单壁碳纳米管吸附甲烷的计算模拟  

Computational Simulation of Methane Adsorption in Single-walled Carbon Nanotube

作　　者：何科荣[1] 朱街禄[1] 

机构地区：[1]江西科技学院土木系,南昌330098

出　　处：《科学技术与工程》2014年第17期6-10,共5页Science Technology and Engineering

基　　金：江西省教育厅基金(GJJ10275)资助

摘　　要：利用巨正则系综Monte Carlo(GCMC)方法模拟甲烷在单壁碳纳米管中的吸附。采用Lennard-Jones(LJ)势能公式计算流体分子之间的势能,分别使用Lennard-Jones(LJ)势能公式和积分法计算流体分子与碳原子之间的势能。模拟中,首先将流体分子与单壁碳纳米管之间势能的两种计算方法进行比较,结果表明由这两种方法计算的势能差别很小;其次模拟了参数分别为(15,15)、(20,20)、(25,25)和(30,30)的单壁碳纳米管的吸附等温线;然后基于有效储存率(usable capacity ratio,UCR)分析了(15,15)、(20,20)、(25,25)和(30,30)的单壁碳纳米管的吸附能力与压强的关系,并分析了单壁碳纳米管的直径对有效储存率的影响,得到了温度为300 K,一定压强下的最佳吸附性能的单壁碳纳米管参数。Methane adsorption in single-walled carbon nanotubc （SWNT） has been simulated by using the grand canonical ensemble Monte Carlo （GCMC） method. Lennard-Jones （L-J） potential is used to represent the fluid-fluid interaction, Lennard-Jones potential and integral method are used to calculation of the potential between fluid molecules and carbon atoms, respectively. In the simulation, firstly, two methods of calculation of potential between fluid molecules and SWNT are compared. The potential calculated by the two methods are almost the same. Secondly, adsorption isotherms of methane in the （15, 15）, （20, 20）, （25, 25） and （30, 30） SWNT are simulated. Thirdly, based on the usable capacity ratio （ UCR）, the relationship between the adsorption per- formance of （15, 15）, （20, 20） （25, 25） and （30, 30） SWNT and the ence of diameter of SWNT on the UCR is analyzed, and the parameters of the performance at 300 K is recommended under certain pressure. pressure is analyzed, then the influ- SWNT which has the best adsorption

关 键 词：巨正则系综Monte CARLO模拟 单壁碳纳米管 吸附 

分 类 号：O414.2[理学—理论物理]