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

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

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