Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (03): 573-577.doi: 10.3866/PKU.WHXB201112191

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of the Desalination of Sea Water by a Forward Osmosis Membrane Containing Charged Carbon Nanotubes

LI Hai-Lan, JIA Yu-Xiang, HU Yang-Dong   

  1. College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100, Shandong Province, P. R. China
  • Received:2011-08-31 Revised:2011-12-09 Published:2012-02-23
  • Contact: JIA Yu-Xiang E-mail:jiayx76@yahoo.com.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20806076) and Natural Science Foundation of Shandong Province, China (ZR2011EMQ004).

Abstract: Spurred by traditional membrane science in which a charged membrane can improve separation efficiency, a forward osmosis membrane containing charged“armchair-type”(8, 8) carbon nanotubes (CNTs) was developed and the transport phenomena of water molecules in this membrane were investigated. In the simulation, 0.5 mol·L-1 NaCl was chosen to mimic seawater, and 1 mol·L-1 MgCl2 was chosen as the draw solution. The effects of electric charge on the density distribution, diffusion of water molecules, and the water flux of the membrane were investigated in detail. Modifying the CNT membrane by charge significantly changes the density distribution, diffusion, and flux of water molecules. The membrane containing CNTs modified by -0.3e can achieve the highest water flux of those developed.

Key words: Forward osmosis, Carbon nanotube, Charged membrane, Molecular dynamics simulation, Desalination of sea water

MSC2000: 

  • O642