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

142 Citations (Scopus)


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
Issue number8
Publication statusPublished - 20 Aug 2004
Externally publishedYes


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