TY - JOUR
T1 - The static dielectric constant of water at pressures up to 20 kbar and temperatures to 1273 K
T2 - Experiment, simulations, and empirical equations
AU - Wasserman, Evgeny
AU - Wood, Bernard
AU - Brodhol, John
PY - 1995
Y1 - 1995
N2 - 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 (ε) in very good agreement with experiment (within 5%) for all values of density ≤ 1.0 g/cm3. 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 ε 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 ε at densities of 0.322, 0.5 g/cm3 and 1.0 g/cm3 for temperatures ranging from 600-1200 K. For density ≤ 1 g/cm3 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.
AB - 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 (ε) in very good agreement with experiment (within 5%) for all values of density ≤ 1.0 g/cm3. 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 ε 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 ε at densities of 0.322, 0.5 g/cm3 and 1.0 g/cm3 for temperatures ranging from 600-1200 K. For density ≤ 1 g/cm3 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.
UR - http://www.scopus.com/inward/record.url?scp=0028838925&partnerID=8YFLogxK
U2 - 10.1016/0016-7037(94)00230-J
DO - 10.1016/0016-7037(94)00230-J
M3 - Article
AN - SCOPUS:0028838925
SN - 0016-7037
VL - 59
SP - 1
EP - 6
JO - Geochimica et Cosmochimica Acta
JF - Geochimica et Cosmochimica Acta
IS - 1
ER -