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

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Molecular dynamics simulations of molten NaI at 3 Piece Twin Poster Bed 995 K have 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 electric field and deformation short-range damping interactions Beverage Glasses 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.