受限于对称性破缺狭缝间氢键流体的界面性质  

Interfacial properties of hydrogen bonding fluid in a slit pore with broken symmetry

作　　者：刘晓雨[1] 张雅楠[1] 张泽坤[1] 顾芳[1,2] 

机构地区：[1]河北大学化学与环境科学学院,河北保定071002 [2]华北电力大学环境科学与工程学院,河北保定071003

出　　处：《河北大学学报（自然科学版）》2014年第6期603-609,共7页Journal of Hebei University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(21306034);河北省自然科学基金资助项目(B2014201103);河北省青年拔尖人才项目;河北省高等学校科学技术研究项目(QN20131079);河北大学大学生创新创业训练计划项目(2014094)

摘　　要：利用经典流体的密度泛函理论并结合改进的基本度量理论研究了受限于对称性破缺狭缝间氢键流体的界面性质.首先,根据氢键流体在狭缝间的吸附-脱附等温线以及相应的巨势等温线获得不同条件下氢键流体的界面张力.在此基础上,集中讨论了对称性破缺程度、氢键键能以及狭缝间距等因素对氢键流体界面特征的影响.结果表明:流体的界面性质与这些因素密切相关,研究结果可为进一步揭示对称性破缺条件下流体的相平衡及界面特征提供可能的理论线索.The system of hydrogen bonging fluid is a typical kind of inhomogeneous and multi-scale system because of the existence of the interplay between the geometrical phases and thermodynamic phase.Such systems usually display very rich phase behavior because various clusters of fluid molecules can be formed by hydrogen bonds.The phase behaviors of hydrogen bonding（HB）fluid system of A2D2 type confined in the unsymmetrical slit pores with different fluid-slit interactions were investigated by using the density functional theory together with the modified fundamental measure theory.With the help of adsorption-desorption isotherms and grand potentials,the phase diagrams of HB fluid under various conditions are presented.As a result,the phase coexistences of laying transition and capillary condensation are founded,and on which the effects of HB,pore width and the fluid-slit interaction are addressed.It is shown that the metastable region,the critical temperature and density are closely related to these factors.It is expected that the present results are helpful to study the phase equilibria and aggregated structure of HB fluid undervarious broken symmetry restrictions.

关 键 词：氢键流体 对称性破缺 界面张力 密度泛函理论 

分 类 号：O631.1[理学—高分子化学] O642.4[理学—化学]