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COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li, K?F, Cl SYSTEM BY MOLECULAR DYNAMICS METHOD |
SHAO Dun; XU Hua; CHEN Nian-Yi |
Shanghai University of Science and Technology Shanghai Institute of Metallurgy; Academia Sinica associate professor;Department of Chemistry;Shanghai University of Science and Technology; Shanghai 201800 |
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Cite this article:
SHAO Dun; XU Hua; CHEN Nian-Yi. COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li, K?F, Cl SYSTEM BY MOLECULAR DYNAMICS METHOD. Acta Metall Sin, 1990, 26(1): 81-85.
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Abstract The structure and properties of molten salt solution of Li, K | F, Clsystem have been investigated by computerized simulation of molecular dynamicsmethod. The partial RDF, the partial molar energy of mixing and the diffusioncoefficient of Li~+, K~+, F~- and Cl~- have been calculated. The results of calculationare in agreement with the experimental values. The regularities of the distributionof ions and holes are discussed based on the results of computerized simulation.
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Received: 18 January 1990
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