Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

Blog Article

Molecular dynamics simulations of molten NaI at 995 K have Mechandising/Display Refrigerators been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added.The polarization is added in such a way that point dipoles are induced on the anions by both local Cushions electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments.The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization.