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MONTE-CARLO STUDIES OF BINARY-MIXTURES - A FAST ALGORITHM FOR EQUILIBRATION
Date
1991-11-29
Author
Karaaslan, Hasan
YURTSEVER, E
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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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.
Subject Keywords
Physical and Theoretical Chemistry
,
General Physics and Astronomy
URI
https://hdl.handle.net/11511/42413
Journal
CHEMICAL PHYSICS LETTERS
DOI
https://doi.org/10.1016/0009-2614(91)90476-p
Collections
Department of Computer Education and Instructional Technology, Article