Themodynamic properties of the BJH model of water from combining MD simulation and optimized cluster theory
An approach based on the combination of computer simulation, optimized cluster theory an the theory of integral equation for the description of the equilibrium properties of BJH model of water in applied. This approach avoids the difficulties connected with a proper treatment of the long-range electrostatic interaction in the computer simulation. The results for radial distribution functions, intermolecular mean potential energy, pressure and isothermal compressibility are presented and compared to the results obtained on the basis of Ewald summation method and to experimental data.
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