Transport Coefficients of Molten Salts from Equilibrium Molecular Dynamics Simulations
By: Nuno Galamba
From: Grupo de Física-Matemática da Universidade de Lisboa
At: Complexo Interdisciplinar, Anfiteatro
[2006-04-05]
The temperature variation of the thermal conductivity of molten salts is still object of discussion among experimentalists. Experimental measurements of high temperature molten salts are extremely difficult due to possible radiative and convective heat transport. Under the light of these difficulties molecular dynamics simulations of the shear viscosity and thermal conductivity of simple molten salts are discussed. We introduce the method of equilibrium molecular dynamics simulations coupled with the Green-Kubo formalism to obtain the transport coefficients of these systems. A temperature dependence study of both the shear viscosity and thermal conductivity for a simple rigid-ion model of molten NaCl and KCl is presented. The results fall onto one of the possible scenarios concerning the temperature dependence of thermal conductivity and indicate the future possibility of studying the mechanism of heat transfer in high temperature ionic liquids through equilibrium molecular dynamics simulations.