Molecules 2003, 8(2), 226-242; doi:10.3390/80200226
Article

The 3-Attractor Water Model: Monte-Carlo Simulations with a New, Effective 2-Body Potential (BMW)

Yuri G. Bushuev 1,2 email, Svetlana V. Davletbaeva 2  and Francis Muguet 3,* email
1 Ivanovo State University of Chemistry and Technology, pr. F. Engel’sa 7, Ivanovo, Russia 2 Institute of Chemistry of Solutions RAS, Akademicheskaya, 1, Ivanovo, Russia 3 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
(This article belongs to the Special Issue Selected Papers from the International Symposium on Frontiers in Molecular Science (ISFMS 2002))
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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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Cite This Article

MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

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