离子
扩散
离子键合
化学
氢键
分子
分子动力学
化学物理
碳纳米管
分析化学(期刊)
无机化学
计算化学
材料科学
热力学
纳米技术
有机化学
物理
作者
Xiang Gao,Tianshou Zhao,Zhi Gang Li
摘要
In this work, we investigate the ion effects on the diffusion of water in carbon nanotubes through molecular dynamics simulations. The diffusion coefficient of water molecules Dw in the presence of cations (Na+ and K+) and anions (F−, Cl−, and Br−) are calculated by changing the ion concentration. The dependence of Dw on the ion concentration is found highly nonlinear and distinct for different ions. For positively charged systems, as the ion concentration is varied, Dw assumes a maximum under the competition between the number and orientation changes of free OH bonds and the effects of ionic hydration. For negatively charged systems, however, Dw decreases monotonously with increasing ion concentration for F−. For Cl− and Br−, Dw reaches the minima at certain ion concentrations and then gently increases. The different behaviors of Dw in the presence of different anions are caused by the stability change of water hydrogen bonds due to ionic hydration.
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