有限长碳纳米管中的分子输运

引用本文: 吕勇军, 陈民. 有限长碳纳米管中的分子输运[J]. 物理化学学报, 2012, 28(05): 1070-1076. doi: 10.3866/PKU.WHXB201202213 shu

Citation: LÜ Yong-Jun, CHEN Min. Molecular Transport through Finite-Length Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, 2012, 28(05): 1070-1076. doi: 10.3866/PKU.WHXB201202213 shu

有限长碳纳米管中的分子输运

吕勇军 ^1, ,
陈民 ^2,

基金项目:
国家自然科学基金(51076078, 51171027)资助项目 (51076078, 51171027)

摘要: 采用非平衡分子动力学方法研究了有限长度、开口单壁碳纳米管中氦分子的输运过程. 结果表明氦分子在小管径碳纳米管中主要以超扩散方式运动. 当碳纳米管直径大于某一阈值时发生从超扩散向弹道输运方式的转变, 而随着管径的继续增大, 分子输运重新以超扩散的方式进行. 这种转变与纳米管端口效应有密切的联系. 当碳纳米管内部分子通过弹道方式高速运动时, 这种运动在端口处由于端部势垒的影响而被抑制, 造成端部阻塞现象, 其本质是受端部势垒和碳纳米管管径共同影响的结果.

关键词:

English

Molecular Transport through Finite-Length Carbon Nanotubes

LÜ Yong-Jun ^1, ,
CHEN Min ^2,

1.
1. School of Physics, Beijing Institute of Technology, Beijing 100081, P. R. China;
2. Department of Engineering Mechanics, Tsinghua University, Beijing 100084, P. R. China
Received Date: 21 December 2011
Available Online: 26 April 2012
Fund Project:
国家自然科学基金(51076078, 51171027)资助项目

Abstract: The transport of helium molecules in open and finite-length single-walled carbon nanotubes was studied using non-equilibrium molecular dynamics simulations. We observed that helium molecules were transported through nanotubes with the high mobility characterized by superdiffusion. A transition from superdiffusion to near-ballistic motion occurs when the diameter is larger than a threshold value, and then the transport is again dominated by the superdiffusion. This change is closely related to nanotube ends. Simulations show that molecules are transported rapidly in the nanotubes via ballistic motion, which, however, is dispersed by the potential barrier at the ends of the nanotubes. This blocking effect is jointly determined by the potential barrier and the nanotube diameter.

Key words:

Molecular transport
/ Single-walled carbon nanotube
/ Nonequilibriun molecular dynamics simulation

