端基改性碳纳米管膜分离Li+/Mg2+的分子动力学模拟

doi:10.3724/SP.J.1095.2014.30622

摘要/Abstract

摘要： 通过向“扶手椅”型(10,10)碳纳米管一端添加不同数量的COO-和NH+3修饰基团建立连续的碳纳米管膜模型，利用分子动力学模拟的方法研究了80 MPa水压力下Li+和Mg2+在膜中的通量和密度分布并计算了两种离子进入修饰碳纳米管的平均力势。结果表明，恰当的修饰基团添加使(10,10)碳纳米管能够有效分离Li+和Mg2+。带电基团与离子间静电作用力所产生的束缚和排斥作用使离子在纳米管内通量下降，Mg2+在修饰纳米管中的通量均为0，添加8个COO-以及4个NH+3基团均能完全阻挡两离子通过，在添加1个COO-和1个NH+3基团的情况下，Li+通量达到最大，具有最佳分离效果。因此，添加特定带电修饰基团可有效改善较大直径碳纳米管膜对Li+和Mg2+的分离性能，修饰基团电荷性质和数量对分离效果影响很大。

关键词: 锂离子, 镁离子, 碳纳米管, 分子动力学模拟

Abstract: Using molecular dynamics simulations, we studied the transport of Li+ and Mg2+ through membrane formed from armchair type (10,10) carbon nanotubes whose top rims were modified with a range of different charged functional groups including COO- and NH+3 under 80 MPa hydrostatic pressure, and investigated the potential of mean force, conductance and density distributions of ions in the carbon nanotubes. The results show that appropriately modified (10,10) carbon nanotubes can effectively extract Li+. The bound and rejection effects produced by electrostatic interaction between charged groups and ions reduce the conductance of ions in the tubes. Mg2+ can permeate the functionalized carbon nanotubes and Li+ are also completely blocked with the addition of 8COO- and 4NH+3. The maximum conductance of Li+ are found in carbon nanotubes modified with 1COO- and 1NH+3 functional groups which can most effectively separate Li+ and Mg2+. Therefore, through addition of specific charged modified groups, the separation performance of large diameter carbon nanotube to Li+ and Mg2+ can be effectively improved. Charge properties and the quantity of modification groups greatly affect the separation effects.

Key words:

lithium ion, magnesium ion, carbon nanotube, molecular dynamics simulation

中图分类号:

O645

杨登峰, 刘清芝, 李红曼, 高从堦. 端基改性碳纳米管膜分离Li⁺/Mg²⁺的分子动力学模拟[J]. 应用化学, DOI: 10.3724/SP.J.1095.2014.30622.

YANG Dengfeng, LIU Qingzhi, LI Hongman, GAO Congjie*. Molecular Dynamics Simulation of Tip Functionalized Carbon Nanotube Membrane for Li+/Mg2+ Separation[J]. Chinese Journal of Applied Chemistry, DOI: 10.3724/SP.J.1095.2014.30622.

参考文献

[1] Kushnir D,Sanden B A. The Time Dimension and Lithium Resource Constraints for Electric Vehicles[J]. Resour Policy,2012,37:93-103.

[2] Ebensperger A,Maxwell P,Moscoso C. The Lithium Industry: Its Recent Evolution and Future Prospects[J]. Resour Policy,2005,30(3):218-231.

[3] Zheng M,Liu X. Hydrochemistry of Salt Lakes of the Qinghai-Tibet Plateau, China[J]. Aquat Geochem,2009,15(1):293-320.

[4] Hamzaoui A H,M'nif A,Hammi H,et al. Contribution to the Lithium Recovery from Brine[J]. Desalination,2003,158(1/3):221-224.

[5] Wang L,Meng C G,Ma W. Study on Li+ Uptake by Lithium Ion-sieve via the pH Technique[J]. Colloids Surf,A,2009,334(1/3):34-39.

[6] Umeno A,Miyai Y,Takagi N,et al. Preparation and Adsorptive Properties of Membrane-type Adsorbents for Lithium Recovery from Seawater[J]. Ind Eng Chem Res,2002,41(17):4281-4287.

