Growth of Aggregate of Cl<SUP>&minus;</SUP> Ions in the Molten K<SUB>0.8</SUB>(KCl)<SUB>0.2</SUB> System Simulated by Molecular Dynamics

Abstract

Molecular dynamics simulation of the molten K0.8(KCl)0.2 system has been carried out at 873 K, 973 K and 1173K. The interionic potentials in this system are based on the linear screening theory with the Ashcroft and the Shaw potential for the electron-cation and the electron-anion interaction, respectively. The pair correlation functions, the self-diffusion coefficients of the component ionic species and size of the aggregate of Cl-ions are derived, and the temperature dependence of these properties is discussed. It is shown that the aggregate of Cl-ions grows with decrease of temperature, and a large and stable aggregate of Cl-ions appears at 873 K.