Computer Simulation of Molten Li₂CO₃-K₂CO₃ Mixtures

Abstract

We have carried out the molecular dynamics simulation for molten Li₂CO₃-K₂CO₃ mixtures. The structural feature was revealed from the obtained radial distribution function and angular distribution function. The dynamic properties such as diffusion constant and the electrical conductivity were also derived. The nonequilibrium molecular dynamics was performed to calculate the electrical conductivity. The relation of the concentration dependence of dynamical properties and structural change was discussed.