[7] Tsuchiya S,Nakatani Y,Ibrahim R,et al. Highly Efficient Separation of Lithium Chloride from Seawater[J]. J Am Chem Soc,2002,124(18):4936-4937.

[8] Thomas J A,McGaughey A J H,Kuter-Arnebeck O. Pressure-driven Water Flow through Carbon Nanotubes:Insights from Molecular Dynamics Simulation[J]. Int J Therm Sci,2010,49(2):281-289.

[9] McGinnis R L,McCutcheon J R,Elimelech M. Desalination by Ammonia-Carbon Dioxide Forward Osmosis:Influence of Draw and Feed Solution Concentrations on Process Performance[J]. J Membr Sci,2006,278(1/2):114-123.

[10] Holt J K,Park H G,Wang Y,et al. Fast Mass Transport Through Sub-2-Nanometer Carbon Nanotubes[J]. Science,2006,312:1034-1037.

[11] Hummer G,Rasaiah J C,Noworyta J P. Water Conduction Through the Hydrophobic Channel of a Carbon Nanotube[J]. Nature,2001,414:188-190.

[12] Striolo A. The Mechanism of Water Diffusion in Narrow Carbon Nanotubes[J]. Nano Lett,2006,6(4):633-639.

[13] Song C,Corry B. Intrinsic Ion Selectivity of Narrow Hydrophobic Pores[J]. J Phys Chem,2009,113(21):7642-7649.

[14] Yang D F,Liu Q Z,Li H M,et al. Molecular Simulation of Carbon Nanotube Membrane for Li+ and Mg2+ Separation[J]. J Membr Sci,2013,444(1):327-331.

[15] Corry B. Water and Ion Transport through Functionalised Carbon Nanotubes:Implications for Desalination Technology[J]. Energy Environ Sci,2011,4:751-759.

[16] Kumar M,Grzelakowski M,Zilles J,et al. Highly Permeable Polymeric Membranes Based on the Incorporation of the Functional Water Channel Protein Aquaporin Z[J]. PNAS,2007,104(52):20719-20724.

[17] Majumder M,Chopra N,Andrews R,et al. Effect of Tip Functionalization on Transport through Vertically Oriented Carbon Nanotube Membranes[J]. J Am Chem Soc,2005,127:9062-9070.

[18] Phillips J C,Braun R,Wang W,et al. Scalable Molecular Dynamics with NAMD[J]. J Comput Chem,2005,26:1781-1802.

[19] MacKerell A D,Bashford D,Bellott M,et al. All-atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins[J]. J Phys Chem B,1998,102(18):3586-3616.

[20] Zhu F,Tajkhorshid E,Schulten K. Pressure-Induced Water Transport in Membrane Channels Studied by Molecular Dynamics[J]. Biophys J,2002,83:154-160.

[21] Zhu F,Tajkhorshid E,Schulten K. Theory and Simulation of Water Permeation in Aquaporin-1[J]. Biophys J,2004,86:50-57.

[22] Darve E,Rodriguez-Gomez D,Pohorille A. Adaptive Biasing Force Method for Scalar and Vector Free Energy Calculations[J]. J Chem Phys,2008,128:144120.

[23] Henin J,Fiorin G,Chipot C,et al. Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables[J]. J Chem Theory Comput,2010,6:35-47.

[24] Wang M,Wu L G,Mo J X,et al. The Preparation and Characterization of Novel Charged Polyacrylonitrile/PES-C Blend Membranes used for Ultrafiltration[J]. J Membr Sci,2006,274:200-208.

[25] Liu H,Sohail M,Jameson C J. Ion Permeation Dynamics in Carbon Nanotubes[J]. J Chem Phys,2006,125:084713-084727.

[26] Wongkoblap A,Do D D,Wang K. Adsorption of Polar and Non-polar Fluids in Carbon Nanotube Bundles:Computer Simulation and Experimental Studies[J]. J Colloid Interface Sci,2009,331:65-76.

端基改性碳纳米管膜分离Li⁺/Mg²⁺的分子动力学模拟

Molecular Dynamics Simulation of Tip Functionalized Carbon Nanotube Membrane for Li+/Mg2+ Separation

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