球形半透膜附近胶体-氢键流体聚集态结构的理论研究

doi:10.3969/j.issn.1000-1565.2019.02.006

河北大学学报(自然科学版) ›› 2019, Vol. 39 ›› Issue (2): 144-151.DOI: 10.3969/j.issn.1000-1565.2019.02.006

球形半透膜附近胶体-氢键流体聚集态结构的理论研究

张梦,尹露萍,赵萌,王倩倩,李江涛,顾芳

收稿日期:2018-01-21 出版日期:2019-03-25 发布日期:2019-03-25
通讯作者: 李江涛(1986—),男,河北邢台人,河北大学实验师,主要从事高分子凝聚态理论研究.E-mail:lijt@hbu.edu.cn顾芳(1981—),女,河北石家庄人,河北大学副教授,博士,主要从事高分子凝聚态理论研究.E-mail:fanggu@hbu.edu.cn
作者简介:张梦(1993—),女,河北保定人,河北大学在读硕士研究生. E-mail:xxsdxfs@163.com
基金资助:
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(B201401103);河北省青年拔尖人才项目;河北省普通高等学校青年拔尖人才计划资助项目(BJ2017017)

Local structure of colloid and hydrogen bonding fluids near a semipermeable vesical membrane

ZHANG Meng, YIN Luping, ZHAO Meng, WANG Qianqian, LI Jiangtao, GU Fang

College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China

Received:2018-01-21 Online:2019-03-25 Published:2019-03-25

摘要/Abstract

摘要： 利用经典流体的密度泛函理论通过构建体系的巨势泛函,深入研究了受限于球形半透膜附近胶体-氢键流体的聚集态结构.分别选择氢键流体分子和胶体粒子作为溶剂和溶质分子.半透膜的存在限制了溶质分子的胶体粒子自由渗透.为了揭示体系的聚集态结构,首先根据巨势最小化原理计算了流体分子的平衡数密度分布.在此基础上,集中讨论了氢键键能、氢键官能度、可渗透组分的体相密度以及胶体-氢键流体尺寸比例等因素对半透膜附近流体聚集态结构的影响.结果表明:2组分的聚集态结构与这些因素密切相关,研究结果为考察微纳尺度下受限流体的聚集态和相态特征提供理论依据,旨在揭示相关因素对渗透过程的调控机制.

关键词: 氢键流体, 半透膜, 密度泛函理论

Abstract: The structure of a solution consisting of colloid particles and hydrogen bonding(HB)fluid separated by a semipermeable vesical membrane was investigated. The semipermeable membrane allows the free passage of hydrogen bonding fluid but not colloid particles. Firstly, based on the density functional theory the grand potential of the system and the equilibrium density distribution of the fluids near the membrane were obtained. In addition, the effects of HB energy, HB functionality, bulk fluid density and the size ratio of two species on the local structure were also discussed. It was shown that the equilibrium density and local structure of the two components were closely related to these factors, and it was expected that the present results were helpful to reveal the local structure in the mesoscopic scale and the infiltration of biophysical processes.

Key words: hydrogen bonding fluid, semipermeable membrane, density functional theory

中图分类号:

张梦,尹露萍,赵萌,王倩倩,李江涛,顾芳. 球形半透膜附近胶体-氢键流体聚集态结构的理论研究[J]. 河北大学学报(自然科学版), 2019, 39(2): 144-151.

ZHANG Meng, YIN Luping, ZHAO Meng, WANG Qianqian, LI Jiangtao, GU Fang. Local structure of colloid and hydrogen bonding fluids near a semipermeable vesical membrane[J]. Journal of Hebei University (Natural Science Edition), 2019, 39(2): 144-151.

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球形半透膜附近胶体-氢键流体聚集态结构的理论研究

Local structure of colloid and hydrogen bonding fluids near a semipermeable vesical membrane

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