中文摘要：

当在碳 nanotube 内的水的优先的运动正在恳求水纯化时，我们通过碳理解 nanotube (CNT ) 基于膜水运输机制是远非足够的。这里，我们进行了分子的动力学模拟学习在膜的 CNT 的排列怎么通过 CNT 膜影响水运输。这被显示出与 CNT 的排列对膜表面垂直的常规 CNT 膜相比，在膜表面和 CNT 排列之间的接触天使不是 90 的用斜体印刷的 CNT 在膜 ? 桴 ? 潢吗？

英文摘要：

While the preferential movement of water inside carbon nanotube is appealing for water purification, our understanding of the water transport mechanism through carbon nanotube （CNT）-based membrane is far from adequate. Here we conducted molecular dynamics simulations to study how the alignment of the CNTs in the membrane affects the water transport through the CNT membrane. It was shown that compared to the conventional CNT membrane where the alignment of CNTs was vertical to membrane surface, the ＂italicized CNT membrane＂ in which the contact angel between membrane surface and the CNT alignment is not 90° offered a higher transmembrane flux of water. The expanded exposure of more carbon atoms to water molecules reduced the energy barrier near the entrance of this italicized CNT membrane, compared to the vertical one. For water flows through the italicized CNT membrane, the Lennard-Jones interaction between water and nanotube as function of central path of the CNT changes from ＂U＂ to ＂V＂ pattern, which significantly lowers energy barrier for filling water into the CNT, favoring the water transport inside carbon nanotube. Above simulation indicates new opportunities for applying CNT in water purification or related fields in which water transport matters.