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Advances in Molten Salts

ISBN Print: 1-56700-142-4

Investigation of structural and Kinetic Properties by the Simulation of Molecular Dynamics

Abstract

Molecular-dynamics calculations have been performed on different ionic crystal systems based on the Group 1 halides, using Pauling and Bom-Huggins-Mayer rigid potentials. Results formixed crystals are presented. The significance of the structural dynamic characteristics is discussed, including the temperature dependence and the mechanics of formation of melts in the initial stages.
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