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Force field parametrization through fitting on inflection points in isotherms.

D Dubbeldam·S Calero·T J H Vlugt·R Krishna·T L M Maesen·E Beerdsen·B Smit
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Abstract

We present a method to determine potential parameters in molecular simulations of confined systems 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. If a force field can predict this interplay, it also reproduces the remaining part of the isotherm correctly, i.e., the Henry coefficients and saturation loadings.

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AdsorptionBiophysicsKineticsPressureSilicon DioxideTemperatureThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov't

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D Dubbeldam, S Calero, T J H Vlugt, R Krishna, T L M Maesen, E Beerdsen, B Smit. 2004-08-20. Force field parametrization through fitting on inflection points in isotherms.. https://doi.org/10.1103/physrevlett.93.088302

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