ABSTRACT This work aims at investigating the effect of surface charge sign on static and dynamic properties of aqueous solutions confined in the charged nanochannel. Molecular dynamics simulations of two confinement systems have been performed, in which the nanochannel walls were modelled as the structureless walls with the uniform continuous distribution of surface charge. It is found that the sign of surface charge has a noticeable impact on the aqueous solution in a region close to the wall. The aqueous solution is more strongly layered and less translational and rotational diffusive in the positively charged nanochannel. But, the water molecules are more preferably oriented in the negatively charged nanochannel. The results have been consistently explained by microscopically analysing the forces acting atoms of water molecules and counter-ions, and the contributions into the torque acting on the water molecule.

中文翻译：

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带电纳米通道中水溶液的分子动力学模拟：表面电荷的不对称效应

摘要 这项工作旨在研究表面电荷符号对限制在带电纳米通道中的水溶液的静态和动态特性的影响。已经进行了两种限制系统的分子动力学模拟，其中纳米通道壁被建模为具有表面电荷均匀连续分布的无结构壁。发现表面电荷的符号对靠近壁的区域的水溶液具有显着影响。水溶液在带正电的纳米通道中具有更强的分层性和更少的平移和旋转扩散。但是，水分子更优选地在带负电的纳米通道中定向。通过显微分析作用于水分子和反离子原子的力，结果一致地得到解释，