对称性破缺对介观尺度下氢键流体相平衡的调控研究

项目名称： 对称性破缺对介观尺度下氢键流体相平衡的调控研究

项目编号： No.21306034

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 化学工业

项目作者： 顾芳

作者单位： 河北大学

项目金额： 25万元

中文摘要： 氢键流体是一种典型的多尺度、非均相体系, 其中的热力学相和几何相相互耦合, 呈现出丰富的相态结构. 本项目拟利用经典流体的密度泛函理论对微腔中氢键流体在对称性发生破缺情况下的聚集态结构、相平衡及其相关物理化学特征予以研究. 研究中的对称性破缺主要包括因空间、外场以及分子偶极相互作用所致的对称性破缺. 研究内容主要涵盖: (1). 氢键流体在对称性破缺情况下的聚集态结构、相平衡行为及其相关物理化学特征; (2). 对称性破缺条件下, 氢键流体的几何相与热力学相之间的相互关系; (3). 氢键流体中Janus胶体粒子间的耗尽势. 研究旨在探索对称性破缺对典型微腔中氢键流体物理化学特征的影响, 从而深化有关氢键流体相态结构和相行为的认知, 为研究化学、化工、物理、生物和材料科学等领域中氢键流体的重要作用提供可能的理论线索.

中文关键词： 氢键流体；对称性破缺；相平衡；补丁粒子；密度泛函理论

英文摘要： Hydrogen bonding fluid is a typical kind of inhomogeneous and multi-scale system in which exists the interplay between the geometrical phase and thermodynamic phase. Such system usually displays very rich phase behaviors because various clusters of fluid molecules can be formed by hydrogen bonds. In this proposal, the aggregated structure, phase equilibria and some fundamental properties of hydrogen bonding fluid in the case of broken symmetry are investigated in terms of density functional theory for classical fluids. In detail, the broken symmetries under study are mainly induced by the confined microcavity, external field and the dipole interaction between molecules, which would be the focus of the present project. The main problems to be discussed in this project are given as follows. First, the aggregated structure, phase equilibria and some fundamental physical properties of hydrogen bonding fluid in the case of broken symmetry mentioned above. Second, the relationship between the geometrical phases and thermodynamic phases, where the geometrical phases are referred to the sol phase and gel phase, respectively. Third, the depletion potential between Janus colloid particles immersed in a hydrogen bonding fluid. The project aims to reveal the influences of broken symmetry on the aggregated structures and pha

英文关键词： Hydrogen Bonding Fluid；Broken Symmetry；Phase Equilibria；Patchy Particle；Density Functional Theory