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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2004,Vol.20>> Issue(06)>> 668-672     doi: 10.3866/PKU.WHXB20040624         中文摘要
Application of the Revised Lattice Density Functional Theory in Slits
Liu Mei-Tang;Mu Bo-Zhong;Liu Hong-Lai;Hu Ying
Department of Chemistry, East China University of Science and Technology, Shanghai 200237
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The lattice density functional theory (LDFT) was modified for monoatomic molecule adsorption systems in slits, and the revised mean field approximation and Gibbs-Helmholtz equation were introduced into the construction of Helmholtz function. Results of the revised model show a satisfactory consistence with that by Monte Carlo (MC) simulation, whereas the original LDFT data show a large deviation from it. It indicates that the mean field approximation will bring obvious system errors in the original LDFT. Multilevel adsorption occurs in slits, and different density profiles exist at a specific equilibrium concentration. This kind of multilevel adsorption is also clearly shown on the Gibbs isotherm. By comparison of results between the revised and the original LDFT, it is found that both of them can predict the multilevel adsorption behaviors, but there are still large differences between them.

Keywords: LDFT   Slit adsorption   Multilevel adsorption   Phase transition  
Received: 2004-01-19 Accepted: 2004-03-03 Publication Date (Web): 2004-06-15
Corresponding Authors: Mu Bo-Zhong Email: bzmu@ecust.edu.cn


Cite this article: Liu Mei-Tang;Mu Bo-Zhong;Liu Hong-Lai;Hu Ying. Application of the Revised Lattice Density Functional Theory in Slits[J]. Acta Phys. -Chim. Sin., 2004,20 (06): 668-672.    doi: 10.3866/PKU.WHXB20040624
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