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A global-update simulation method for polymer systems

✍ Scribed by Heermann, Dieter W. ;Yixue, Li

Publisher
Wiley (John Wiley & Sons)
Year
1993
Weight
413 KB
Volume
2
Category
Article
ISSN
1018-5054

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✦ Synopsis

Abstract

We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed. For a dense system representing a polyethylene melt, we present data for the pair distribution function and the mean square displacement of a chain in the bulk. We also investigate the possibility of using a scaled Hamiltonian in the algorithm.

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