【摘 要】
：
本文通过Buckingham势模型进行分子动力学模拟研究电场和分子比CR(NaF/AlF3)对NaF-AlF3熔盐结构和传输特性的影响.当CR≥2.6,NaF-AlF3熔盐中主要团簇是[AlF6]3-,其次是[AlF5]
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
本文通过Buckingham势模型进行分子动力学模拟研究电场和分子比CR(NaF/AlF3)对NaF-AlF3熔盐结构和传输特性的影响.当CR≥2.6,NaF-AlF3熔盐中主要团簇是[AlF6]3-,其次是[AlF5]2-,当CR≤2.4,[AlF5]2-是主要团簇,高达40％.在NaF-AlF3熔盐系统中,随着CR的增加,Fb的比例略微下降,Ff比例明显上升.Al-F键由于F-2p和Al-3s(3p)轨道的杂化而同时拥有离子和部分共价特征,而Na-F和F-F键主要体现离子特征.离子扩散能力的次序为Na+>F->Al3+.添加更多的NaF会打破一些结构网络中的F原子桥梁,并减少NaF-AlF3熔盐体系的聚合度,粘度降低,离子导电率增加.电场对熔盐结构特性的影响不大,而深刻影响着熔盐的传输性质.CR(NaF/AlF3)的变化能够显著影响熔盐结构和传输性质.
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