Citation: LI Hai-Lan, JIA Yu-Xiang, HU Yang-Dong. Molecular Dynamics Simulation of the Desalination of Sea Water by a Forward Osmosis Membrane Containing Charged Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 573-577. doi: 10.3866/PKU.WHXB201112191 shu

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

1.
College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100, Shandong Province, P. R. China

Received Date: 31 August 2011
Available Online: 19 December 2011
Fund Project: 国家自然科学基金(20806076) (20806076)山东省自然科学基金(ZR2011EMQ004)资助项目 (ZR2011EMQ004)

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.
- Forward osmosis,
- Carbon nanotube,
- Charged membrane,
- Molecular dynamics simulation,
- Desalination of sea water
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沈阳化工大学材料科学与工程学院沈阳 110142