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.