【作者】 顾冲； 高光华； 于养信；

【Author】 Gu Chong, Gao Guanghua~*, Yu Yangxin(Department of Chemical Engineering, Tsinghua University, Beijing 100084)

【机构】 清华大学化学工程系；

【摘要】 本文应用密度泛函理论研究纯流体氢气在单壁碳纳米管内吸附过程,采用硬球状态方程改进的基本测量理论表征硬球的斥力作用,离子吸引项的贡献则用微扰理论描述。在温度为300k,氢气本体对比密度范围为0.2～0.7条件下,计算了三种不同尺寸的碳纳米管氢气吸附的密度分布,其密度泛函计算结果与计算机分子模拟数据完全一致。更多还原

【Abstract】 In this work, the adsorption of hydrogen in carbon nanotube are investigated by means of density functional theory. The modified fundamental measure theory using hard-sphere equation of state is applied to represent hard-sphere repulsive interaction, and pertur bation theory is used to build the attractive contribution. The density profiles in three sizes of tubes at 300 K and reduced bulk density from 0.2 to 0.7 for pure hydrogen are obtained. The theoretical calculations are in good agreement with the molecular simulation results.更多还原