Abstract
We propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chain systems and monolayers. A new type of Monte Carlo move is introduced that makes it possible to carry out large scale conformational changes of the chain molecule in a single trial move. Our scheme is based on the selfavoiding random walk algorithm of Rosenbluth and Rosenbluth. As an illustration, we compare the results of a calculation of mean-square end to end lengths for single chains on a two-dimensional square lattice with corresponding data gained from other simulations.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 59-70 |
| Number of pages | 12 |
| Journal | Molecular Physics |
| Volume | 75 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 1992 |
| Externally published | Yes |
Bibliographical note
Funding Information:Many stimulating discussions with I. R. McDonald are gratefully acknowledged. 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 No. GR/E 68716. We thank the University of Cambridge Computing Service for a generous allocation of CPU time. The work of the FOM Institute is part of the research program of FOM and is supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).
