Simulations of water transport through carbon nanotubes: How different water models influence the conduction rate

Journal of Chemical Physics

Volumn 141, Issue 18, 2014, Pages

  Liu, L ^a   Patey, G N ^a  

^a UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBES; MOLECULAR DYNAMICS;

CONDUCTION MODE; INDIVIDUAL PARTICLES; MOLECULAR DYNAMICS SIMULATIONS; NANOTUBE CHANNELS; PRESSURE DIFFERENCES; PRESSURE-DRIVEN FLOWS; RING STRUCTURES; WATER TRANSPORT;

MOLECULES;

CARBON NANOTUBE; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; MOLECULAR DYNAMICS; WATER FLOW;

MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; NANOTUBES, CARBON; WATER; WATER MOVEMENTS;

EID: 84907765019     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4896689     Document Type: Article

References (46)

1. A. Alexiadis and S. Kassinus, Chem. Rev. 108, 5014 (2008). 10.1021/cr078140f
2. J. C. Rasaiah, S. Garde, and G. Hummer, Annu. Rev. Phys. Chem. 59, 713 (2008). 10.1146/annurev.physchem.59.032607.093815
3. J. K. Holt, Adv. Mater. 21, 3542 (2009). 10.1002/adma.200900867
4. J. K. Holt, H. G. Park, Y. Wang, M. Stadermann, A. B. Artyukhin, C. P. Grigoropoulos, A. Noy, and O. Bakajin, Science 312, 1034 (2006). 10.1126/science.1126298
5. M. Whitby, L. Cagnon, M. Thanou, and N. Quirke, Nano Lett. 8, 2632 (2008). 10.1021/nl080705f
6. X. Qin, Q. Yuan, Y. Zhao, S. Xie, and Z. Liu, Nano Lett. 11, 2173 (2011). 10.1021/nl200843g
7. C. Y. Won, S. Joseph, and N. R. Aluru, J. Chem. Phys. 125, 114701 (2006). 10.1063/1.2338305
8. S. Joseph and N. R. Aluru, Nano Lett. 8, 452 (2008). 10.1021/nl072385q
9. T. A. Pascal, W. A. Goddard, and Y. Jung, Proc. Natl. Acad. Sci. U. S. A. 108, 11794 (2011). 10.1073/pnas.1108073108
10. G. Hummer, J. C. Rasaiah, and J. P. Noworyta, Nature 414, 188 (2001). 10.1038/35102535
11. A. Waghe, J. C. Rasaiah, and G. Hummer, J. Chem. Phys. 117, 10789 (2002). 10.1063/1.1519861
12. A. Berezhkovskii and G. Hummer, Phys Rev. Lett. 89, 064503 (2002). 10.1103/PhysRevLett.89.064503
13. A. Kalra, S. Garde, and G. Hummer, Proc. Natl. Acad. Sci. U. S. A. 100, 10175 (2003). 10.1073/pnas.1633354100
14. A. Kalra, G. Hummer, and S. Garde, J. Phys. Chem. B 108, 544 (2004). 10.1021/jp035828x
15. K. Wu, B. Zhou, P. Xiu, W. Qi, R. Wan, and H. Fang, J. Chem. Phys. 133, 204702 (2010). 10.1063/1.3509396
16. A. Waghe, J. C. Rasaiah, and G. Hummer, J. Chem. Phys. 137, 044709 (2012). 10.1063/1.4737842
17. T. B. Sisan and S. Lichter, Phys. Rev. Lett. 112, 044501 (2014). 10.1103/PhysRevLett.112.044501
18. B. Corry, J. Phys. Chem. B 112, 1427 (2008). 10.1021/jp709845u
19. B. Corry, Energy Environ. Sci. 4, 751 (2011). 10.1039/c0ee00481b
20. J. S. Babu and S. P. Sathian, J. Chem. Phys. 134, 194509 (2011). 10.1063/1.3592532
21. Y. Xue and M. Chen, Nanotechnology 17, 5216 (2006). 10.1088/0957-4484/17/20/029
22. J. Goldsmith and C. C. Martens, J. Phys. Chem. Lett. 1, 528 (2010). 10.1021/jz900173w
23. H. Kumar, B. Mukherjee, S.-T. Lin, C. Dasgupta, A. K. Sood, and P. K. Maiti, J. Chem Phys. 134, 124105 (2011). 10.1063/1.3571007
24. L. Wang, R. S. Dumont, and J. M. Dickson, J. Chem. Phys. 138, 124701 (2013). 10.1063/1.4794685
25. W. D. Nicholls, M. K. Borg, D. A. Lockerby, and J. M. Reese, Mol. Simul. 38, 781 (2012). 10.1080/08927022.2011.654205
26. J. A. Thomas and A. J. H. McGaughey, J. Chem. Phys. 128, 084715 (2008). 10.1063/1.2837297
27. J. A. Thomas and A. J. H. McGaughey, Nano Lett. 8, 2788 (2008). 10.1021/nl8013617
28. J. A. Thomas and A. J. H. McGaughey, Phys. Rev. Lett. 102, 184502 (2009). 10.1103/PhysRevLett.102.184502
29. K. Falk, F. Sedlmeire, L. Joly, R. R. Netz, and L. Bocquet, Nano. Lett. 10, 4067 (2010). 10.1021/nl1021046
30. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
31. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
32. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
33. Y. Nakamura and T. Ohno, Mater. Chem. Phys. 132, 682 (2012). 10.1016/j.matchemphys.2011.11.086
34. S. W. Rick, J. Chem. Phys. 120, 6085 (2004). 10.1063/1.1652434
35. A. Alexiadis and S. Kassinos, Chem. Eng. Sci. 63, 2793 (2008). 10.1016/j.ces.2008.03.004
36. A. Alexiadis and S. Kassinos, Mol. Simul. 34, 671 (2008). 10.1080/08927020802073057
37. B. A. Bauer, S. Ou, S. Patel, and K. Siva, Phys. Rev. E 85, 051506 (2012). 10.1103/PhysRevE.85.051506
38. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
39. C. Vega and J. L. F. Abascal, Phys. Chem. Chem. Phys. 13, 19663 (2011). 10.1039/c1cp22168j
40. Y. Duan, C. Wu, S. Chowdhury, M. C. Lee, G. Xiong, W. Zhang, R. Yang, P. Cieplak, R. Luo, T. Lee, J. Caldwell, J. Wang, and P. Kollman, J. Comput. Chem. 24, 1999 (2003). 10.1002/jcc.10349
41. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comput. Chem. 26, 1701 (2005). 10.1002/jcc.20291
42. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993). 10.1063/1.464397
43. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007). 10.1063/1.2408420
44. F. Zhu, E. Tajkhorshid, and K. Schulten, Biophys. J. 86, 50 (2004). 10.1016/S0006-3495(04)74082-5
45. K. Koga, R. D. Parra, H. Tanaka, and X. C. Zeng, J. Chem. Phys. 113, 5037 (2000). 10.1063/1.1289554
46. A. Luzar and D. Chandler, J. Chem. Phys. 98, 8160 (1993). 10.1063/1.464521