Abstract
A system of 64 water molecules with a TIPS2 intermolecular pair potential was studied by the NPT-ensemble Monte Carlo method at 773 K and 100, 1000, and 3000 MPa. The values of enthalpy, specific volume, isobaric heat capacity, isothermal compressibility, and thermal expansion coefficients were obtained and found to be in good agreement with estimates from two equations of state of water. Computed atom-atom radial distribution functions agree well with recent high-temperature X-ray diffraction data. The effect of temperature and density increases on the O-O, O-H, and H-H correlations in water was analyzed. A quantitative comparison was made between thermodynamic properties and radial distribution functions of dense supercritical water and the simple Lennard-Jones fluid. The convergence rate was noted to increase under the conditions studied in comparison with Monte Carlo simulations of liquid water at normal temperature and pressure.
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Kalinichev, A.G. Monte Carlo study of the thermodynamics and structure of dense supercritical water. Int J Thermophys 7, 887–900 (1986). https://doi.org/10.1007/BF00503845
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DOI: https://doi.org/10.1007/BF00503845