1. [1]
  (1) Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A.; Kiang, C. H.;Bethune, D. S.; Heben, M. J. Nature 1997, 386, 377. (1) Dillon, A. C.; Jones, K. M.; Bekkedahl, T. A.; Kiang, C. H.;Bethune, D. S.; Heben, M. J. Nature 1997, 386, 377.
2. [2]
  (2) Simonyan, V. V.; Johnson, J. K. J. Alloy. Compd. 2002,330-332, 659.(2) Simonyan, V. V.; Johnson, J. K. J. Alloy. Compd. 2002,330-332, 659.
3. [3]
  (3) Hilder, T. A.; Hill, J. M. Small 2009, 5, 300. (3) Hilder, T. A.; Hill, J. M. Small 2009, 5, 300.
4. [4]
  (4) Bianco, A.; Kostarelos, K.; Prato, M. Curr. Opin. Chem. Biol.2005, 9, 674. (4) Bianco, A.; Kostarelos, K.; Prato, M. Curr. Opin. Chem. Biol.2005, 9, 674.
5. [5]
  (5) Ghosh, S.; Sood, A. K.; Kumar, N. Science 2003, 299, 1042. (5) Ghosh, S.; Sood, A. K.; Kumar, N. Science 2003, 299, 1042.
6. [6]
  (6) Cheng,Y.W.;Yang, Z.;Wei, H.;Wang,Y.Y.;Wei, L. M.; Zhang,Y. F. Acta Phys. -Chim. Sin. 2010, 26, 3127. [程应武, 杨志,魏浩, 王艳艳, 魏良明, 张亚非. 物理化学学报, 2010, 26,3127.](6) Cheng,Y.W.;Yang, Z.;Wei, H.;Wang,Y.Y.;Wei, L. M.; Zhang,Y. F. Acta Phys. -Chim. Sin. 2010, 26, 3127. [程应武, 杨志,魏浩, 王艳艳, 魏良明, 张亚非. 物理化学学报, 2010, 26,3127.]
7. [7]
  (7) Srivastava, A.; Srivastava, O. N.; Talapatra, S.; Vajtai, R.;Ajayan, P. M. Nat. Mater. 2004, 3, 610. (7) Srivastava, A.; Srivastava, O. N.; Talapatra, S.; Vajtai, R.;Ajayan, P. M. Nat. Mater. 2004, 3, 610.
8. [8]
  (8) Sun, L.; Crooks, R. M. J. Am. Chem. Soc. 2000, 122, 12340. (8) Sun, L.; Crooks, R. M. J. Am. Chem. Soc. 2000, 122, 12340.
9. [9]
  (9) Wen, X. N.; Zhang, J.; Gu,W. X.; Jin, H. H.; Li, H. B.; Li, Q.W.Acta Phys. -Chim. Sin. 2010, 26, 2757. [温晓南, 张静, 顾文秀, 金赫华, 李红波, 李清文. 物理化学学报, 2010, 26, 2757.](9) Wen, X. N.; Zhang, J.; Gu,W. X.; Jin, H. H.; Li, H. B.; Li, Q.W.Acta Phys. -Chim. Sin. 2010, 26, 2757. [温晓南, 张静, 顾文秀, 金赫华, 李红波, 李清文. 物理化学学报, 2010, 26, 2757.]
10. [10]
  (10) Skoulidas, A. I.; Ackerman, D. M.; Johnson, J. K.; Sholl, D. S.Phys. Rev. Lett. 2002, 89, 185901. (10) Skoulidas, A. I.; Ackerman, D. M.; Johnson, J. K.; Sholl, D. S.Phys. Rev. Lett. 2002, 89, 185901.
11. [11]
  (11) Chen, H. B.; Sholl, D. S. J. Am. Chem. Soc. 2004, 126, 7778. (11) Chen, H. B.; Sholl, D. S. J. Am. Chem. Soc. 2004, 126, 7778.
12. [12]
  (12) Arora, G.; Sandler, S. I. J. Chem. Phys. 2006, 124, 084702. (12) Arora, G.; Sandler, S. I. J. Chem. Phys. 2006, 124, 084702.
13. [13]
  (13) Tuzun, R. E.; Noid, D.W.; Sumpter, B. G.; Merkle, R. C.Nanotechnology 1996, 7, 241. (13) Tuzun, R. E.; Noid, D.W.; Sumpter, B. G.; Merkle, R. C.Nanotechnology 1996, 7, 241.
14. [14]
  (14) Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature 2001, 414,188. (14) Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature 2001, 414,188.
15. [15]
  (15) Della , C.; Hummer, G. Phys. Rev. Lett. 2006, 97, 245901. (15) Della , C.; Hummer, G. Phys. Rev. Lett. 2006, 97, 245901.
16. [16]
  (16) Cambré, S.; Schoeters, B.; Luyckx, S.; ovaerts, E.;Wenseleers,W. Phys. Rev. Lett. 2010, 104, 207401. (16) Cambré, S.; Schoeters, B.; Luyckx, S.; ovaerts, E.;Wenseleers,W. Phys. Rev. Lett. 2010, 104, 207401.
