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A rigorous mathematical treatment for the excluded volume effect in monte carlo simulations of polymeric chains

✍ Scribed by E. Yeramian; F. Schaeffer; B. Caudron; P. Claverie; H. Buc

Publisher: Wiley (John Wiley & Sons)
Year: 1989
Tongue: English
Weight: 582 KB
Volume: 28
Category: Article
ISSN: 0006-3525
DOI: 10.1002/bip.360281203

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✦ Synopsis

In Monte Carlo simulations of polymeric chains, the chains are mast often represented as spheres, or cylinders with flat ends. In this methodological paper, we adopt a representation of the chains as spherocylinders (continuous cylinders ending in semispheres). With such a representation the testing for chain overlap, which is the crucial step for the inclusion of the excluded volume effect in the simulations, can be defined in a rigorous geometrical framework. The treatment we then derive fullills the following features:

-it allows a very simple, automatic, and exhaustive classification of all the possible configurations; and

-it provides a physical representation for steric hindrance effects more natural than the flat-ended cylinders. Notably, this representation avoids the introduction of artificial anisotropies in the treatments. T h i s spherocylindrical representation is also well suited for several types of calculations that can be involved in elaborate Monte Carlo simulations.

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