Effect of Pressure on the Self-Exchange Velocities in MD Simulations of Molten LiCl and LiBr Reflecting the Anomaly in the Conductivities

Abstract

Abstract In molecular dynamics simulations of molten LiCl and LiBr at about 1000 K and various pressures the self-exchange velocity of unlike ion pairs divided by the molar volume increases with increasing pressure up to ca. 1000 MPa, reflecting the trend experimentally found for the electric conductivity up to 100 MPa. While the coordination of unlike ions is tetrahedral at low pressures, it is nearly octahedral at 2000 MPa.