单壁碳纳米管储氢行为的模拟计算研究

利用碳纳米管储氢已经成为了纳米科技领域中的一项研究热点.为了认识碳纳米管的动态储氢过程,本文借助于分子动力学方法,对单壁碳纳米管的储氢行为进行了模拟计算,其结果生动逼真,并得出了储氢的如下结论:被吸附的氢分子主要出现在管内和管外的边缘附近;管内氢分子的分布出现分层现象,且管径越小,则靠近管壁的氢分子分层现象越明显;在管内外靠近管壁处的氢分子与管壁有一定的空隙.这为进一步研究碳纳米管的储氢机理和储氢容量等问题提供了必要的依据.

Computer Simulation of Hydrogen Storage in Single-walled Carbon Nanotubes

Using carbon nanotubes to store hydrogen has been a hotspot in the field of nanotechnology. In order to investigate the process of carbon nanotubes storing hydrogen dynamically, this paper simulated the performance of hydrogen storage in single-walled carbon nanotubes by means of molecular dynamics and got some conclusions from dramatic images. The adsorbed hydrogen molecules appear at the edges of inside and outside the tube wall, presenting layered phenomenon. The smaller the diameter of the tube , the more obvious layered phenomenon, and there is a certain gap between the tube wall and hydrogen molecules which are near the tube wall. It provides an essential theoretical evidence for studying mechanism and capacity of hydrogen storage further.