| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Thin-Thick Film Transitions on a Planar Solid Surface: A Density Functional Study |
| YU Yang-Xin, LI Ying-Feng, ZHENG Yuan-Xiang |
| State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084 |
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| Cite this article: |
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YU Yang-Xin, LI Ying-Feng, ZHENG Yuan-Xiang 2010 Chin. Phys. Lett. 27 037101 |
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Abstract A weighted density functional theory is proposed to predict the surface tension and thin-thick film transition of a Lennard-Jones fluid on a planar solid surface. The underlying density functional theory for the Lennard-Jones fluid at low temperature is based on a modified fundamental measure theory for the hard-core repulsion, a Taylor expansion around zero-bulk-density for attraction, and a correlation term evaluated by the weighted density approximation with a weight function of the Heaviside step function. The predicted surface tension and thin-thick film transition agree well with the results from the Monte Carlo simulations, better than those from alternative approaches. For the Ar/CO2 system, the prewetting line has been calculated. The predicted reduced surface critical temperature is about 0.97, and the calculated wetting temperature is below the triple-point temperature. This is in agreement with the experimental observation.
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| Keywords:
71.15.Mb
68.35.Rh
68.43.-h
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Received: 29 October 2009
Published: 09 March 2010
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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68.35.Rh
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(Phase transitions and critical phenomena)
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68.43.-h
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(Chemisorption/physisorption: adsorbates on surfaces)
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