Force field parametrization through fitting on inflection points in isotherms

D. Dubbeldam, Sofia Calero, T. J.H. Vlugt, R. Krishna, T. L.M. Maesen, E. Beerdsen, B. Smit

Research output: Contribution to journalArticleAcademicpeer-review

129 Citations (Scopus)

Abstract

A method to determine potential parameters in molecular simulations of confined systems was presented through fitting on experimental isotherms with inflection points. The procedure uniquely determines the adsorbent-adsorbate interaction parameters and is very sensitive to the size parameter. The inflection points in the isotherms are often related to a subtle interplay between different adsorption sites. The results show that, if a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly.

Original languageEnglish
Article number088302
Number of pages4
JournalPhysical Review Letters
Volume93
Issue number8
DOIs
Publication statusPublished - 20 Aug 2004
Externally publishedYes

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