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计算机模拟技术有两种主要方法:Monte Carlo方法(简称MC方法)和分子动力学方法(简称MD方法)。MC模拟的是粒子的虚位移,MD模拟的是系统的真实运动,它不仅能模拟平衡过程,而且能模拟各种非平衡过程和弛豫过程。我们在1200K,对碱金属锂、钠、钾的氟化物,氯化物的熔融盐系统分别进行了MD模拟。系统含有216个离子,每个系统从理想固态NaCI晶格出发运行至热力学平衡,然后继续运行以统计系统的平衡热力学性质、结构动力学性质和输运性质。计算所用程序是根据N.Anastasiou和D.Fincham编制的程序改编的,计算自相关函数和输运系数等配套程序由我们自编,计算工作在上海科学技术大学计算中心的IBM 4361机上完成。
There are two main methods of computer simulation technology: Monte Carlo method (referred to as MC method) and molecular dynamics method (MD method for short). MC simulates the virtual displacement of particles. MD simulates the real motion of the system. It not only simulates the equilibrium process, but also simulates various non-equilibrium processes and relaxation processes. At 1200K, we simulated the molten salt systems of alkali metal lithium, sodium and potassium fluoride and chloride respectively. The system contains 216 ions, each running from an ideal solid NaCI lattice to a thermodynamic equilibrium and then continuing to work out the equilibrium thermodynamic, structural dynamics, and transport properties of the system. The program used in the calculation is based on the program compiled by N.Aastasiou and D.Fincham, and the compilation of the autocorrelation function and the transport coefficient is compiled by us. The calculation work is done on the IBM 4361 machine of the calculation center of Shanghai University of Science and Technology.