MONTE-CARLO STUDIES OF BINARY-MIXTURES - A FAST ALGORITHM FOR EQUILIBRATION
CHEMICAL PHYSICS LETTERS, vol.187, pp.8-12, 1991 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 187
- Publication Date: 1991
- Doi Number: 10.1016/0009-2614(91)90476-p
- Journal Name: CHEMICAL PHYSICS LETTERS
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.8-12
- Middle East Technical University Affiliated: Yes
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.