Force field parametrization through fitting on inflection points in isotherms |
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Authors: | Dubbeldam D Calero S Vlugt T J H Krishna R Maesen T L M Beerdsen E Smit B |
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Institution: | Department of Chemical Engineering, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands. D.Dubbeldam@uva.nl |
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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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