A recently developed flexible three-site model for methanol was employed to perform a Molecular Dynamics simulation of a 0.6 molal NaCl solution. The ion-methanol and ion-ion potential functions were derived from ab initio calculations. The structural properties of the solution are discussed on the basis of radial and angular distribution functions, the orientation of the methanol molecules, and their geometrical arrangement in the solvation shells of the ions. The dynamical properties of the solution — like self-diffusion coefficients, hindered translations, librations, and internal vibrations of the methanol molecules — are calculated from various autocorrelation functions.
|Number of pages||11|
|Journal||Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences|
|Publication status||Published - Oct 1 1991|
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry