Theoretical Calculation of the Liquid—Vapor Coexistence Curve of Water,Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble |
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| Authors: | Mihaly Mezei |
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| Institution: | Department of Physiology and Biophysics , Mount Sinai School of Medicine , CUNY, New York, NY, 10029, USA |
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| Abstract: | Abstract The Gibbs ensemble computer simulation method of Panagiotopoulos is combined by the cavity-biased sampling technique used previously in the grand-canonical ensemble. The combined technique is applied to the determination of the liquid—vapor coexistence curve of the Lennard—Jones fluid as a test case, two water models (SPC and TIP4P) as well as methanol and chloroform, both described with the OPLS model. The application of the virial-based sampling technique, used earlier in the isobaric ensemble is also discussed. |
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| Keywords: | Gibbs ensemble liquid—vapor coexistence water methanol chloroform |
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