摘要
用分子动力学计算机模拟方法研究熔融ＡｌＣｌ３－ＮａＣｌ体系的微观结构和动力学性质、计算了熔体的径向分布函数，离子配位数，平衡常数和扩散系数。讨论了熔体中的结构质点，结果表明存在络合离子ＡｌＣｌ４－，Ａｌ＿２Ｃｌ－７，Ａｌ＿２Ｃｌ６，Ａｌ＿２Ｃｌ１０４－。
The structure and thennodynamics properties of AlCl3-NaCl melt have been presented withMolecular Dynamics (MD)simulation method.The radial distributionmnction,ion cooredination numberand species characteristic in the molt have been calculated the results of the simulation calculution showthat there exist ion bridge or complex ioins AlCl4 AlCl7 as well as Al2Cl,Al2Cl .The equilibrium constant land diffusion constant are in agreement with their expriment vales。
基金
国家自然科学基金
关键词
分子动力学
计算机模拟
熔盐
Molecular Dynamics,Molten Salt,Ions,computer simulation,
