A method for the direct calculation of chemical potentials for dense chain systems

J. Siepmann

doi:10.1080/00268979000101591

A method for the direct calculation of chemical potentials for dense chain systems

J. Siepmann

Chemistry (Twin Cities)

Research output: Contribution to journal › Article

223 Scopus citations

Abstract

The aim of this paper is to propose a new way to calculate the chemical potential for dense systems containing flexible chain molecules by a Widom-type insertion technique. The method makes use of the self-avoiding random-walk algorithm of Rosenbluth and Rosenbluth. We report some results for the calculation of the chemical potential for a simple monolayer system, originally simulated by Whittington and Chapman. To our knowledge, the chemical potential of a chain system has never been calculated before using a direct approach.

Original language	English (US)
Pages (from-to)	1145-1158
Number of pages	14
Journal	Molecular Physics
Volume	70
Issue number	6
DOIs	https://doi.org/10.1080/00268979000101591
State	Published - Aug 20 1990

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abstract = "The aim of this paper is to propose a new way to calculate the chemical potential for dense systems containing flexible chain molecules by a Widom-type insertion technique. The method makes use of the self-avoiding random-walk algorithm of Rosenbluth and Rosenbluth. We report some results for the calculation of the chemical potential for a simple monolayer system, originally simulated by Whittington and Chapman. To our knowledge, the chemical potential of a chain system has never been calculated before using a direct approach.",

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AB - The aim of this paper is to propose a new way to calculate the chemical potential for dense systems containing flexible chain molecules by a Widom-type insertion technique. The method makes use of the self-avoiding random-walk algorithm of Rosenbluth and Rosenbluth. We report some results for the calculation of the chemical potential for a simple monolayer system, originally simulated by Whittington and Chapman. To our knowledge, the chemical potential of a chain system has never been calculated before using a direct approach.

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