✦ LIBER ✦

The mean electrostatic potential difference between liquid water and vacuum by MD simulation

✍ Scribed by Razif R. Gabdoulline; Chong Zheng; Garret Vanderkooi

Book ID: 104303799
Publisher: Elsevier Science
Year: 1997
Tongue: English
Weight: 452 KB
Volume: 71
Category: Article
ISSN: 0167-7322
DOI: 10.1016/s0167-7322(96)00970-1

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✦ Synopsis

A negative mean electrostatic potential relative to that of a vacuum exists in liquid water represented by the extended single point charge (SPC/E) model and can be computed by molecular dynamics simulations. The mean potential difference between the liquid phase and vacuum can also be estimated analytically from the charge distribution in the SPC/E water molecule with respect to its mass and force centers. Other models of water molecules are also discussed.

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