球腔中氢键流体的吸附-解吸附转变:表面调控研究

doi:10.7503/cjcu20160078

高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (9): 1710.doi: 10.7503/cjcu20160078

球腔中氢键流体的吸附-解吸附转变:表面调控研究

李江涛¹, 刘书静^1,², 顾芳¹(), 王海军^1,³()

1. 河北大学化学与环境科学学院, 保定 071002
2. 河北农业大学理学院, 保定 071001
3. 河北大学河北省化学生物学重点实验室, 保定 071002

收稿日期:2016-01-30 出版日期:2016-09-10 发布日期:2016-08-17
作者简介:联系人简介: 顾芳, 女, 博士, 副教授, 主要从事高分子凝聚态理论研究. E-mail:fanggu@hbu.edu.cn;王海军, 男, 博士, 教授, 博士生导师, 主要从事高分子凝聚态理论研究. E-mail:whj@hbu.edu.cn
基金资助:
国家自然科学基金(批准号: 21374028, 21306034)、河北省自然科学基金(批准号:B2014201103)、河北省高等学校科学技术研究项目(批准号:QN20131079)及河北省青年拔尖人才项目资助

Adsorption-desorption of Hydrogen Bonding Fluid Confined in a Spherical Cavity: the Role of Surface Regulation^†

LI Jiangtao¹, LIU Shujing², GU Fang^1,^*(), WANG Haijun^1,^3,^*()

1. College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China
2. College of Science, Agricultural University of Hebei, Baoding 071001, China
3. Chemical Biology Key Laboratory of Hebei Province, Heibei University, Baoding 071002, China

Received:2016-01-30 Online:2016-09-10 Published:2016-08-17
Contact: GU Fang,WANG Haijun E-mail:fanggu@hbu.edu.cn;whj@hbu.edu.cn
Supported by:
† Supported by the National Natural Science Foundation of China(Nos.21374028, 21306034), the Natural Science Foundation of Hebei Province, China(No.B2014201103), the Youth Foundation from Educational Committee of Hebei Province, China(No.QN20131079) and the Project for Top Young Talent of Hebei Province, China

摘要/Abstract

摘要：

集中讨论了球形微腔表面对腔中氢键流体相态结构的调控机制. 为了揭示微腔表面对腔中氢键流体相平衡的影响, 首先根据吸附-解吸附原理并利用经典流体的密度泛函理论计算了微腔中氢键流体的平衡密度分布, 进而通过吸附-解吸附等温线及巨势等温线绘制出体系的相图. 在此基础上, 重点考察了球腔尺寸、表面作用强度和作用力程对氢键流体毛细凝聚及层化转变的影响. 结果表明, 这些因素可以有效地调控体系毛细凝聚和层化转变的临界约化温度、临界密度和相区大小等特征, 从而阐明了表面调控的主要机制. 研究结果为设计相关吸附材料提供了理论参考.

关键词: 氢键流体, 吸附-解吸附, 毛细凝聚, 层化转变, 相平衡

Abstract:

The effect of surface regulation on the phase behavior of hydrogen bonding(HB) fluid confined in a nano-spherical cavity was investigated by phase equilibrium thermodynamics. We tried to reveal the important role of cavity surface playing in the adsorption-desorption transition of confined HB fluid when the fluid-surface interaction is a square-well potential. In this study, density functional theory for classical fluids was used together with the modified fundamental measure theory. It was found that the cavity surface could give rise to significant effects on the critical temperatures, critical densities and phase regions of layering transition and capillary condensation. As a result, one can regulate the phase equilibria and aggregated state of the HB fluid by changing the strength and range of fluid-surface interaction and the radius of spherical cavity. It is expected that the present study is helpful to design related adsorption materials or to study the phase behavior of nano-fluids.

Key words: Hydrogen bonding fluid, Adsorption-desorption, Capillary condensation, Layering transition, Phase equilibria

中图分类号:

O641

TrendMD:

李江涛, 刘书静, 顾芳, 王海军. 球腔中氢键流体的吸附-解吸附转变:表面调控研究. 高等学校化学学报, 2016, 37(9): 1710.

LI Jiangtao, LIU Shujing, GU Fang, WANG Haijun. Adsorption-desorption of Hydrogen Bonding Fluid Confined in a Spherical Cavity: the Role of Surface Regulation^†. Chem. J. Chinese Universities, 2016, 37(9): 1710.

图/表 7

Fig.1 Adsorption-desorption isotherms and the corresponding grand potential isotherms for Hydrogen bonding(HB) fluid of A2D2 type Condition: R=7.5σ; λ=0.75; T*=3.3; εsw/ε=25.

Fig.2 Adsorption-desorption isotherms for HB fluid of A2D2 type for different T* Condition: R=7.5σ; λ=0.75; εsw/ε=25, where T* from left to right is 3.2 to 3.8 with interval of 0.1.

Fig.3 Density profiles of gas-like(hollow line) and liquid-like(solid line) HB fluid of A2D2 type for different strengthen parameters R=7.5σ; λ=0.5; T*=3.6, εsw/ε: ◇ ◆ 10; □ ■ 15; △ ▲ 20; ○ ● 25.

Fig.4 Density profiles of gas-like(hallow line) and liquid-like(solid line) HB fluid of A2D2 type for different range parameters λ R=7.5σ; λ=15; T*=3.6, λ: ○ ● 0.25; □ ■ 0.50; △ ▲ 0.75.

Fig.5 Phase diagram of confined HB fluid of A2D2 type for different R values Condition: εsw/ε=25; λ=0.75.

Fig.6 Phase diagram of confined HB fluid of A2D2 type for different εsw/ε values Condition: R=7.5σ; λ=0.75.

Fig.7 Phase diagram of confined HB fluid of A2D2 type for different λ values Condition: R=7.5σ, εsw/ε=25.

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球腔中氢键流体的吸附-解吸附转变:表面调控研究

Adsorption-desorption of Hydrogen Bonding Fluid Confined in a Spherical Cavity: the Role of Surface Regulation^†

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球腔中氢键流体的吸附-解吸附转变:表面调控研究

Adsorption-desorption of Hydrogen Bonding Fluid Confined in a Spherical Cavity: the Role of Surface Regulation†

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Adsorption-desorption of Hydrogen Bonding Fluid Confined in a Spherical Cavity: the Role of Surface Regulation^†