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.
Bibliographical noteFunding 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.