Molecular Dynamics Simulation of the Structure and Transport Properties of xKF–yNaF–zAlF3

Abstract

The structure and transport properties of xKF–yNaF–zAlF3 molten salt are studied by molecular dynamics simulation, from which a deep understanding of the subjects and their interactions are gained at the level of molecular. The calculated results show that the local ions in the xKF–yNaF–zAlF3 molten salt system still maintain the short-range and ordering structure of five-coordinated [AlF5]2− and six-coordinated [AlF6]3− with [AlF5]2− aluminum fluoride complex ion being the main form of aluminum ion in molten salt. With the concentration of KF increasing in the molten salt, the diffusion capacity of Na+ and F− ions have been improved, and the degree of polymerization of the system has been effectively reduced, which indicates that K+ can promote the movement of Na+ and F− in the molten.