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A rigorous mathematical treatment for the excluded volume effect in monte carlo simulations of polymeric chains
Author(s) -
Yeramian E.,
Schaeffer F.,
Caudron B.,
Claverie P.,
Buc H.
Publication year - 1989
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360281203
Subject(s) - monte carlo method , chemistry , statistical physics , excluded volume , volume (thermodynamics) , thermodynamics , polymer , physics , organic chemistry , statistics , mathematics
In Monte Carlo simulations of polymeric chains, the chains, the chains are most 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 incluson of the excluded volume effect in the simulations, can be defined in a rigorous geometrical framework. The treatment we then derive fulfills the following features: —it allows a very simple, automatic, and exhaustive calsificatim of all the possible configurations; —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.This spherocylindrical representation is also well suited for several types of calculations that can be involved in elaborate Monte Carlo simulations.