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狭缝滞留吸附性质的理论研究
引用本文:刘梅堂,牟伯中.狭缝滞留吸附性质的理论研究[J].物理化学学报,2006,22(3):355-358.
作者姓名:刘梅堂  牟伯中
作者单位:Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China
基金项目:国家自然科学基金(50374038,20236010),上海市博士后科研计划(04R214124)资助项目
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  
收稿时间:2005-07-05
修稿时间:2005-09-28

Hysteresis Loops Predictions by Revised LDFT in Slits
LIU,Mei-Tang,MU,Bo-Zhong.Hysteresis Loops Predictions by Revised LDFT in Slits[J].Acta Physico-Chimica Sinica,2006,22(3):355-358.
Authors:LIU  Mei-Tang  MU  Bo-Zhong
Institution:Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China
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.
Keywords:Hysteresis  LDFT  Slit adsorption  Gibbs ensemble
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