the 3-attractor water model monte-carlo simulations with a new, effective 2-body potential (bmw)3-attractor水模型与新的蒙特卡罗模拟,有效2-body潜在(宝马).pdfVIP

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the 3-attractor water model monte-carlo simulations with a new, effective 2-body potential (bmw)3-attractor水模型与新的蒙特卡罗模拟,有效2-body潜在(宝马).pdf

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the 3-attractor water model monte-carlo simulations with a new, effective 2-body potential (bmw)3-attractor水模型与新的蒙特卡罗模拟,有效2-body潜在(宝马)

Molecules 2003, 8, 226-242 molecules ISSN 1420-3049 / The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW) Yuri G. Bushuev 1,2, Svetlana V. Davletbaeva 2 and Francis Muguet 3,* 1 Ivanovo State University of Chemistry and Technology, pr. F. Engel’sa 7, Ivanovo, Russia, 153460, E-mail: bushuev@isuct.ru, bushuev@hotbox.ru 2 Institute of Chemistry of Solutions RAS, Akademicheskaya, 1, Ivanovo, Russia, 153008 3 E.N.S.T.A., 32 Boulevard Victor 75739 Paris CEDEX, France, URL: http://www.ensta.fr/~muguet *Author to whom correspondence should be addressed; E-mail: muguet@ensta.fr Received: 18 August 2002 / Accepted: 9 September 2002 / Published in revised form on 14 February 2003 Abstract: According to the precepts of the 3-attractor (3-A) water model, effective 2-body water potentials should feature as local minima the bifurcated and inverted water dimers in addition to the well-known linear water dimer global minimum. In order to test the 3-A model, a new pair wise effective intermolecular rigid water potential has been designed. The new potential is part of new class of potentials called BMW (Bushuev-Muguet-Water) which is built by modifying existing empirical potentials. This version (BMW v. 0.1) has been designed by modifying the SPC/E empirical water potential. It is a preliminary version well suited for exploratory Monte-Carlo simulations.