Theory For The Three-dimensional Mercedes-Benz Model Of Water

Theory For The Three-dimensional Mercedes-Benz Model Of Water

Ideally, it would be preferable to have a model of water that is both computationally fast and physically sound. Several simple two-dimensional (2D) and three (3D) models have been proposed in Refs. 9 and 18-259. K. A. Dill, T. Truskett, V. Vlachy, and B. Hribar-Lee, Annu. Rev. Biophys. Biomol. Struct. I. Nezbeda, J. Kolafa, and Yu. V. Kalyuzhnyi, Mol. Phys. I. Nezbeda, J. Mol. I. Nezbeda and G. A. Iglesias-Silva, Mol. K. A. T. Silverstein, A. D. J. Haymet, and K. A. Dill, J. Am. T. Urbic, V. Vlachy, Yu. V. Kalyuzhnyi, N. T. Southall, and K. A. Dill, J. Chem. T. M. Truskett and K. A. Dill, J. Phys. B. Hribar, N. T. Southall, V. Vlachy, and K. A. Dill, J. Am. A. Bizjak, T. Urbic, V. Vlachy, and K. A. Dill, Acta Chim. Slov. 54, 532 (2007).. These models do not require extensive computing yet they yield reasonably good agreement with experimental data on real water. One such model, in analogy with its 2D predecessor21,2621. K. A. T. Silverstein, A. D. J. Haymet, and K. A. Dill, J. Am. A. Ben-Naim, J. Chem.

A. Bizjak, T. Urbic, V. Vlachy, and K. A. Dill, Acta Chim. Slov. 54, 532 (2007). According to the 3D MB model, each water molecule is a Lennard-Jones (LJ) sphere with four arms, oriented tetrahedrally to mimic hydrogen bonding. This model has been studied by Monte Carlo (MC) computer simulations. However, there would be benefit to having analytical theories, such as integral equations or thermodynamic perturbation theories. In principle, they are computationally much more efficient, and they express more directly physical insights. In several contributions from our group, Wertheim鈥檚 Ornstein-Zernike (WOZ) integral equation theory2828. M. S. Wertheim, J. Stat. M. S. Wertheim, J. Stat. M. S. Wertheim, J. Chem. T. Urbic, V. Vlachy, Yu. V. Kalyuzhnyi, N. T. Southall, and K. A. Dill, J. Chem. T. Urbic, V. Vlachy, Yu. V. Kalyuzhnyi, and K. A. Dill, J. Chem. T. Urbic, V. Vlachy, and K. A. Dill, J. Mol. T. Urbic, V. Vlachy, Yu. V. Kalyuzhnyi, and K. A. Dill, J. Chem. T. Urbic and V. Vlachy, Acta Chim. Slov. 54, 437 (2007). While traditional OZ approaches have not been very good for systems with highly directional forces and strong association, such as water, the WOZ approach promises to be much more successful. The integral equation approach proposed by Wertheim is free of the convergence problems that are often associated with the regular OZ theory in the hypernetted-chain approximation.

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