直径大于2nm的(15, 15)碳纳米管的仿生生物改性及其脱盐行为的分子模拟

doi:10.3866/PKU.WHXB201512182

物理化学学报 >> 2016, Vol. 32 >> Issue (3): 691-700.doi: 10.3866/PKU.WHXB201512182

直径大于2nm的(15, 15)碳纳米管的仿生生物改性及其脱盐行为的分子模拟

李清,杨登峰,王建花,武琪,刘清芝*()

青岛农业大学化学与药学院, 山东青岛 266109

收稿日期:2015-09-23 发布日期:2016-03-04
通讯作者: 刘清芝 E-mail:liuqz2001@163.com
基金资助:
国家自然科学基金(21306096)

Biomimetic Modification and Desalination Behavior of (15, 15) Carbon Nanotubes with a Diameter Larger than 2 nm

Qing LI,Deng-Feng YANG,Jian-Hua WANG,Qi WU,Qing-Zhi LIU*()

College of Chemistry and Pharmaceutical Science, Qingdao Agriculture University, Qingdao 266109, Shandong Province, P.R.China

Received:2015-09-23 Published:2016-03-04
Contact: Qing-Zhi LIU E-mail:liuqz2001@163.com
Supported by:
the National Natural Science Foundation of China(21306096)

摘要/Abstract

摘要：

模仿水通道蛋白结构在直径大于2 nm的(15, 15)的碳纳米管内壁添加不同数量的―NH₃⁺和―COO^-,并结合端口改性建立连续的碳纳米管膜模型,利用分子动力学模拟方法研究了水以及Na⁺和Cl^-在碳纳米管中的通量、密度分布和离子进入碳纳米管的平均力势。结果表明,在200 MPa压力下,对碳纳米管进行内壁和端口改性可以在保持较高水通量基础上显著提高碳纳米管的截盐作用。当在(15, 15)碳纳米管内壁添加5对―COO^-和―NH₃⁺基团或内壁添加4对―COO^-和―NH₃⁺且端口添加1对时, Cl^-截盐率可达到100%, Na⁺的截盐率达到88%。改性(15, 15)碳纳米管的最小水通量仍是未改性(8, 8)碳纳米管的4.6倍。

关键词: 分子动力学模拟, 仿生改性, 反渗透膜, 直径大于2 nm, 碳纳米管, 截盐作用

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 words: Molecular dynamics simulation, Biomimetic modification, Reverse osmosis membrane, Diameter larger than 2 nm, Carbon nanotube, Desalination

李清,杨登峰,王建花,武琪,刘清芝. 直径大于2nm的(15, 15)碳纳米管的仿生生物改性及其脱盐行为的分子模拟[J]. 物理化学学报, 2016, 32(3), 691-700. doi: 10.3866/PKU.WHXB201512182

Qing LI,Deng-Feng YANG,Jian-Hua WANG,Qi WU,Qing-Zhi LIU. Biomimetic Modification and Desalination Behavior of (15, 15) Carbon Nanotubes with a Diameter Larger than 2 nm[J]. Acta Phys. -Chim. Sin. 2016, 32(3), 691-700. doi: 10.3866/PKU.WHXB201512182

链接本文: https://www.whxb.pku.edu.cn/CN/10.3866/PKU.WHXB201512182

https://www.whxb.pku.edu.cn/CN/Y2016/V32/I3/691

参考文献

1	Oki T. ; Kanae S. Science 2006, 313, 1068.
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.
4	周勇; 俞三传; 高从堦. 化工学报, 2006, 57, 1370.
5	Hummer G. ; Rasaiah J. C. ; Noworyta J. P. Nature 2001, 414, 188.
6	Striolo A. Nano Lett. 2006, 6, 633.
7	Amrit K. ; Shekhar G. ; Gerhard H. Proceedings of the National Academy of Sciences of the United States of America 2003, 100, 10175.
8	Holt J. K. ; Park H. K. ; Wang Y. ; Stadermann M. ; Artyukhin A. B. ; Grigoropoulos C. P. ; Noy A. ; Bakajin O. Science 2006, 312, 1034.
9	Majumder M. ; Chopra N. ; Andrews R. ; Hinds B. J. Nature 2005, 438, 44.
10	Corry B. The Journal of Physical Chemistry B 2008, 112, 1427.
11	Thomas M. ; Corry B. ; Hilder T. A. Small 2014, 10, 1453.
12	Chen S. ; Corry B. Journal of Physical Chemistry B 2009, 113, 7642.
13	Corry B. Energy & Environmental Science 2011, 3, 751.
14	Zheng J. ; Lennon E.M; ; Tsao H. K. ; Sheng Y. J. ; Jiang S. Journal of Chemical Physics 2005, 122, 279.
15	Zhu Y. ; Wei. M. ; Shao Q. ; Lu L. ; Lu X. ; Shen W. Journal of Physical Chemistry C 2008, 113, 882.
16	Gong X. J. ; Li J. C. ; Xu K. ; Wang J. F. ; Yang H. Journal of the American Chemical Society 2010, 132, 1873.
17	Kyotani T. ; Nakazaki S. ; Xu W. H. ; Tomita A. Carbon 2001, 39, 782.
18	Alsawat M. ; Altalhi T. ; Kumeria T. ; Santos A. ; Losic D. Carbon 2015, 93, 681.
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 20014, 31 (11), 1345.
20	杨登峰; 刘清芝; 李红曼; 高从堦. 应用化学, 2014, 31 (11), 1345.
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.
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.
23	Zhu F. ; Tajkhorshid E. ; Schulten K. Biophysical Journal 2002, 83, 154.
24	Zhu F. ; Tajkhorshid E. Biophysical Journal 2004, 86, 50.
25	Eric D. ; David R. G. ; Andrew P. Journal of Chemical Physics 2008, 128, 144120.
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.

