碳纳米管中储氢特征的分子动力学研究

Molecular Dynamics Study on Hydrogen Storage Characteristics in Carbon Nanotubes

前期采用巨正则分子动力学方法对碳纳米管储氢进行模拟计算,得到了较理想的重量储氢量。但对碳纳米管内的储氢位形没有直观的认识。本文通过模拟计算,得到了不同管径的碳纳米管在不同温度、压强下的储氢位形图,从而直观的展示了碳纳米管的储氢特征。为研究碳纳米管储氢机理并提高重量储氢量提供参考。

Adopted grand canonical Molecular dynamics method simulate the hydrogen storage in carbon nanotubes, the desired hydrogen storage weight capacity was obtained, but hydrogen storage configuration in carbon nanotubes was not fully understood. Through simulation, this paper presented the hydrogen storage configuration graph of the different diameters carbon nanotubes, the visual display of the hydrogen storage characteristics of carbon nanotubes, which provided further study on the mechanism of nanotube hydrogen storage and the hydrogen storage weight capacity.