United atom forcefield for alkanes in nanoporous materials

Dubbeldam, D. ; Calero, S. ; Vlugt, T. J. H. ; Krishna, R. ; Maesen, T. L. M. ; Smit, B. (2004) United atom forcefield for alkanes in nanoporous materials The Journal of Physical Chemistry B, 108 (33). pp. 12301-12313. ISSN 1089-5647

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0376727

Related URL: http://dx.doi.org/10.1021/jp0376727


A novel united atom force field affords accurate and quantitative reproduction of the adsorption properties of linear and branched alkanes in nanoporous framework structures. The force field was generated by adjusting the parameters so as to faithfully reproduce the experimentally determined isotherms (particularly the inflection points) on MFI-type zeolite over a wide range of pressures and temperatures. It reproduces extremely well the Henry coefficients, heats of adsorption, preexponential factors, entropies of adsorption, and maximum loading. It is shown that the extension of the force field from MFI to other nanoporous framework topologies is successful, that it affords the prediction of topology-specific adsorption properties, and that it can be an effective tool to resolve the many discrepancies among experimental data sets.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:65406
Deposited On:17 Oct 2011 03:21
Last Modified:17 Oct 2011 03:21

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