Modeling of Molten Salts

摘要: In recent years, molecular modeling has become an indispensable tool for studying the structure and dynamics of molten salts. this chapter, we first provide a short description state-of-the-art models methods used salts at atomic scale. particular, discuss importance polarization effects obtaining accurate results. We then give some examples several salts, as yielded by simulations. finish describing how transport properties, which encompass diffusion coefficients, electrical conductivities, viscosities, thermal are computed. By comparing values given simulations to reference experimental data, show that technique can now be considered highly predictive.