Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (01): 63-68.doi: 10.3866/PKU.WHXB20050113

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

LIU Ying-Chun;WANG Qi;LÜ Ling-Hong;ZHANG Lian-Zhong   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027
  • Received:2004-06-21 Revised:2004-09-01 Published:2005-01-15
  • Contact: WANG Qi E-mail:qiwang@zju.edu.cn

Abstract: 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.

Key words: Hydrophobic micropore, MD simulation, Water, Structural property,  Diffusivity