Intermediate range chemical ordering of cations in simple molten alkali halides

Thermal Conductivity of Molten Alkali Halides and Their Mixtures

Thermal conductivity of molten alkali halides and their mixtures with common anions is measured as a function of temperature. Use is made of the most reliable method of coaxial cylinders made of platinum, with radiation heat transfer being taken into account. It is found to vary directly with temperature. Expressions for its temperature dependence are derived from the experimental observations....

Shear viscosity of molten alkali halides from equilibrium and nonequilibrium molecular-dynamics simulations.

The shear viscosity of molten NaCl and KCl was calculated through equilibrium (EMD) and nonequilibrium molecular-dynamics (NEMD) simulations in the canonical (N,V,T) ensemble. Two rigid-ion potentials were investigated, namely, the Born-Mayer-Huggins-Tosi-Fumi potential and the Michielsen-Woerlee-Graaf-Ketelaar potential with the parameters proposed by Ladd. The NEMD simulations were performed ...

Intermediate-range order in molten network-forming systems

4 Intermediate-range order in moltennetwork-forming systems Bevan Kieran SharmaUniversity College London. A thesis submitted in partial fulfillment of the requirementsfor the degree of Doctor of Philosophy, November 2009.

Equilibrium and nonequilibrium molecular dynamics simulations of the thermal conductivity of molten alkali halides.

The thermal conductivity of molten NaCl and KCl was calculated through the Evans-Gillan nonequilibrium molecular dynamics (NEMD) algorithm and Green-Kubo equilibrium molecular dynamics (EMD) simulations. The EMD simulations were performed for a "binary" ionic mixture and the NEMD simulations assumed a pure system for reasons discussed in this work. The cross thermoelectric coefficient obtained ...

Frenkel Defects in Alkali Halides