THE MEAN ELECTROSTATIC POTENTIAL DIFFERENCE BETWEEN LIQUID WATER AND VACUUM BY MD-SIMULATION

A negative mean electrostatic potential relative to that of a vacuum e xists in liquid water represented by the extended single point charge (SPC/E) model and can be computed by molecular dynamics simulations. T he mean potential difference between the liquid phase and vacuum can a lso be estimated analytically from the charge distribution in the SPC/ E water molecule with respect to its mass and force centers. Other mod els of water molecules are also discussed. (C) 1997 Elsevier Science B .V.