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

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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.

Original languageEnglish (US)
Pages (from-to)1145-1158
Number of pages14
JournalMolecular Physics
Volume70
Issue number6
DOIs
StatePublished - Aug 20 1990

Bibliographical note

Funding Information:
This work was supported by a Stipendium der Friedrich-Naumann-Stiftung aus Mitteln des Ministeriums fiir Bildung und Wissenschaft der Bundesrepublik Deutschland, by a Foreign and Commonwealth Office Scholarship, and the SERC under special computational grant GR/E 68716. I am grateful to the University of Cambridge Computing service for a generous allocation of CPU time, without which this study would have been impossible. I should like to thank in particular D. Frenkel who introduced me to the subject and with whom I had many stimulating discussions. Further advice from R. M. Lynden-Bell and I. R. McDonald is gratefully acknowledged.

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