Citation: Ying Chun LIU, Guo Zhen XIAO, Qi WANG. Molecular Simulation on Transport Properties of Confined Water[J]. Chinese Chemical Letters, ;2004, 15(7): 879-882. shu

Molecular Simulation on Transport Properties of Confined Water

1.
Department of Chemistry, Zhejiang University, Hangzhou 310027;
2.
Department of Computer Science, Zhejiang University, Hangzhou 310027

Received Date: 24 July 2003

Fund Project: The financial support of the National Natural Science Foundation of China (through the Grant No.20176048) is gratefully acknowledged.

The diffusivity and viscosity of water confined in micropores were studied by molecular dynamics simulations. The effects of pore width and density were analyzed at pore widths from 0.9 to 2.6 nm. The diffusivity in micropores is lower than that of the bulk, and it decreases as pore width decreases and as density increases. But the viscosity in micropores is much larger than that of the bulk, and it increases as pore width decreases and as density increases. The diffusivity in channel parallel direction is obviously larger than that in channel perpendicular directions.
- Micropore,
- transport property,
- molecular dynamics simulation
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