MOLECULAR-DYNAMICS SIMULATION OF A CHLORIDE-ION IN WATER UNDER THE INFLUENCE OF AN EXTERNAL ELECTRIC-FIELD

Molecular dynamics simulations were performed for one chloride ion in 213 water molecules under various applied external electrical fields. The field strength varied from 0.5-2 . 10(10) V/m. The structure of th e solution is described by various radial distribution functions, hydr ogen bond statistics, and the deviation from tetrahedrality. The selfd iffusion coefficients and the spectral densities of the hindered trans lational motions of the water molecules have been calculated from the velocity autocorrelation functions. The dependence of these properties on the strength of the external electrical field is discussed. (C) 19 96 American Institute of Physics.