REVERSE MONTE-CARLO SIMULATION OF LIQUID WATER

Reverse Monte Carlo simulation of liquid water has been carried out on the basis of partial pair correlation functions determined by Soper and Phillips. The configurations obtained from this simulation were analyzed in detail. The results were compared with those obtained from molecular dynamics (MD) simulation in order to interpret the differences between the experimental and the MD partial pair correlation function sets. By evaluating the experimental data we found a more distorted geometry of the hydrogen bonds, and also that a significant fraction of the nearest-neighbour molecules distributes randomly rather than tetrahedrally around a central water molecule.