Study of the structure of molecular complexes. XIII. Monte Carlo simulation of liquid water with a configuration interaction pair potential

Abstract

Articles you may be interested inThe liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials Study of the structure of molecular complexes. XII. Structure of liquid water obtained by Monte Carlo simulation with the Hartree-Fock potential corrected by inclusion of dispersion forces J. Chem. Phys. 62, 2195 (1975); 10.1063/1.430787 Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the HartreeFock waterwater potential on Monte Carlo simulations of liquid water J. Chem. Phys. 60, 4455 (1974); 10.1063/1.1680923Study of the structure of molecular complexes. IV. The HartreeFock potential for the water dimer and its application to the liquid state A water-water interaction potential obtained from configuration interaction calculations has been used to simulate liquid water. at 25'C. by a Monte Carlo technique. The resulting radial distribution functions and x-ray and neutron scattering intensities are compared with experiment and found to be in satisfactory agreement. Some thermodynamic properties are also computed and discussed. The overall agreement seems to indicate that many-body effects contribute little in determining the structure of liquid water. although they seem to be important for an accurate simulation of internal energy and related quantities.

Monte Carlo simulations of Wyoming sodium montmorillonite hydrates

“…10,11 Based on these models, Skipper et al expressed the potential energy of site-site interactions through the generic formula…”

“…9 In NP zz T simulations, the number of molecules in the system, the stress, and the temperature are constant, whereas in VT simulations the chemical potential, the volume, and the temperature are constant. The structure and partial charges of the model clay are taken from Skipper et al 5 The interaction parameters for the clay-water system are based on the TIP4P and MCY models of water, 10,11 and are given in Refs. 5 and 12.…”

Monte Carlo Simulation of Interlayer Molecular Structure in Swelling Clay Minerals. 1. Methodology

“…Two of the most widely adopted and successful of these models are the MCY (Matsouka et al 1976, Lie et al 1976, Clementi 1976) and the TIP4P (Jorgensen et al 1983) potential functions. Both meet practical criteria of simplicity of mathematical form, rapidity of numerical evaluation, and accuracy of representation of the structure, dynamics, and energetics of bulk liquid water.…”

“…A problem with the MCY model, however, is that it requires a large applied pressure to maintain liquid water at a density of 1 gcm -3 at 298 K (Lie et al 1976). The TIP4P model was developed by fitting experimental thermodynamic and X-ray structural data for liquid water, at 298 K under 1 atm.…”

Adsorption isotherms of water in Li–, Na–, and K–montmorillonite by molecular simulation

“…The temperature of the water reservoir was fixed at 298 K. A large range in water pressures was covered by varying the chemical potential of this reservoir. A known problem of the MCY model relates to the high pressure needed to maintain liquid water at a density of 1 g cm Ϫ3 at 298 K. 24 Therefore, the water fugacity was expressed relative to the saturated water vapor pressure. The liquid coexistence density of MCY water at 298 K was estimated by a zero pressure simulation 25 and the corresponding chemical potential was found to be L ϭϪ37 kJ mol Ϫ1 .…”