Ren Gan, Shi Rui, Wang Yanting
State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences , 55 East Zhongguancun Road, P.O. Box 2735, Beijing, 100190 China.
J Phys Chem B. 2014 Apr 24;118(16):4404-11. doi: 10.1021/jp4118387. Epub 2014 Apr 14.
In the absence of an external electric field, it has already been known that ion clusters are formed instantaneously in moderately concentrated ionic solutions. In this work, we use molecular dynamics (MD) simulations to investigate the changes of structural, dynamic, and transport properties in a sodium chloride solution under an external electric field from the ion cluster perspective. Our MD simulation results indicate that, with a strong external electric field E (≥0.1 V/nm) applied, ion clusters become smaller and less net charged, and the structures and dynamics as well as transport properties of the ion solution become anisotropic. The influence of the cluster structure and shell structure to transport properties was analyzed and the Einstein relation was found invalid in this system.
在没有外部电场的情况下，人们已经知道在中等浓度的离子溶液中会瞬间形成离子簇。在这项工作中，我们使用分子动力学（MD）模拟从离子簇的角度研究外部电场作用下氯化钠溶液中结构、动力学和传输性质的变化。我们的MD模拟结果表明，当施加强外部电场E（≥0.1 V/nm）时，离子簇变得更小且净电荷更少，离子溶液的结构、动力学以及传输性质变得各向异性。分析了簇结构和壳层结构对传输性质的影响，并发现爱因斯坦关系在该系统中无效。
