电场作用下CaCl_(2)-NaCl熔盐扩散和黏度的分子模拟研究  

Molecular simulation of diffusion and viscosity of CaCl_(2)-NaCl molten salts under the electric field

作　　者：格根塔娜 崔柳 周乐平[1] 杜小泽[1] Gegentana;CUI Liu;ZHOU Leping;DU Xiaoze(Key Laboratory of Power Station Energy Transfer Conversion and System of Ministry of Education,School of Energy,Power and Mechanical Engineering,North China Electric Power University,Beijing 102206,China)

机构地区：[1]华北电力大学能源动力与机械工程学院暨电站能量传递转化与系统教育部重点实验室,北京102206

出　　处：《热科学与技术》2024年第5期449-455,共7页Journal of Thermal Science and Technology

基　　金：国家自然科学基金资助项目(51876058);国家自然科学基金资助项目(52376053)

摘　　要：CaCl_(2)-NaCl熔盐是较为广泛使用的电解质之一。在金属和合金制备以及电池应用中所处的环境均存在电场。为了更贴近实际应用过程中CaCl_(2)-NaCl熔盐体系的状态,基于深度势能分子动力学模拟方法,利用训练第一性原理分子动力学模拟数据得到的深度势能,模拟分析了电场强度对CaCl_(2)-NaCl二元熔盐体系扩散和黏度的影响。结果表明:在平行于电场的方向上,电场对体系的影响较为剧烈;电场强度大于0.125 V/nm时,平行于电场方向的均方位移呈现明显的非线性变化趋势;电场强度增加,平行于电场方向的扩散系数呈现指数型增加,黏度则呈现指数型减小的趋势。CaCl_(2)-NaCl molten salt is one of the widely used electrolytes,and there is an electric field when it is used for metals and alloys production and battery applications.In order to more closely match the state of the CaCl_(2)-NaCl molten salt system during practical applications,the effect of electric field intensity on the diffusion and viscosity of the CaCl_(2)-NaCl binary molten salt system was simulated and analyzed based on the deep potential molecular dynamics simulation method,using the deep potential obtained from the training of the first principle molecular dynamics simulation data.The results show that the effect of electric field on the system is more severe in the direction parallel to the electric field.When the electric field intensity is greater than 0.125V/nm,the mean-square displacement parallel to the direction of the electric field exhibits an obvious nonlinear trend.When the intensity of the electric field is increased,the diffusion coefficient parallel to the direction of the electric field exhibits an exponential increase and the viscosity exhibits an exponential decrease trend.

关 键 词：氯化物熔盐 深度势能分子动力学 外加电场 输运性质 

分 类 号：TK124[动力工程及工程热物理—工程热物理]