ISSN:
0006-3525
Keywords:
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/bip.360281203
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