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APS » Journals » Phys. Rev. Lett. » Volume 93 » Issue 8
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Phys. Rev. Lett. 93, 088302 (2004) [4 pages]

Force Field Parametrization through Fitting on Inflection Points in Isotherms

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D. Dubbeldam1,*, S. Calero2, T. J. H. Vlugt3, R. Krishna1, T. L. M. Maesen4, E. Beerdsen1, and B. Smit1
1Department of Chemical Engineering, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands
2Department of Experimental Sciences, University Pablo de Olavide, Carretera Utrera km 1, 41013 Sevilla, Spain
3Condensed Matter and Interfaces, Utrecht University, P.O.Box 80.000, 3508 TA Utrecht, The Netherlands
4ChevronTexaco, Energy Technology Company, Chevron Way 100, Richmond, California 94802-0627, USA

Received 28 December 2003; published 20 August 2004

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.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.93.088302
DOI:
10.1103/PhysRevLett.93.088302
PACS:
82.75.Jn, 47.55.Mh, 66.30.–h

* Corresponding author.

Email address: D.Dubbeldam@uva.nl

 
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