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Citation: 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, ;2014, 31(11): 1345-1351. doi: 10.3724/SP.J.1095.2014.30622 shu

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

1.
a College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100, China;
2.
b Chemistry and Pharmacy Science College, Qingdao Agricultural University, Qingdao 266109, China

Corresponding author: GAO Congjie,
Received Date: 6 December 2013
Available Online: 17 March 2014
Fund Project: 国家重大基础研究计划(973)(2009CB623402) (973)(2009CB623402)国家青年自然科学基金资助项目(21306096)资助项目 (21306096)

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 NH₃⁺ 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 4NH₃⁺.The maximum conductance of Li⁺ are found in carbon nanotubes modified with 1COO^- and 1NH₃⁺ 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.
- lithium ion,
- magnesium ion,
- carbon nanotube,
- molecular dynamics simulation
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Molecular Dynamics Simulation of Tip Functionalized Carbon Nanotube Membrane for Li⁺/Mg²⁺ Separation