论文标题
限制在多重连接的碳纳米管中的水分子的平衡结构：一项分子动力学研究
Equilibrium structures of water molecules confined within a multiply connected carbon nanotube: a molecular dynamics study
论文作者
论文摘要
碳纳米管（CNT）内的水限制一直是实验和理论兴趣中最令人兴奋的主题之一。然而，以前的大多数研究都考虑了具有简单圆柱形状的CNT结构。在本文中，我们报告了一项经典的分子动力学研究，该研究对限制在包含两个y界面的多重连接的碳纳米管（MCCNT）中的水分子的平衡结构排列。我们根据水分子的密度和每个水分子的氢键的平均数量来研究MCCNT中水分子的结构排列。我们的结果表明，H2O分子的结构重排发生在Y结构之前的几个埃埃斯特罗姆，而不仅仅是在CNT连接本身。这种现象之所以出现，是因为在两个不同的氢键结构相互关联的区域中，很难匹配氢键的边界条件。
Water confinement inside a carbon nanotube (CNT) has been one of the most exciting subjects of both experimental and theoretical interest. Most of the previous studies, however, considered CNT structures with simple cylindrical shapes. In this paper, we report a classical molecular dynamics study of the equilibrium structural arrangement of water molecules confined in a multiply connected carbon nanotube (MCCNT) containing two Y-junctions. We investigate the structural arrangement of the water molecules in the MCCNT in terms of the density of water molecules and the average number of hydrogen bonds per water molecule. Our results show that the structural rearrangement of the H2O molecules takes place several angstroms ahead of the Y-junction, rather than only at the CNT junction itself. This phenomenon arises because it is difficult to match the boundary condition for hydrogen bonding in the region where two different hydrogen-bonded structures are interconnected with each other.