17. [17]
  (17) Skoulidas, A. I.; Sholl, D. S.; Johnson, J. K. J. Chem. Phys.2006, 124, 054708. (17) Skoulidas, A. I.; Sholl, D. S.; Johnson, J. K. J. Chem. Phys.2006, 124, 054708.
18. [18]
  (18) Holt, J. K.; Park, H. G.;Wang, Y.; Stadermann, M.; Artyukhin,A. B.; Gri ropoulos, C. P.; Noy, A.; Bakajin, O. Science 2006,312, 1034. (18) Holt, J. K.; Park, H. G.;Wang, Y.; Stadermann, M.; Artyukhin,A. B.; Gri ropoulos, C. P.; Noy, A.; Bakajin, O. Science 2006,312, 1034.
19. [19]
  (19) Le as, S. B.; Giro, R.; Galvao, D. S. Chem. Phys. Lett. 2004,386, 425. (19) Le as, S. B.; Giro, R.; Galvao, D. S. Chem. Phys. Lett. 2004,386, 425.
20. [20]
  (20) Collins, P. G.; Bradley, K.; Ishigami, M.; Zettl, A. Science 2000,287, 1801. (20) Collins, P. G.; Bradley, K.; Ishigami, M.; Zettl, A. Science 2000,287, 1801.
21. [21]
  (21) Baei, M. T.; Soltani, A. Z.; Moradi, A. V.; Moghimi, M.Monatsh. Chem. 2011, 142, 573. (21) Baei, M. T.; Soltani, A. Z.; Moradi, A. V.; Moghimi, M.Monatsh. Chem. 2011, 142, 573.
22. [22]
  (22) Babu, J. S.; Sathian, S. P. J. Appl. Phys. 2011, 134, 194509.(22) Babu, J. S.; Sathian, S. P. J. Appl. Phys. 2011, 134, 194509.
23. [23]
  (23) Majumder, S. R.; Choudhury, N.; Ghosh, S. K. J. Chem. Phys.2007, 127, 054706. (23) Majumder, S. R.; Choudhury, N.; Ghosh, S. K. J. Chem. Phys.2007, 127, 054706.
24. [24]
  (24) Lee, J.; Aluru, N. R. Appl. Phys. Lett. 2010, 96, 133108. (24) Lee, J.; Aluru, N. R. Appl. Phys. Lett. 2010, 96, 133108.
25. [25]
  (25) Chan, Y.; Hill, J. M. J. Membr. Sci. 2011, 372, 57. (25) Chan, Y.; Hill, J. M. J. Membr. Sci. 2011, 372, 57.
26. [26]
  (26) Hahn, K.; Kärger, J.; Kukla, V. Phys. Rev. Lett. 1996, 76, 2762. (26) Hahn, K.; Kärger, J.; Kukla, V. Phys. Rev. Lett. 1996, 76, 2762.
27. [27]
  (27) Lin, B.; Meron, M.; Cui, B.; Rice, S. A.; Diamant, H. Phys. Rev. Lett. 2005, 94, 216001. (27) Lin, B.; Meron, M.; Cui, B.; Rice, S. A.; Diamant, H. Phys. Rev. Lett. 2005, 94, 216001.
28. [28]
  (28) Chen, Q.; Moore, J. D.; Liu, Y.; Roussel, T. J.;Wang, Q.;Wu,T.; Gubbins, K. E. J. Chem. Phys. 2010, 133, 094501. (28) Chen, Q.; Moore, J. D.; Liu, Y.; Roussel, T. J.;Wang, Q.;Wu,T.; Gubbins, K. E. J. Chem. Phys. 2010, 133, 094501.
29. [29]
  (29) Lee, K. H.; Sinnott, S. B. Int. J. Multiscale Com. 2005, 3, 379. (29) Lee, K. H.; Sinnott, S. B. Int. J. Multiscale Com. 2005, 3, 379.
30. [30]
  (30) Ott, T.; Bonitz, M.; Donko, Z.; Hartmann, P. Phys. Rev. E 2008,78, 026409. (30) Ott, T.; Bonitz, M.; Donko, Z.; Hartmann, P. Phys. Rev. E 2008,78, 026409.
31. [31]
  (31) Siegle, P.; ychuk, I.; Hanggi, P. Phys. Rev. Lett. 2010, 105,100602. (31) Siegle, P.; ychuk, I.; Hanggi, P. Phys. Rev. Lett. 2010, 105,100602.
32. [32]
  (32) Bhide, S. Y.; Yashonath, S. J. Am. Chem. Soc. 2003, 125, 7425. (32) Bhide, S. Y.; Yashonath, S. J. Am. Chem. Soc. 2003, 125, 7425.
33. [33]
  (33) Lee, K. H.; Sinnott, S. B. J. Phys. Chem. B 2004, 108, 9861. (33) Lee, K. H.; Sinnott, S. B. J. Phys. Chem. B 2004, 108, 9861.
