Molecular dynamics study of CaCl2 in methanol.
The effective potential to describe interactions between the calcium ion and methanol molecule was derived from a potential energy surface. The energy surface was constructed from more than 10,000 points obtained from ab initio calculations, performed at the MP2/6-31G(d,p) level using Gaussian98. The derived effective potential and the Palinkas-Hawlicka-Heinzinger methanol model were employed in the molecular dynamics (MD) simulation of 0.25 M CaCl(2) solution in methanol at 298 K. Average distances between ions and the methanol sites--oxygen and carbon atoms--obtained from MD simulation agreed excellently with the X-ray data. The coordination number of the cation, greater as compared with the experimental results, is in accord with its concentration dependence.
Owczarek
Emilia
E
Institute of Applied Radiation Chemistry, Department of Chemistry, Technical University, Zeromskiego 116, 90-924 Lodz, Poland.
Hawlicka
Ewa
E