Abstract: The adsorption of hydrogen in square and triangular single-walled carbon nanotube arrays was studied with grand canonical ensemble Monte Carlo method. The adsorption isotherm was simulated at 77 K, 133 K and 298 K, and the ability of hydrogen adsorption storage in two different structural SWNTA was compared. The reason for the difference in adsorption ability of the two SWNTA was analyzed according to potential field distribution, and the potential field distribution of different tube diameters and different inter-tube spacings and the effect of potential field distribution on adsorption ability were discussed.The inter-tube spacing is the key factor inducing the difference of potential field distribution and adsorption ability of different structural nanotube arrays.

摘要： 用巨正则系综蒙特卡罗（GCMC）的方法进行了氢气在两种不同结构单壁碳纳米管束（正四边形和正三边形）中吸附的研究，模拟了三种不同温度下（77 K、133 K及298 K）的吸附等温线，对两种不同结构单壁碳纳米管束吸附储氢性能进行了对比.从势能场分布的角度分析了这两种不同结构碳纳米管束产生吸附性能差异的原因，讨论了不同管径和不同管间距的势能场分布以及对吸附性能的影响.分析认为：管间距的大小是产生势能场分布差异的主要原因，也是导致不同结构碳纳米管束吸附性能差异的主要因素.