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

Date

1991-11-29

Author

Karaaslan, Hasan
YURTSEVER, E

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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

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Department of Computer Education and Instructional Technology, Article