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The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW)
Ivanovo State University of Chemistry and Technology, pr. F. Engel’sa 7, Ivanovo, Russia
Institute of Chemistry of Solutions RAS, Akademicheskaya, 1, Ivanovo, Russia
E.N.S.T.A., 32 Boulevard Victor 75739 Paris CEDEX, France
* Author to whom correspondence should be addressed.
Received: 18 August 2002; Accepted: 9 September 2002 / Published: 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. The shape of the potential energy surface (PES) around each local minima has been approximated with the help of Gaussian functions. Classical Monte Carlo simulations have been carried out for liquid water in the NPT ensemble for a very wide range of state parameters up to the supercritical water regime. Thermodynamic properties are reported. The radial distributions functions (RDFs) have been computed and are compared with the RDFs obtained from Neutron Scattering experimental data. Our preliminary Monte-Carlo simulations show that the seemingly unconventional hypotheses of the 3-A model are most plausible. The simulation has also uncovered a totally new role for 2-fold H-bonds.
Keywords: water; supercritical water; Monte-Carlo simulation; water structure; intermolecular interactions; water potential; radial distribution function; neutron diffraction
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Bushuev, Y.G.; Davletbaeva, S.V.; Muguet, F. The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW). Molecules 2003, 8, 226-242.
Bushuev YG, Davletbaeva SV, Muguet F. The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW). Molecules. 2003; 8(2):226-242.
Bushuev, Yuri G.; Davletbaeva, Svetlana V.; Muguet, Francis. 2003. "The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW)." Molecules 8, no. 2: 226-242.