物理化学学报 >> 1988, Vol. 4 >> Issue (05): 451-453.doi: 10.3866/PKU.WHXB19880502
陈念贻; 徐桦; 邵俊
Chen Nianyi; Xu Hua;Shao Jun*
Abstract: 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.
Chen Nianyi; Xu Hua;Shao Jun*. COMPUTERIZED STMULATION OF MOLTEN LiF, KCl AND LiF-KCl SOLUTION BY MOLECULAR DYNAMICS METHOD[J]. Acta Phys. -Chim. Sin., 1988, 4(05): 451-453.
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