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Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces

  • Article
  • Physical Chemistry
  • Published:
Chinese Science Bulletin

Abstract

We used molecular dynamics simulation to demonstrate the microscopic wetting behavior of two solid model surfaces for the first time. Hydrophilic and hydrophobic features were modeled in a dense CO2 fluid environment under various densities. The water droplet loses contact with the surface under the influence of higher density CO2 fluids on the hydrophobic surface. For the hydrophilic surface, no separation between the water droplet and the surface was observed. However, the contact angle of the water droplet on the hydrophilic surface was found to increase with the fluid density. The effect of dense CO2 fluid on the surface wettability can be interpreted in terms of enhanced interactions from the surrounding CO2 molecules.

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Authors and Affiliations

  1. State Key Laboratory of Material-Orientated Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China

    XiaoNing Yang & Yan Qin

  2. School of Mechanical and Power Engineering, Nanjing University of Technology, Nanjing, 210009, China

    ShuYan Liu

Authors
  1. ShuYan Liu
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  2. XiaoNing Yang
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  3. Yan Qin
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Corresponding author

Correspondence to XiaoNing Yang.

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Liu, S., Yang, X. & Qin, Y. Molecular dynamics simulation of wetting behavior at CO2/water/solid interfaces. Chin. Sci. Bull. 55, 2252–2257 (2010). https://doi.org/10.1007/s11434-010-3287-0

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  • DOI: https://doi.org/10.1007/s11434-010-3287-0

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