COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

Abstract

Abstract: The structure and properties of molten salt solution o J Li,KF,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion coeffients of Li~+,K~+,F~- and Cl~- have been calculated.The results are in agreement with the experimental values.The regularities of the distributionof ions and mieroscopic holes are discussed based on the results of computerized simulation.

Key words: alkali halide, molten salt, molecular dynamic method, computerized simulation

SHAO Jun Shanghai University of Science and Technology,Shanghai,ChinaXU Hua CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China SHAO Jun Associate Professor,Dept.of Chemistry,Shanghai University of Science and Technology,Shanghai 201800,China. COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD[J]. Acta Metallurgica Sinica (English Letters), 1990, 3(10): 221-225.

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COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

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