Abstract
The behaviour of water under high pressure was studied using Monte Carlo NPT simulation methods. The results of the simulations were compared to previous experimental and theoretical works. The TIP4P water model reproduced calculated densities for pressures ranging from 0·1 MPa to 1·0 GPa to within 2 per cent of the experimental densities. The trend of a slight decrease in energy as the pressure increases at constant temperature appears to reproduce experimental findings but is found to be model and method dependent. Hydrogen bond and angular distribution functions analyses were performed in an effort to uncover the structural relaxation mechanism of water at high pressures.
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