摘要
应用分子动力学方法(MD)对单壁碳纳米管(SWCNT)储氢的物理吸附过程进行模拟。系统地研究了单壁碳纳米管的物理吸附储氢量与管径、温度、压力之间的关系。作出典型管径碳纳米管的吸附等温线。实现了分子动力学方法在巨正则系综(GCE)中的应用。
The process of hydrogen physisorption in single walled carbon nanotubes can be simulated with molecular dynamic method. The relationships between hydrogen storage capacity of SWCNT and tempera- ture, pressure, SWCNT＇ s diameter are studied systemically, the adsorption isotherms in carbon nano- tubes of typical diameter can be worked out, which can be used in Grand canonical ensemble.
出处
《合肥师范学院学报》
2010年第3期36-38,共3页
Journal of Hefei Normal University
关键词
分子动力学方法
碳纳米管储氢
巨正则系综
molecular dynamic method
hydrogen storage in carbon nanotube
grand canonical ensemble
