MOLECULAR DYNAMICS STUDY OF NA+ AND CL- IN METHANOL

摘要

Molecular dynamics simulations of solutions made up by one ion in methanol have been performed. The ions under study have been Na+ and Cl-. Structural and dynamical data as well ab the dynamics of solvation have been analyzed. Both translational and reorientational motions of solvent molecules have been studied. An analysis of the solvent response to instantaneous changes of the electrical distribution of the solute in the linear response approximation has been undertaken. Special attention has been paid to differences between solvent molecules in the first shell and in the bulk, which happen to be more important in the Na+ shell. The influence of the ionic mass on the solvent properties has also been studied. (C) 1996 American Institute of Physics. [References: 40]