LiF-KF熔盐溶液局部结构的计算机模拟研究

本文用Monte Carlo法对同离子系LiF-KF熔盐溶液的局部结构进行了计算机模拟。介绍了计算方法和模型。计算了LiF,KF及LiF-KF混合前后正-正离子,正-负离子,负-负离子间位能变化,各类离子的近邻离子排布规律,以及各种形式离子团的组成比例。本文还讨论了在熔盐瞬时结构中存在的静电场的微区涨落。

COMPUTERIZED SIMULATION OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD

The structure and behaviour of LiF-KF solution,as a typical 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 be- tween Li^+ and F^- ions will significantly narrow after mixing of molten LiF and KF.This is very similar to the lean-on-one-side effect in molten LiF-KCl solution.The calculated 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 be- tween anions.

高钾电解质体系下阳极品质和锂钾含量对炭渣量的影响

长期跟踪了某电解铝企业电解槽的运行过热度、不同炭阳极运行期间的炭渣量和电解质中含碳量,开展了电解质组分调整试验,跟踪分析了炭渣量和运行过热度随锂钾含量变化的过程。结果表明,高品质阳极能够明显降低炭渣量和电解质中的含碳量。电解运行过热度偏低,炭渣量偏高可能是高钾低锂电解质体系的特征,降低电解质中钾含量、适当提高锂含量,能够提高电解运行过热度,降低炭渣量。阳极质量、电解质中锂钾含量、运行过热度、阳极覆盖料中的含碳量都是影响电解过程中炭渣产生量的重要因素。