Molecular dynamics study of polarizable point dipole models for molten sodium iodide.
The structure, the ionic transport properties, and the dynamics of long-wavelength charge-density fluctuations, for two polarizable point dipole models of molten NaI, have been studied by molecular dynamics simulations. These models are based on a rigid ion potential to which the induced dipole polarization of the anions is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and short-range damping interactions that oppose the electrically induced dipole moments. The two polarizable ion models differ only in the range of the damping polarization interactions. The influence of the induced anion polarization on the different properties of simulated molten NaI is discussed.
Alcaraz
Olga
O
Department of Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC, 08034 Barcelona, Spain.
Bitrián
Vicente
V
Trullàs
Joaquim
J