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

Citation
M. Predota et al., Pair approximation for polarization interaction: efficient method for Monte Carlo simulations of polarizable fluids, MOLEC PHYS, 99(4), 2001, pp. 349-354
Citations number
9
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
4
Year of publication
2001
Pages
349 - 354
Database
ISI
SICI code
0026-8976(200102)99:4<349:PAFPIE>2.0.ZU;2-1
Abstract
A new method is presented for the Monte Carlo simulations of polarizable mo dels with induced dipole moments. This method updates induced dipole moment s 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 efficien cy makes it a powerful tool for the study of phase equilibria of polarizabl e models in grand canonical and Gibbs ensembles.