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A Molecular Dynamics Simulation of Molten (Li-Rb)Cl Implying the Chemla Effect of Mobilities
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1980
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EngineeringMolecular Dynamics SimulationComputational ChemistryChemistrySelf-diffusion CoefficientsMolecular DynamicsIon ProcessMolecular ThermodynamicsTransport PhenomenaThermodynamicsMolecular KineticsMaterials ScienceSolid-state IonicChemical ThermodynamicsPhysicsPhysical ChemistryInternal MobilitiesPhase EquilibriumNatural SciencesChemla EffectApplied PhysicsInterfacial PhenomenaTransformation KineticsChemical KineticsLirbcl 2Ion Structure
Abstract A new transport property, the self-exchange velocity (SEV) of neighbouring unlike ions, has been evaluated from molecular dynamics simulations of molten LiCl, RbCl and LiRbCl 2 at 1100 K and the mixture at 750 K. From the increase of the SEV's in the order Rb + (pure salt) <Li + (mixture) < Rb + (mixture) < Li + (pure salt), it is conjectured that there is a strong correlation between the SEV’s and the internal mobilities. An interpretation of the Chemla effect in its dependence on temperature is given. The pair correlation functions and the self-diffusion coefficients are also calculated and discussed.