Molecular dynamics simulation of molten LiNO3 with flexible and polarizable anions

Abstract

Molecular dynamics (MD) simulations of molten LiNO₃ have been performed with the simultaneous consideration of flexibility and polarization effects in the NO₃⁻ anions. Polarization effects have been included in the simulations by using a fluctuating charge model proposed previously (M. C. C. Ribeiro, Phys. Rev. B, 2000, 61, 3297). The interplay between anion flexibility and polarization is discussed in equilibrium and dynamical properties of molten LiNO₃. The environmental fluctuation which is responsible for charge fluctuations in the polarizable model is discussed in detail. It is shown that the ionic mobility is more dependent on the polarization effects than the flexibility of the anion. However, both effects add together by increasing the self-diffusion coefficients in the simultaneous flexible and polarizable model.