The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: Experiment, simulations, and empirical equations

Details The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: Experiment, simulations, and empirical equations The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K: Experiment, simulations, and empirical equations

Jan 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995gecoa..59....1w&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 59, Issue 1, pp.1-6

Physics

8

Scientific paper

The static dielectric constant of water was calculated by molecular dynamics simulations using the SPC/E water model up to 1273 K and pressures to 20 kbar. Simulations within the pressure-temperature range (up to 5 kbar and 823 K) of the available experimental data yield dielectric constant ( ) in very good agreement with experiment (within 5%) for all values of density 1.0 g/cm 3 . This demonstrates that the SPC/E model provides a valid means of obtaining the dielectric constant beyond the P , T range of the available data. Several previous attempts were made to extrapolate the experimental values of to high P , T conditions using semi-empirical fit equations. We tested two of these equations (Pitzer, 1983; Franck et al., 1990) against our simulated values of at densities of 0.322, 0.5 g/cm 3 and 1.0 g/cm 3 for temperatures ranging from 600-1200 K. For density 1 g/cm 3 and temperatures above 600 K the equation of Franck et al. (1990) is in agreement with the simulations to within 7% and provides, therefore, a simple and valid method of extrapolation of the data.

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