Tuinier, Gijsbertus de With

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Abstract

The previously developed dispersion activity coefficient model (ACM) is extended from a molecular to a group contribution (GC) model providing results of equal accuracy as the molecular model. Contrary to other GC-ACMs the presented GC-ACM preserves the topology information of each molecule in the mixture. Therefore, in contrast to DISQUAC, UNIFAC or COSMOSAC, where the topology is eliminated by the assignment of groups or the construction of sigma-profiles, this new methodology makes it possible to quantify differences in phase behavior between isomers in a multicomponent mixture.

Original languageEnglish
Article number113097
Number of pages9
JournalFluid Phase Equilibria
Volume544-545
DOIs
Publication statusPublished - 15 Sep 2021

Bibliographical note

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

  • Dispersion
  • Group contribution activity coefficient model
  • Occupation number
  • Topology theory

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