MONTE-CARLO STUDIES OF BINARY-MIXTURES - A FAST ALGORITHM FOR EQUILIBRATION


KARAASLAN H. , YURTSEVER E.

CHEMICAL PHYSICS LETTERS, vol.187, pp.8-12, 1991 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 187
  • Publication Date: 1991
  • Doi Number: 10.1016/0009-2614(91)90476-p
  • Title of Journal : CHEMICAL PHYSICS LETTERS
  • Page Numbers: pp.8-12

Abstract

An algorithm for speeding up the equilibration process of Monte Carlo simulations of multicomponent mixtures is presented. For the low-density mixtures, the method relies on an automatic scaling of the maximum-allowed-displacement (MAD) of each particle based on individual acceptance ratios. An exchange- and/or displacement-type motion is then introduced for the high-density mixtures. For a binary mixture of 864 Lennard-Jones particles, it is shown that a faster and smoother convergences to the equilibration is reached independently of the initial guess for the size of MAD, even when the number density of the solution is high.