物理化学学报 >> 2006, Vol. 22 >> Issue (03): 355-358.doi: 10.3866/PKU.WHXB20060320

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狭缝滞留吸附性质的理论研究

刘梅堂; 牟伯中   

  1. 华东理工大学化学系, 上海 200237
  • 收稿日期:2005-07-05 修回日期:2005-09-28 发布日期:2006-03-10
  • 通讯作者: 牟伯中 E-mail:bzmu@ecust.edu.cn

Hysteresis Loops Predictions by Revised LDFT in Slits

LIU Mei-Tang; MU Bo-Zhong   

  1. Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China
  • Received:2005-07-05 Revised:2005-09-28 Published:2006-03-10
  • Contact: MU Bo-Zhong E-mail:bzmu@ecust.edu.cn

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摘要： 针对Gibbs系综狭缝空间的单原子分子吸附系统, 引入了分子间作用对数的校正因子对格子空间的密度泛函理论(LDFT, lattice density functional theory)进行了修正. 利用连续迭代的方法, 探讨了狭缝滞留吸附行为的微观机理. 对比了修正前后的LDFT理论对滞留吸附行为的预测结果, 发现差别较大. 原LDFT理论由于平均场近似的处理, 对滞留吸附行为预测存在系统误差.

关键词: 滞留现象, LDFT, 狭缝吸附, Gibbs系综

Abstract: The lattice density functional theory (LDFT) for a Gibbs ensemble system of monoatomic molecules adsorbed in finite-width slits was modified by introducing the intermolecular-action-pair′s correction factor. The adsorption and desorption isotherms of solute were then calculated by a successive iteration procedure. The micro mechanisms of hysteresis loops are discussed by both the revised and original LDFT model. It is found that they can both predict hysteresis loops but large differences are found between results of them. As Monte Carlo simulation has demonstrated that revised model is more suitable to predict adsorbing properties in slits according to our former works, it can be concluded that the original LDFT model may arouse obvious system errors for its simple mean field assumption in theory treatments.

Key words: Hysteresis, LDFT, Slit adsorption, Gibbs ensemble