电场作用下CaCl2-NaCl熔盐扩散和粘度的分子模拟研究

Molecular simulation of diffusion and viscosity of CaCl2-NaCl molten salts under the electric field

中文关键词: 氯化物熔盐  深度势能分子动力学  外加电场  输运性质

中文摘要:

      CaCl2-NaCl熔盐是较为广泛使用的电解质之一，它在金属和合金制备以及电池应用中所处环境均存在电场。为了更贴近实际应用过程中CaCl2-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CaCl2-NaCl二元熔盐体系扩散和粘度的影响。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0.125V/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，粘度则呈现指数型减小的趋势。

英文摘要:

      CaCl2-NaCl molten salt is one of the more widely used electrolytes, which has an electric field in the environment in which metals and alloys are prepared and battery applications. In order to more closely match the state of the CaCl2-NaCl molten salt system during practical applications, the effect of electric field in-tensity on the diffusion and viscosity of the CaCl2-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 0.125 V/nm, the mean-square displacement parallel to the direction of the electric field exhibits an obvious nonlinear trend; the diffusion coefficient parallel to the direction of the electric field exhibits an exponential increase when the intensity of the electric field is increased and the viscosity exhibits an exponential decrease trend.