Molecular dynamics simulation of water from 10 to 1273 K

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Abstract
The molecular dynamics of liquid water have been simulated over a wide range of thermodynamic conditions using a five by five site–site model for the intermolecular potential recently developed by Evans. The model reproduces the pressure satisfactorily for temperatures up to 1273 K at constant density of 1 g/cm3. Within the uncertainty, the experimental pressure is also reproduced satisfactorily at the critical point. Two simulations at 773 and 1043 K have also been carried out at constant molar volume of 8.5 cm3/mol. The molecular dynamics of the sample were investigated at each state point with a range of auto- and cross-correlation functions. Some of these have been computed at constant molar volume over a 15 kbar range of pressure and 1000 K range of temperature. They suggest that diffusional dynamics in liquid water are largely determined by density. Some results at 10 (1 bar) and 77 K (1 bar) were obtained by ‘‘splat quenching’’ at constant molar volume. The oxygen–oxygen pair distribution functions from these simulations have been compared with the results available from amorphous solid water at these temperatures.
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