贾玉香,陈立军,李燕,胡仰栋

• 1:中国海洋大学化学化工学院

摘要(Abstract)：

利用分子动力学模拟探究了在不同尺寸单壁纳米碳管(例如:CNT(6,6)、CNT(7,7)、CNT(8,8)、CNT(9,9)、CNT(10,10)、CNT(11,11)等)所构筑的正渗透膜中,以不同浓度氯化钠溶液(例如:2.5、3.75、5 mol·L-1等)作为汲取液时,水和离子的正向和反向传递行为。模拟得到水通量随时间的演变情况以及汲取液中离子在纳米碳管膜中的正向和反向运动轨迹等。模拟结果表明,随着纳米碳管直径的增加,水通量随时间的变化趋势主要与管径以及水分子在管中的扩散速率有关,而汲取液中离子的反向传递则取决于膜两侧的浓度差以及离子在管口处所面对的能垒。

关键词(KeyWords)： 正渗透;膜分离;脱盐;纳米碳管;分子动力学模拟

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金(20806076);; 山东省自然科学基金(ZR2011EMQ004)资助

作者(Author): 贾玉香,陈立军,李燕,胡仰栋

参考文献(References)：

• [1]Shannon M A,Bohn P W,Elimelech M,et al.Science and technology for water purification in the coming decades[J].Nature,2008,452(7185):301-310.
• [2]WANG Yi-ming(王一鸣),XU Zheng-liang(许振良),ZHANG Yong-feng(张永锋),et al.A modified solution-diffusion model for reverse osmosis membrane and its verification(改进的反渗透膜溶解-扩散模型及其验证)[J].J Chem Eng of Chinese Univ(高校化学工程学报),2010,24(4):574-578.
• [3]Elimelech M,Phillip W A.The Future of seawater desalination:energy,technology,and the environment[J].Science,2011,333(6043):712-717.
• [4]Jia Y X,Li H L,Wang M,et al.Carbon nanotube:possible candidate for forward osmosis[J].Sep Purif Technol,2010,75(1):55-60.
• [5]GAO Cong-jie(高从堦),ZHENG Gen-jiang(郑根江),WANG Meng(汪锰),et al.Forward osmosisa novel approach for water purification and desalination(正渗透-水纯化和脱盐的新途径)[J].Technol Water Treat(水处理技术),2008,34(2):1-4.
• [6]Wei J,Qiu C,Tang C Y,et al.Synthesis and characterization of flat-sheet thin film composite forward osmosis membranes[J].J Membr Sci,2011,372(1-2):292-302.
• [7]Yip N Y,TiraferriI A,Phillip W A,et al.High performance thin-film composite forward osmosis membrane[J].Environ Sci Technol,2010,44(10):3812-3818.
• [8]Saren Q,Qiu C Q,Tang C Y.Synthesis and characterization of novel forward osmosis membranes based on layer-by-layer assembly[J].Environ Sci Technol,2011,45(12):5201-5208.
• [9]Herron J.Asymmetric forward osmosis membranes:US,7,455,712[P].2008-11-04.
• [10]Peter C,Hummer G.Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum Electrostatics Calculations[J].Biophys J,2005,89(4):2222-2234.
• [11]Zhu F,Schulten K.Water and proton conduction through carbon nanotubes as models for biological channels[J].Biophys J,2003,85(1):236-244.
• [12]Hummer G,Rasaiah J C,Noworyta J P.Water conduction through the hydrophobic channel of a carbon nanotube[J].Letters to nature,2001,414(8):188-190.
• [13]Berezhkovskii A,Hummer G.Single-file transport of water molecules through a carbon nanotube[J].Phys Rev Lett,2002,89(6):064503(1-4).
• [14]LI Yan(李燕),JIA Yu-xiang(贾玉香),HU Yang-dong(胡仰栋).Dynamic molecular simulation of a salt solution confined in carbon nanotubes(受限于纳米碳管中盐溶液的分子动力学模拟)[J].Journal of Harbin Engineering University(哈尔滨工程大学学报),2011,32(2):242-245.
• [15]JIA Yu-xiang(贾玉香),LI Yan(李燕),HU Yang-dong(胡仰栋).Behavior of carbon nanotube membranes as channels of salt and water in forward osmosis process(正渗透过程中纳米碳管膜的盐水通道行为)[J].Acta Phys Chim Sin(物理化学学报),2011,27(1):228-232.
• [16]LI Hai-lan(李海兰),JIA Yu-xiang(贾玉香),HU Yang-dong(胡仰栋).Molecular dynamics simulation of the desalination of sea water by a forward osmosis membrane containing charged carbon nanotubes(以荷电化碳纳米管构筑正渗透膜用于海水淡化的分子动力学模拟)[J].Acta Phys Chim Sin(物理化学学报),2012,28(3):573-577.
• [17]Alexiadis A,Kassinos S.Self-diffusivity,hydrogen bonding and density of different water models in carbon nanotubes[J].Mol Simul 2008,34(7):671-678.