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Acta Phys. -Chim. Sin.  2016, Vol. 32 Issue (3): 691-700    DOI: 10.3866/PKU.WHXB201512182
Article     
Biomimetic Modification and Desalination Behavior of (15,15) Carbon Nanotubes with a Diameter Larger than 2 nm
LI Qing, YANG Deng-Feng, WANG Jian-Hua, WU Qi, LIU Qing-Zhi
College of Chemistry and Pharmaceutical Science, Qingdao Agriculture University, Qingdao 266109, Shandong Province, P. R. China
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Abstract  

Different charged functional groups including ―COO- and ―NH3+ were added to the interior and entrance of (15,15) armchair carbon nanotubes (CNTs) with a diameter larger than 2 nm to construct membranes that imitated the structure of the protein aquaporin-4. The potential of mean force, conductance, and density distributions of ions in the CNTs were calculated. The results showed that under 200 MPa, CNTs modified with oppositely charged groups in their interior and at their entrance could greatly improve salt desalination on the basis of high water flux. When five pairs of ―COO- and ―NH3+ functional groups were added to the interior of a CNT or four pairs of ―COO- and ―NH3+ functional groups were added to the interior of a CNT with another pair at the entrance, 100% Cl- rejection and 88% Na+ rejection were achieved. The lowest water conductivity of the functionalized CNTs was 4.6 times that of (8,8) unfunctionalized CNTs, and even slightly lower than that of unfunctionalized (15,15) CNTs.



Key wordsMolecular dynamics simulation      Biomimetic modification      Reverse osmosis membrane      Diameter larger than 2 nm      Carbon nanotube      Desalination     
Received: 23 September 2015      Published: 18 December 2015
MSC2000:  O643  
Fund:  

The project was supported by the National Natural Science Foundation of China (21306096).

Corresponding Authors: LIU Qing-Zhi     E-mail: liuqz2001@163.com
Cite this article:

LI Qing, YANG Deng-Feng, WANG Jian-Hua, WU Qi, LIU Qing-Zhi. Biomimetic Modification and Desalination Behavior of (15,15) Carbon Nanotubes with a Diameter Larger than 2 nm. Acta Phys. -Chim. Sin., 2016, 32(3): 691-700.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201512182     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2016/V32/I3/691

(1) Oki, T.; Kanae, S. Science 2006, 313, 1068. doi: 10.1126/science.1128845
(2) Field, C. B.; Barros, V. R.; Mastrandrea, M. D.; Mach, K. J.; Abdrabo, M. A. K.; Adger, W. N.; Douglas, J. A; Jonathon, B.Contribution of Working Group II to the Third Assessment Report 2014, 56, 81.
(3) World, T.; Assessment, W.; Talafre, P. J.; Their, F. K. F.Piarnorgau 2009, 128, 343.
(4) Zhou, Y.; Yu, S. Z.; Gao, C. K. Journal of Chemical Industry and Engineering (China) 2006, 57, 1370. [周勇, 俞三传, 高从堦. 化工学报, 2006, 57, 1370.] doi: 10.3321/j.issn: 0438-1157.2006.06.019
(5) Hummer, G.; Rasaiah, J. C.; Noworyta, J. P. Nature 2001, 414, 188. doi: 10.1038/35102535
(6) Striolo, A. Nano Lett. 2006, 6, 633. doi: 10.1021/nl052254u
(7) Amrit, K.; Shekhar, G.; Gerhard, H. Proceedings of the National Academy of Sciences of the United States of America2003, 100, 10175. doi: 10.1073/pnas.1633354100
(8) Holt, J. K.; Park, H. K.; Wang, Y.; Stadermann, M.; Artyukhin, A. B.; Grigoropoulos, C. P.; Noy, A.; Bakajin, O. Science2006, 312, 1034. doi: 10.1126/science.1126298
(9) Majumder, M.; Chopra, N.; Andrews. R.; Hinds B. J. Nature2005, 438, 44. doi: 10.1038/438044a
(10) Corry, B. The Journal of Physical Chemistry B 2008, 112, 1427. doi: 10.1021/jp709845u
(11) Thomas, M.; Corry, B.; Hilder, T. A. Small 2014, 10, 1453. doi: 10.1002/smll.v10.8
(12) Chen, S.; Corry, B. Journal of Physical Chemistry B 2009, 113, 7642. doi: 10.1021/jp810102u
(13) Corry, B. Energy & Environmental Science 2011, 3, 751. doi: 10.1039/C0EE00481B
(14) Zheng, J.; Lennon, E. M; Tsao, H. K.; Sheng, Y. J.; Jiang, S.Journal of Chemical Physics 2005, 122, 279. doi: 10.1063/1.1908619
(15) Zhu, Y.; Wei. M.; Shao, Q.; Lu, L.; Lu, X.; Shen, W. Journal of Physical Chemistry C 2008, 113, 882. doi: 10.1021/jp8089006
(16) Gong, X. J.; Li, J. C.; Xu, K.; Wang, J. F.; Yang, H. Journal of the American Chemical Society 2010, 132, 1873. doi: 10.1021/ja905753p
(17) Kyotani, T.; Nakazaki, S.; Xu, W. H.; Tomita, A. Carbon 2001, 39, 782. doi: 10.1016/S0008-6223(01)00013-6
(18) Alsawat, M.; Altalhi, T.; Kumeria, T.; Santos, A.; Losic, D.Carbon 2015, 93, 681. doi: 10.1016/j.carbon.2015.05.090
(19) Altalhi, T.; Basiuk, E. V.; Rizo, J.; Basiuk, V. A.; Ginic-Markovic, M.; Clarke, S.; Clarke, S.; Losic, D. Chemeca 2012: Quality of Life Through Chemical Engineering 2012, 23, 1712.
(20) Yang, D. F.; Liu, Q. Z.; Li, H. M.; Gao, C. K. Chinese Journal of Appilied Chemistry 2014, 31 (11), 1345. [杨登峰, 刘清芝, 李红曼, 高从堦. 应用化学, 2014, 31 (11), 1345.] doi: 10.3724/SP.J.1095.2014.30622
(21) Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. J. Comput. Chem. 2005, 26, 1781. doi: 10.1002/jcc.20289
(22) MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S. J. Phys. Chem. B 1998, 102, 3586. doi: 10.1021/jp973084f
(23) Zhu, F.; Tajkhorshid, E.; Schulten, K. Biophysical Journal2002, 83, 154. doi: 10.1016/S0006-3495(02)75157-6
(24) Zhu, F.; Tajkhorshid, E. Biophysical Journal 2004, 86, 50. doi: 10.1016/S0006-3495(04)74082-5
(25) Eric, D.; David, R. G.; Andrew, P. Journal of Chemical Physics2008, 128, 144120. doi: 10.1063/1.2829861
(26) Li, Q.; Yang, D. F.; Shi, J. S.; Xu, X.; Yan, S. H.; Liu, Q. Z.Desalination 2016, 379, 164.
(27) Allen, T.W.; Kuyucak, S.; Chung, S. H. Journal of Chemical Physics 1999, 111, 7985. doi: 10.1063/1.480132

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