Publisher： Edp Sciences
E-ISSN： 2100-014x|15|issue|02009-02009
ISSN： 2100-014x
Source： EPJ Web of Conference, Vol.15, Iss.issue, 2011-05, pp. : 02009-02009
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Abstract
Molecular dynamics simulations of molten NaI at 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 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
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