Calculating thermodynamic properties from perturbation theory: I. An analytic representation of square-well potential hard-sphere perturbation theory |
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| Institution: | 1. Physics Department, Savitribai Phule Pune University, Pune 411007, India;2. Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA;1. Unité de Technologies Chimiques et Biologiques pour la Santé, U1022 INSERM, UMR8258 CNRS, Faculté des Sciences Pharmaceutiques et Biologiques, Université Paris Descartes, Sorbonne Paris Cité, 4 Avenue de l''Observatoire, 75006 Paris, France;2. Laboratoire Ondes et Matière d''Aquitaine, Université de Bordeaux, UMR CNRS 5798, 351 cours de la Libération, 33 405 Talence Cedex, France;1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China;2. Tianjin Zhonghao Unitech Co., Ltd., Tianjin 300072, PR China;1. School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China;2. Tianjin Tiandatianjiu Polytron Technologies Inc., Tianjin 300072, PR China;1. Department of Physical Chemistry, Kazan Federal University, 420008, Kazan, Russia;2. Institute of Chemistry, University of Rostock, 18059, Rostock, Germany;3. Department Life, Light & Matter – University of Rostock, 18051, Rostock, Germany |
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| Abstract: | The Barker–Henderson macroscopic compressibility approximation of the second-order perturbation term is improved by assuming that the numbers of molecules in every two neighbour shells are correlated, based upon the original assumptions. The results are better than those for the original macroscopic compressibility and local compressibility approximation, especially at high densities. A simple analytic representation of square-well potential hard-sphere perturbation theory is derived based upon this improvement. The method is tested by calculating thermodynamic properties with the four-term truncated form, and the results are in good agreement with those of Monte Carlo and Molecular Dynamics simulation. |
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