Monte Carlo studies of binary mixtures: A fast algorithm for equilibration

✍ Scribed by H. Karaaslan; E. Yurtsever

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 810 KB
• Volume: 187
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90476-p

✦ Synopsis

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 highdensity 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.