A new lattice Monte Carlo simulation for dielectric saturation in ion-containing liquids
A new lattice Monte Carlo simulation for dielectric saturation in ion-containing liquids
复制标题
含离子液体介电饱和的新晶格蒙特卡罗模拟
DOI：
10.1039/c5sm00336a
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发表时间：
2015-01-01
期刊：
影响因子：
3.4
通讯作者：
Nakamura, Issei
中科院分区：
文献类型：
--
作者：
Duan, Xiaozheng;Nakamura, Issei
我们开发了一种新的，快速的方法晶格蒙特卡罗模拟含离子的液体，占外部静电场下的溶剂偶极子重组的影响。我们的结果是在合理的协议与分析解决方案的介电连续理论的布斯单离子，离子对，和离子交联。我们还说明了纳米尺度上的相似和不同的电荷的介电函数之间的巨大差距。我们的模拟合理化的实验数据的依赖性的水的体介电值离子浓度的饱和偶极子附近的离子。
We develop a new, rapid method for the lattice Monte Carlo simulation of ion-containing liquids that accounts for the effects of the reorganization of solvent dipoles under external electrostatic fields. Our results are in reasonable agreement with the analytical solutions to the dielectric continuum theory of Booth for single ions, ion pairs, and ionic cross-links. We also illustrate the substantial disparity between the dielectric functions for like and unlike charges on the nanometer scale. Our simulation rationalizes the experimental data for the dependence of the bulk dielectric value of water on ion concentrations in terms of saturated dipoles near ions.