A Molecular Dynamics and X-ray Diffraction Study of MgCl2 in Methanol

A recently developed flexible three-site model for methanol was employed to perform a Molecular Dynamics simulation of a 0,6 molal MgCl2 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 icons. The dynamical properties of the solution are calculated from various autocorrelation functions. Results are presented for the influence of the individual icons on self-diffusion coefficients, hindered translation, and internal vibrations of the methanol molecules. The comparison of calculated X-ray structure and pair correlation functions with those got from a newly performed X-ray measurement on the same solution shows good agreement.


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