[1]	吴昆杰, 张永毅, 勇振中, 李清文. 碳纳米管纤维的连续制备及高性能化[J]. 物理化学学报, 2022, 38(9): 2106034 - .
[2]	贺文娅, 程虎虎, 曲良体. 烯碳纤维基能源器件的研究进展[J]. 物理化学学报, 2022, 38(9): 2203004 - .
[3]	张则尧, 姚艺希, 李彦. FeCo/MgO催化生长体相单壁碳纳米管的直径调控[J]. 物理化学学报, 2022, 38(8): 2101055 - .
[4]	邹菁云, 高冰, 张小品, 唐磊, 冯思敏, 金赫华, 刘碧录, 成会明. 一维碳纳米管/二维二硫化钼混合维度异质结的原位制备及其电荷转移性能[J]. 物理化学学报, 2022, 38(5): 2008037 - .
[5]	沈晓帆, 王晓娜, 俞能晟, 杨薇, 周雨融, 石艳红, 王玉莲, 董立忠, 邸江涛, 李清文. 聚吡咯@二氧化锰/碳纳米管薄膜电极的制备及在高性能锌离子电池中的应用[J]. 物理化学学报, 2022, 38(5): 2006059 - .
[6]	曹冲, 张裴, 曹立冬, 刘铭鑫, 宋玉莹, 陈鹏, 黄啟良, 韩布兴. 液滴在超疏水植物叶面的沉积：实验和分子动力学模拟[J]. 物理化学学报, 2022, 38(12): 2207006 - .
[7]	陈文琼, 关永吉, 张姣, 裴俊捷, 张晓萍, 邓友全. 外电场作用下离子液体振动光谱变化的分子动力学模拟研究[J]. 物理化学学报, 2021, 37(10): 2001004 - .
[8]	刘亚, 郑磊, 谷巍, 沈炎宾, 陈立桅. 原位聚合表面修饰的金属锂负极[J]. 物理化学学报, 2021, 37(1): 2004058 - .
[9]	熊辉, 谢歆雯, 王苗, 侯雅琦, 侯旭. 网状骨架CVD生长碳纳米管用于重盐水脱盐[J]. 物理化学学报, 2020, 36(9): 1912008 - .
[10]	安惠芳, 姜莉, 李峰, 吴平, 朱晓舒, 魏少华, 周益明. 基于水凝胶衍生的硅/碳纳米管/石墨烯纳米复合材料及储锂性能[J]. 物理化学学报, 2020, 36(7): 1905034 - .
[11]	许可, 王晋芬. 基于一维和二维纳米材料的神经界面构筑[J]. 物理化学学报, 2020, 36(12): 2003050 - .
[12]	刘杨, 段小洁. 基于碳纳米材料的神经电极技术[J]. 物理化学学报, 2020, 36(12): 2007066 - .
[13]	张树辰,张娜,张锦. 碳纳米管可控制备的过去、现在和未来[J]. 物理化学学报, 2020, 36(1): 1907021 - .
[14]	张涛,仇运广,罗启超,程曦,赵丽芬,严昕,彭浡,蒋华良,阳怀宇. 钙离子和镁离子浓度变化对磷脂酰乙醇胺-磷脂酰甘油双分子层膜的影响[J]. 物理化学学报, 2019, 35(8): 840 -849 .
[15]	李路路,姚路,段力. 基于共价有机框架复合材料的锂硒电池应用[J]. 物理化学学报, 2019, 35(7): 734 -739 .

直径大于2nm的(15, 15)碳纳米管的仿生生物改性及其脱盐行为的分子模拟

Biomimetic Modification and Desalination Behavior of (15, 15) Carbon Nanotubes with a Diameter Larger than 2 nm

RichHTML

PDF

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

推荐阅读 0