棱形石墨烯纳米孔道内离子传输性能的分子动力学模拟

纳米通道的尺寸、结构和表面化学对其内部溶液的分布结构和输运性质有着重大影响.本文研究了一种全新的菱形石墨烯纳米通道.这种理想的通道与最近被广泛研究的金属有机框架材料(MOF)的内部结构类似，有着与传统的碳纳米管截然不同的内部结构.本文使用分子动力学模拟的方法研究在不同尺寸的菱形石墨烯纳米通道内的KCl溶液的性质，并将其与同尺寸的单壁碳纳米管进行了比较.研究结果表明在小孔道内(<20?)其内部的溶液结构呈现若干个密度极高的聚集区域，即出现了结晶化的趋势．这一研究结果，将为MOF的结构设计提供思路，从而有望实现类似于生物离子通道的高选择性和高传输能力.

Molecular dynamics simulation of ion transport properties in prismatic graphene nanopores

The dimension, structure and surface chemistry of nanochannels have great impact on the distribution structure and transport properties of the confined solutions. In this paper, a graphene prismatic nanochannel is proposed and investigated. This idealized channel is similar to the nanoporous structure of metal-organic framework material (MOF), which has been widely studied recently, and has a completely different internal structure from the conventional carbon nanotubes. In this paper, the properties of KCl solution inside graphene prismatic nanochannel with different sizes are studied by molecular dynamics simulation, and then are compared with single-walled carbon nanotubes with the similar size. The results show that there are several high density areas inside the small channel (< 20 Ang.), which is a tendency of crystallization. The results of this study will promote the structural design of MOF and the desire to achieve the nanochannel with high selectivity and high transport rate similar to biological ion channels.