Citation: GAO Wen-Xiu, WANG Hong-Lei, LI Shen-Min. Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, ;2014, 30(9): 1625-1633. doi: 10.3866/PKU.WHXB201407031 shu

Molecular Dynamics Simulation Study of Structural and Transport Properties of Methanol-Water Mixture in Carbon Nanotubes

1.
Liaoning Key Laboratory of Bio-Organic Chemistry, Dalian University, Dalian 116622, Liaoning Province, P. R. China

Received Date: 16 April 2014
Available Online: 3 July 2014
Fund Project:

Molecular dynamics simulations of a methanol-water mixture (molar ratio 1:1) were performed to determine the differences among the structural and transport properties in three carbon nanotube (CNT) systems: an equilibrium system, a system with an external pressure, and a system with a gradient electric field. The simulations showed that in both the equilibrium system and the system with an external pressure, the methanol-water mixture is clearly immiscible in the CNTs, with the water molecules distributed mainly around the tube axis, and the methanol molecules located near the tube wall; however, in the system with a gradient electric field, the hydrophobic CNTs become hydrophilic, and the phenomenon of methanol-water separation disappears. In contrast, unlike the unidirectional transport observed in the system with an external pressure, the particles move in two directions in the system with a gradient electric field, with a flow one order of magnitude larger than that in the corresponding external pressure system. However, in the system with a gradient electric field, the net flux is small, because the flows for the two directions are similar. There is thus a small flux difference between the system with an external pressure and the system with a gradient electric field.
- Methanol,
- Water,
- Carbon nanotube,
- Molecular dynamics simulation,
- Flux
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