34. [34]
  (34) Heffelfinger, G. S.; van Swol, F. J. Chem. Phys. 1994, 100, 7548. (34) Heffelfinger, G. S.; van Swol, F. J. Chem. Phys. 1994, 100, 7548.
35. [35]
  (35) Cannon, J.; Hess, O. Microfluid Nanofluid 2010, 8, 21. (35) Cannon, J.; Hess, O. Microfluid Nanofluid 2010, 8, 21.
36. [36]
  (36) Evans, D. J.; Holian, B. L. J. Chem. Phys. 1985, 83, 4069. (36) Evans, D. J.; Holian, B. L. J. Chem. Phys. 1985, 83, 4069.
37. [37]
  (37) Hanasaki, I.; Nakatani, A.; Kitagawa, H. Sci. Tech. Adv. Mater.2004, 5, 107. (37) Hanasaki, I.; Nakatani, A.; Kitagawa, H. Sci. Tech. Adv. Mater.2004, 5, 107.
38. [38]
  (38) Jakobtorweihen, S.; Keil, F. J.; Smit, B. J. Phys. Chem. B 2006,110, 16332. (38) Jakobtorweihen, S.; Keil, F. J.; Smit, B. J. Phys. Chem. B 2006,110, 16332.
39. [39]
  (39) Tersoff, J. Phys. Rev. Lett. 1986, 56, 632. (39) Tersoff, J. Phys. Rev. Lett. 1986, 56, 632.
40. [40]
  (40) Tersoff, J. Phys. Rev. B 1988, 37, 6991. (40) Tersoff, J. Phys. Rev. B 1988, 37, 6991.
41. [41]
  (41) Brenner, D.W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.;Ni, B.; Sinnott, S. B. J. Phys.: Condes. Matter 2002, 14, 783. (41) Brenner, D.W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.;Ni, B.; Sinnott, S. B. J. Phys.: Condes. Matter 2002, 14, 783.
42. [42]
  (42) Allen, M. P.; Tidesley, D. J. Computer Simulation of Liquids;Clarendon Press: Oxford, 1989. (42) Allen, M. P.; Tidesley, D. J. Computer Simulation of Liquids;Clarendon Press: Oxford, 1989.
43. [43]
  (43) Lü, Y. J.; Chen, M. Nanotechnology 2008, 19, 215707. (43) Lü, Y. J.; Chen, M. Nanotechnology 2008, 19, 215707.
44. [44]
  (44) Fois, E.; Gamba, A.; Tabacchi, G.; Quartieri, S.; Vezzalini, G.J. Phys. Chem. B 2001, 105, 3012. (44) Fois, E.; Gamba, A.; Tabacchi, G.; Quartieri, S.; Vezzalini, G.J. Phys. Chem. B 2001, 105, 3012.
45. [45]
  (45) Druger, S. D.; Nitzen, A.; Ratner, M. A. J. Chem. Phys. 1983,79, 3133. (45) Druger, S. D.; Nitzen, A.; Ratner, M. A. J. Chem. Phys. 1983,79, 3133.
46. [46]
  (46) Wei, Q. H.; Bechinger, C.; Leiderer, P. Science 2000, 287, 625. (46) Wei, Q. H.; Bechinger, C.; Leiderer, P. Science 2000, 287, 625.
47. [47]
  (47) Ye, H.; Zhang, H.; Zheng, Y.; Zhang, Z. Microfluid Nanofluid2011, 10, 1359. (47) Ye, H.; Zhang, H.; Zheng, Y.; Zhang, Z. Microfluid Nanofluid2011, 10, 1359.
48. [48]
  (48) Zheng, Y.; Ye, H.; Zhang, Z.; Zhang, H. Phys. Chem. Chem. Phys. 2012, 14, 964.(48) Zheng, Y.; Ye, H.; Zhang, Z.; Zhang, H. Phys. Chem. Chem. Phys. 2012, 14, 964.

扫一扫看文章

计量

PDF下载量: 913
文章访问数: 2484
HTML全文浏览量: 21

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

有限长碳纳米管中的分子输运

English

Molecular Transport through Finite-Length Carbon Nanotubes

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

有限长碳纳米管中的分子输运

English

Molecular Transport through Finite-Length Carbon Nanotubes

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

文章相关

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs