Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (4): 479-485.

Original Articles

### 单壁碳纳米管中甲烷吸附的分子模拟

1. 北京化工大学化学工程学院
• 出版日期:2001-04-15 发布日期:2001-04-15

### Molecular simulation on adsorption of methane in single wall carbon nanotubes

Zhang Xianren;Wang Wenchuan;Qu Yixin

• Online:2001-04-15 Published:2001-04-15

By using grand canonical ensemble Monte Carlo method, machanism for the adsorption of methane in single wall carbon nanotubes(SWNTs) at 74.05 K has been investigated. It is found that the adsorption of methane in smaller SWNTs, whose diameters are 1.22nm and 1.632nm, exhibits "pore filling" behavior. In contrast, for the SWNTs of diameter larger than 2.04nm, capillary condesation takes place. Simulation shows that the required condition for the capillary condensation is that two layers of molecules can be accommodated in SWNTs. In addition, a relationship between the quantity of methane adsorbed and the diameter of SWNT for the capillary condensation is developed. A comparison of the isotherms for the SWNT diameters of 2. 04 nm and 4.077nm at ambient temperature, T=300 K, indicates that proper adsorption pressure range is 5.0～6.0 MPa. In this case, the weight fraction of adsorbate is about 16%～19%.

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