借助于分子动力学方法,对单壁碳纳米管的储氢过程进行了模拟.根据得到的管内外H2分子的分布规律,计算了H2分子密度分布曲线,对其结果给出了理论分析和物理解释,提出了单壁碳纳米管储氢的多层吸附机制,定量地计算了碳纳米管储氢量(wt.%).这些为进一步研究单壁碳纳米管储氢问题提供了必要的理论依据.
参考文献
| [1] | George Stan;Milton W. Cole .Hydrogen Adsorption in Nanotubes[J].Journal of Low Temperature Physics,1998(1/2):539-544. |
| [2] | Yang R P .Hydrogen Storage by Alkali-doped Carbon Nanotubes Revisited[J].Carbon,2000,38:623-641. |
| [3] | Seung Mi Lee;Young Hee Lee .Hydrogen storage in single-walled carbon nanotubes[J].Applied physics letters,2000(20):2877-2879. |
| [4] | Y. Ye;C. C. Ahn;C. Wltham;B. Fultz;J. Liu;A. G. Rinzler;D. Colbert;K. A. Smith;R. E. Smalley .Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes[J].Applied physics letters,1999(16):2307-2309. |
| [5] | A. C. Dillon;K. M. Jones;T. A. Bekkedahl;C. H. Kiang;D. S. Bethune;M. J. Heben .STORAGE OF HYDROGEN IN SINGLE-WALLED CARBON NANOTUBES[J].Nature,1997(6623):377-379. |
| [6] | Hu Ying;LIu Cuo-Jie;XU Ying-Nian.Applied Statistical Mechanics[M].北京:化学工业出版社,1998:70-73. |
| [7] | 周健,陆小华,王延儒,时钧.分子动力学模拟苯和萘在超临界二氧化碳中的无限稀释扩散系数[J].高等学校化学学报,2000(05):762-765. |
| [8] | Frenkel Smit.Understanding Molecular Simulation-From Algorithms to Applications[M].Academic Prees,New York,2002:26-35. |
| [9] | Allen M P;Tidesley D J.Computer Simulation of Liquids[M].Oxford:Clarendon Press,1987:110-140. |
| [10] | Maddox M W;Cubbins K E .Molecular Simulation of Fluid Adsorption in Bucky-tubes[J].Langmuir,1995,11:3988-3996. |
| [11] | Shigeo Maruyama;Tatsuto Kimura .Molecular Dynamics Simulation of Hydrogen Storage in Single-walled Carbon Nanotubes[J].ASME Heat Transfer Division,2000,2:405-409. |
| [12] | 程锦荣,闫红,陈宇,张立波,赵力,黄德财,唐瑞华.碳纳米管储氢性能的计算机模拟[J].计算物理,2003(03):255-258. |
| [13] | 天津大学物理化学教研室.物理化学[M].北京:高等教育出版社,1993 |
| [14] | Y. Ye;C. C. Ahn;C. Wltham;B. Fultz;J. Liu;A. G. Rinzler;D. Colbert;K. A. Smith;R. E. Smalley .Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes[J].Applied physics letters,1999(16):2307-2309. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%