Pair approximation for polarization interaction: efficient method for Monte Carlo simulations of polarizable fluids |
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| Authors: | M P?EDOTA P T CUMMINGS A A CHIALVO |
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| Institution: | 1. Department of Chemical Engineering , Knoxville, TN, 37996-2200, USA;2. Department of Chemical Engineering , Knoxville, TN, 37996-2200, USA;3. Department of Chemistry , Knoxville, TN, 37996-2200, USA;4. Department of Computer Science , University of Tennessee , Knoxville, TN, 37996-2200, USA;5. Chemical Technology Division , Oak Ridge, TN, 37831-6110, USA;6. Chemical and Analytical Sciences Division, High-temperature Aqueous Chemistry Group, Oak Ridge National Laboratory , Oak Ridge, TN, 37831-6110, USA |
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| 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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