Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

2006

Journal or Book Title

Journal of Chemical Physics

Volume

124

First Page

1

Last Page

5

DOI

10.1063/1.2159474

Abstract

We developed a multistep thermodynamicperturbation method to compute the interfacial free energies by nonequilibrium work measurements with cleaving potential procedure. Using this method, we calculated the interfacial free energies of different crystal orientations for the Lennard-Jones system. Our results are in good agreement with the results by thermodynamic integration method. Compared with thermodynamic integration method, the multistep thermodynamicperturbation method is more efficient. For each stage of the cleaving process, only a few thermodynamic perturbation steps are needed, and there is no requirement on the reversibility of the path.

Comments

The following article appeared in Journal of Chemical Physics 124 (2006): 034712, and may be found at doi:10.1063/1.2159474.

Rights

Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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