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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Samenvatting

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.

Originele taal-2Engels
Artikelnummer113097
Aantal pagina's9
TijdschriftFluid Phase Equilibria
Volume544-545
DOI's
StatusGepubliceerd - 15 sep. 2021

Bibliografische nota

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© 2021 Elsevier B.V.

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