摘要
本文用 Monte Carlo法对同离子系LiF-KF熔盐溶液的结构和性质进行了计算机模拟.对各离子间的偏径向分布函数和混合热、位能分布等的计算表明,LiF与KF熔盐混合后,Li^+,F^-离子间平均距离减少,与互易盐系LiF-KCl溶液的模拟结果相似.混合热的计算结果与实测值相当接近。混合热产生的原因:正离子间排斥能减少;正负离子间吸引能减少;负离子间排斥能减少。
The structure and behaviour of LiF-KF solution, as atypical common-anion system, has been simulated by Monte Carlo method. The calculation of partial radial distribution function of ions, heat of mixing and potential energy distribution shows that the average distance between Li^+ and F^- ions will significantly narrow after molten LiF and KF mix up. This is very similar to the lean-on-one-side effect in moten LiF-KCl solution. The calcu1ated heat of mixing is in fair agreement with the measured one. The dominant source of the energy of mixing may be that the decrease of the repulsion energy between cations, the decrease of the attraction energy between cations and anions, and the decrease of the repulsion energy between anions.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1991年第5期B364-B367,共4页
Acta Metallurgica Sinica
基金
国家自然科学基金资助项目
关键词
熔盐
溶液
热力学
计算机
模拟
molten salt
Monte Carlo method
computerized simulation
thermodynamic property
