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

金属学报(英文版), 1990, 3(10): 221-225.

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

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

Keywords： alkali halide , null , null , null

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.

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

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