论文部分内容阅读
熔融ZnCl_2作为一种离子性共价性参半的典型熔盐,其近邻结构在实验测量和分子动力学模拟方面均作过一些研究.本文依据新近EXAFS实验结果,比较了不同的有效势下模拟得到的径向分布函数,表明KDR势可作为一种实用势.并进一步在KDR势模拟产生的瞬态构型基础上,使用键序参数方法研究了晶态和熔融态ZnCl_2中的近邻结构.结果表明,和晶态ZnCl_2一样,在熔融ZnCl_2中存在稳定的Zn/Cl正四面体结构,但熔态和晶态Zn/Cl近邻结构热波动方差σ不同.计算表明300K晶态σ=5.0℃,613K熔融态σ=12.2℃.也对熔融ZnCl_2的网络状结构和宏观输运性质进行了讨论.
As a kind of typical molten salt with ionic covalentness, molten ZnCl 2 has some researches in experimental measurement and molecular dynamics simulation.According to the results of the recent EXAFS experiments, the simulation results of different effective potentials , Which shows that KDR potential can be used as a practical potential. Based on the transient configuration of the KDR potential simulation, the near-neighbor structure in crystalline and molten ZnCl_2 was also studied by using the bond order parameter method. Results The results show that the stable Zn / Cl tetrahedron structure exists in the molten ZnCl 2 as the crystalline ZnCl 2, but the variance σ of the thermal fluctuation in the near-neighbor structure is different between the melt and the crystalline Zn / 613K melts σ = 12.2 ° C. The network structure and macroscopic transport properties of molten ZnCl 2 are also discussed.