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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 4
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Original Articles

Pair approximation for polarization interaction: efficient method for Monte Carlo simulations of polarizable fluids

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Pages 349-354 | Received 01 Sep 2000, Accepted 28 Sep 2000, Published online: 23 Nov 2009
 

Abstract

A new method is presented for the Monte Carlo simulations of polarizable models with induced dipole moments. This method updates induced dipole moments on all molecules when a single molecule is moved, without evaluating all pair interactions. Thus, depending on the number of molecules, it is 10–20 times faster than Monte Carlo simulations with full iteration. The efficiency makes it a powerful tool for the study of phase equilibria of polarizable models in grand canonical and Gibbs ensembles.

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