NDLI: A thermodynamic scaling Monte Carlo method to determine the unlike pair interaction parameter

Content Provider	IEEE Xplore Digital Library
Author	Hui Wang Xian-Ren Zhang
Copyright Year	2011
Description	Author affiliation: Department of Condensed Matter Physics, Faculty of Science, Beijing University of Chemical Technology, 100029, China (Hui Wang) \|\| Division of Molecular and Materials Simulation, Key Laboratory for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, 100029, China (Xian-Ren Zhang)
Abstract	For computer simulations on fluid phase equilibrium calculations, an important issue is to determine the unlike pair interaction parameter between unlike components, which is at present determined by a trial-and-test method or by laborous iterative calculations. In this work, basing on the thermodynamic scaling method put forward and developed by Graham, Valleau and Kiyohara etc, we propose a new method to calculate the fluid phase equilibria for a range of unlike pair interaction parameters in a single simulation run, which makes the determination of unlike parameter much easily. In this work, we also present a method to optimize the weight in thermodynamics scaling Monte Carlo methods. The method, which is based on the perturbation theory, requires only a single simulation run on a reference state. Our simulation results indicate that the method converges quickly and improves greatly the calculation accuracy.
Starting Page	1940
Ending Page	1945
File Size	254962
Page Count	6
File Format	PDF
ISBN	9781612847719
e-ISBN	9781612847740
DOI	10.1109/ICMT.2011.6002461
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2011-07-26
Publisher Place	China
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Thermodynamic Scaling Gibbs Ensemble Monte Carlo Method Thermodynamics Monte Carlo methods Fluids Thermodynamic Scaling Monte Carlo Method Fluid Phase Equilibrium Computational modeling Unlike Pair Interaction Parameter Carbon dioxide Mathematical model Equations
Content Type	Text
Resource Type	Article

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