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Phase Equilibria of Hydrogen Bonding Fluid in a Slit Pore with Broken Symmetry
Xiao-yu Liu,Jiang-tao Li,Fang Gu*,Hai-jun Wang*
Author NameAffiliationE-mail
Xiao-yu Liu College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China  
Jiang-tao Li College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China  
Fang Gu* College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China fanggu@hbu.edu.cn 
Hai-jun Wang* College of Chemistry and Environmental Science, Hebei University, Baoding 071002, ChinaChemical Biology Key Laboratory of Hebei Province, Hebei University, Baoding 071002, ChinaKey Laboratory of Medical Chemistry and Molecular Diagnosis, Ministry of Education, Baoding 071002, China whj@hbu.edu.cn 
Abstract:
Phase equilibria of hydrogen bonding (HB) fluid confined in a slit pore with broken symmetry were investigated by the density functional theory incorporated with modified fundamental measure theory, where the symmetry breaking originated from the distinct interactions between fluid molecules and two walls of the slit pore. In terms of adsorption-desorption isotherms and the corresponding grand potentials, phase diagrams of HB fluid under various conditions are presented. Furthermore, through phase coexistences of laying transition and capillary condensation, the effects of HB interaction, pore width, fluid-pore interaction and the broken symmetry on the phase equilibrium properties are addressed. It is shown that these factors can give rise to apparent influences on the phase equilibria of confined HB fluid because of the competition between intermolecular interaction and fluid-pore interaction. Interestingly, a significant influence of broken symmetry of the slit pore is found, and thus the symmetry breaking can provide a new way to regulate the phase behavior of various confined fluids.
Key words:  Hydrogen bonding fluid, Broken symmetry, Phase equilibria, Density functional theory
FundProject:
受限于对称性破缺狭缝间氢键流体的相平衡研究
刘晓雨,李江涛,顾芳*,王海军*
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受限于对称性破缺狭缝间氢键流体的相平衡. 首先根据氢键流体的吸附-脱附等温线及相应巨势获得不同条件下氢键流体的相图. 进一步讨论了氢键作用、狭缝间距、狭缝与流体分子间相互作用及对称性破缺程度等因素对氢键流体相平衡的影响. 结果表明, 由于狭缝与流体分子及流体分子间的相互作用存在竞争, 使得受限于对称性破缺条件下的氢键流体呈现更为复杂的相态特征.
关键词:  氢键流体,对称性破缺,相平衡,密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1501001
分类号: