氯化镁熔盐的分子动力学模拟

COMPUTERIZED SIMULATION OF MOLTEN MgCl_2 BY MOLECULAR DYNAMICS METHOD

根据包括离子间极化作用势在内的离子间势对氯化镁熔盐做了分子动力学模拟．计算出的偏径向分布函数与中子衍射结果大致符合．计算结果表明，熔体中存在微观分布不均匀的缝隙，Ｍｇ２＋周围的Ｃｌ－离子数分布在２与６之间．熔盐含有和离子．

The Molecular dynamics simulation of molten MgCl2,with inter-ionic potential including polarizatoin term,has been performed. The partial RDFS calculated are in agreement with the experimental data obtained by neutron diffraction.The simulation results show that there are some irregular holes and complex ions in molten MgCl2.The number of CL-ions surrounding Mg2+ ions ranges from 2 to 6.