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Citation: LIU Ying-Chun, WANG Qi, ZHANG Lian-Zhong. Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation[J]. Acta Physico-Chimica Sinica, ;2005, 21(01): 63-68. doi: 10.3866/PKU.WHXB20050113 shu

Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation

1.
Department of Chemistry, Zhejiang University, Hangzhou　310027

Corresponding author: ZHANG Lian-Zhong,
Received Date: 21 June 2004
Available Online: 15 January 2005

The structural and diffusion properties of water confined in hydrophobic micropores were studied by means of molecular dynamics (MD) simulations. The effects of pore width, temperature, and pressure on density distribution in the channel direction and on self-diffusion coefficient were investigated and analyzed, and the radial distribution functions of water in micropores at different temperatures were calculated. In small-size micropores, the distribution of water molecules along the channel direction becomes very inhomogeneous as the temperature decreases, which leads to gas-liquid phase separation. The diffusivity in the direction parallel with the channel is generally 4～5 times larger than those in the direction perpendicular to the channel. Finally, a model was proposed to describe the diffusivity of water in micropores as a function of temperature and density.
- Hydrophobic micropore;MD simulation;Water;Structural property;　Diffusivity
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