化学学报 ›› 1989, Vol. 47 ›› Issue (6): 529-534. 上一篇    下一篇

研究论文

LiF-KCl熔盐溶液的Monte Carlo法计算机模拟研究 II: 熔体结构与物性的关系

徐弛;江乃雄;陈念贻   

  1. 中国科学院上海冶金研究所
  • 发布日期:1989-06-15

Computerized simulation molten LiF-KCl solution by Monte Carlo method II: Relation of structure to thermodynamic properties

XU CHI;JIANG NAICIONG;CHEN NIANYI   

  • Published:1989-06-15

本文用Monte Carlo法对互易盐系LiF-KCl熔盐溶液的局部结构作了计算机模拟。计算了该熔盐溶液的总势能和势能分布。在1200K模拟温度下, 该熔盐溶液中大部份离子组成各种形式的离子团。根据模拟的互易盐系熔盐溶液模型, 讨论了熔体局部结构和物性之间的关系。

关键词: 计算, 计算机模拟, 结构与性能关系, 势能, 氯化钾, 氟化锂, 熔盐, 蒙特卡罗模拟

The local structures of LiF-KCl molten solns. were simulated by applying the Monte Carlo method. The total potential energies of the melts were calculated and a relationship was established between thermodn. and structure properties.

Key words: CALCULATION, COMPUTERIZED SIMULATION, STRUCTURE AND PROPERTY CORRELATION, POTENTIAL ENERGY, POTASSIUM CHLORIDE, LITHIUM FLUORIDE, FUSED SALTS, MONTECARLO SIMULATIONS

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