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Citation: Chen Nianyi, Xu Hua,
Shao Jun*. COMPUTERIZED STMULATION OF MOLTEN LiF, KCl AND LiF-KCl SOLUTION BY MOLECULAR DYNAMICS METHOD[J]. Acta Physico-Chimica Sinica, ;1988, 4(05): 451-453. doi: 10.3866/PKU.WHXB19880502 shu

COMPUTERIZED STMULATION OF MOLTEN LiF, KCl AND LiF-KCl SOLUTION BY MOLECULAR DYNAMICS METHOD

1.
Shanghai Institute of Metallurgy; Academia Sinica
Shanghai University of Science and Technology

Received Date: 5 April 1988
Available Online: 15 October 1988

The structure of molten LiF, KCl and LiF-KCl solution have been simulated by molecular dynamics method. The thermodynamic, structural and dynamic properties, such as the internal energy, temperature and pressure, the radial distribution function and structure factor, the mean square displacements, have been calculated.
The structure have been studied with the following main results: 1, the partial radial distribution curve of Li~+-F~- ion pairs in LiF-KCl mixture exhibits a high first peak, whereas the first peak of the partial radial distribution function of L~+-Cl~- pairs in LiF-KCl mixture is lower than that of pure KCl melt. 2, there exists hole in molten salt, the size and the environment of the hole, the disintegration scheme and the mean lifetime of the hole are related to the radii of the ions.
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