Further quasicomponent distribution function analysis of liquid water. Temperature dependence of the results

Abstract

Metropolis Monte Carlo computer simulation results are presented for liquid water as represented by the MCY and ST2 potentials to study the temperature dependence of the calculated internal energy, heat capacity, pressure, and the molecular distribution functions and to present the hydrogen–oxygen and hydrogen–hydrogen radial distribution functions, the distribution of the near-neighbor dipole angles and pair energies, the size distribution of cavities in the liquid, and the radial distribution function for molecules with a given coordination number. A detailed comparison with available experimental data documents the degree of agreement to be expected from computations at this level of approximation and characterizes the sensitivity of results to the choice of intermolecular potential function. The simulations performed at 37 and 50 °C on the MCY water at the corresponding experimental densities reveal a small but significant shift in the direction of structure loss when compared with our previous results at 25 °C.