Molecular dynamics simulations of liquid, interface, and ionic solvation of polarizable carbon tetrachloride

It is noticed that the polarization energy is the dominant component of the total interaction of these ionic clusters, indicating the importance of including explicitly the polarization in the ionic interactions. In the study of Cs+ solvation in liquid CCl4, we observe a well-defined solvation shell around the Cs+ with a coordination number of six CCl4 molecules. It is also found that Cs+ induces a strong local orientational order in liquid CCl4. Accurate ab initio electronic structure calculations were also carried out on the CCl4 dimer and the Cs+(CCl4) cluster to compare to the results from the molecular dynamics simulations. copyright 1995 American Institute of Physics