TEMPERATURE DEPENDENCE TRANSPORT PROPERTIES OF MOLTEN THALLIUM HALIDES FROM EQUILIBRIUM MOLECULAR DYNAMICS CALCULATIONS

Abstract

Transport properties depending on temperature of TlCl, TlBr and TLI in molten state have been calculated by means of equilibrium molecular dynamics simulation (EMD). The potentials used for the calculations have the same functional form as the semi empirical potential originally proposed by Vashistha and Rahman (VR) [1]. The results obtained from the velocity correlation function method and those measured by mean-square displacement are in line with each other. The diffusion coefficient and ionic conductivity for these molten salts at various temperatures are also estimated by using a equilibrium molecular dynamics simulation. The results for thallium halides are similar to experimental data.