对称性破缺狭缝中Lennard-Jones流体的相平衡  

Phase behaviors of Lennard-Jones fluid confined in an unsymmetrical slit pore

作　　者：顾芳[1,2] 刘晓雨[1] 张泽坤[1] 张雅楠[1] 

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）》2015年第4期364-370,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：利用密度泛函理论并结合改进的基本度量理论研究了对称性破缺狭缝间Lennard-Jones(L-J)流体的相态结构.首先,根据L-J流体受限于对称性破缺狭缝中的吸附-脱附等温线以及相应的巨势等温线获得不同条件下L-J流体的相图,进一步研究了对称性破缺程度、狭缝间距以及狭缝与流体间相互作用等因素对L-J流体相平衡特征的影响.结果表明,流体层化转变和毛细凝聚的临界温度、临界密度和临界相区域等相态特征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约束条件下L-J流体的相平衡及聚集态结构提供可能的理论依据.The phase behaviors of Lennard-Jones（L-J）fluid confined in the unsymmetrical slit pores with varied 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 L-J fluid under various conditions were presented.As a result,the phase coexistences of laying transition and capillary condensation were founded,and on which the degree of broken symmetry,pore width and fluid-slit interaction were addressed.It was shown that the metastable region,the critical temperature and density were closely related to these factors.It was expected that the present results were helpful to study the phase equilibria and aggregated structure of L-J fluid under various broken symmetry restrictions.

关 键 词：Lennard-Jones流体 对称性破缺 相平衡 密度泛函理论 

分 类 号：O631.1[理学—高分子化学] O642.4[理学—化学]