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Exp6-polar thermodynamics of dense supercritical water.

Bastea S, Fried LE

Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA.

We introduce a simple polar fluid model for the thermodynamics of dense supercritical water based on a Buckingham (exp-6) core and point dipole representation of the water molecule. The proposed exp6-polar thermodynamics, which is based on ideas originally applied to dipolar hard spheres, performs very well when tested against molecular dynamics simulations. Comparisons of the model predictions with experimental data available for supercritical water yield excellent agreement for the shock Hugoniot, isotherms, and sound speeds, and are also quite good for the self-diffusion constant and relative dielectric constant.

Published 9 May 2008 in J Chem Phys, 128(17): 174502.
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