COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li, K?F, Cl SYSTEM BY MOLECULAR DYNAMICS METHOD

Acta Metall Sin

1990, Vol. 26

Issue (1): 81-85 DOI:

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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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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.

Key words: alkali halide molten salt molecular dynamics computerized simulation

Received: 18 January 1990

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https://www.ams.org.cn/EN/ OR https://www.ams.org.cn/EN/Y1990/V26/I1/81

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