✦ LIBER ✦

The dielectric constant of SPC/E water

✍ Scribed by M. Rami Reddy; M. Berkowitz

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 351 KB
Volume: 155
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85344-8

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✦ Synopsis

Constant temperature molecular dynamics (Iv, V, Tensemble) calculations LIZ performed on 216 SPC/E water molecules at temperatures T=298 and 373 K and density 1 g/cm3, using the reaction field method. The calculated values for the static dielectric constant are+,= 70.7kO.8 at T=298 Kande,,=51 kO.35 at T=373 K, whichare in satisfactory agreement with experiment. We have also calculated the temperature dependence of the Kirkwood gx factor. The calculated gx factor decreases with temperature, also in agreement with experiment.

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