介观尺度下氢键流体聚集态结构及渗透压研究

发布时间：2018-04-14 00:38

本文选题：氢键流体 + 半透膜　；参考：《河北大学》2017年硕士论文

【摘要】：氢键流体在自然界中普遍存在,并在生物、化工、物理、医药和超分子领域有着重要应用。氢键流体具有一般流体的近程有序和远程无序的特征,同时也是较为复杂的非均相流体,其在介观尺度下具有特殊结构和性质。众所周知,渗透压问题在生物生理过程中起着至关重要的作用。有鉴于此,深入理解介观尺度下复杂流体的聚集态结构与渗透压具有重要意义。本文基于经典流体的密度泛函理论(DFT)以及改进的基本度量理论(MFMT),研究了介观尺度下半透膜附近胶体—氢键流体的聚集态结构和渗透压。在研究中,选取理想化半透膜模型作为研究体系,半透膜仅允许作为溶剂的氢键流体通过而不允许作为溶质的胶体粒子通过。在具体计算时,首先构建以流体分子数密度为变量的体系巨势泛函,并利用巨势最小原理得到体系平衡密度分布,根据所获得的平衡密度分布进一步研究了体系渗透压。深入讨论了两组分体相密度、分子尺寸比例、氢键作用等因素对流体聚集态结构和渗透压的影响。研究结果旨在为进一步揭示受限流体聚集态结构和生物生理过程中渗透现象提供可能的理论线索。本文共四个部分,主要内容如下:第1章:绪论。本章主要介绍了论文的研究背景和意义,具体包括氢键流体、渗透压的性质及其重要意义,同时简要回顾了经典流体密度泛函理论的发展历程并给出了硬球部分自由能泛函的理论表达式。第2章:单壁半透膜附近胶体—氢键流体的聚集态结构及渗透压研究。本章详细研究了单壁半透膜附近胶体—氢键流体的聚集态结构。首先给出了研究模型及体系氢键部分的自由能泛函理论表达式,并依据密度泛函理论得到不同条件下单壁半透膜附近胶体—氢键混合流体的平衡密度分布,进而根据计算结果分析了体系聚集态结构。作为应用进一步计算了体系的渗透压。深入讨论了氢键作用(氢键作用强度及氢键官能度)、体相密度、分子尺寸比例等因素对流体聚集态结构及体系渗透压的影响。第3章:球形半透膜附近胶体—氢键流体聚集态结构。本章主要研究了球形半透膜附近的胶体—氢键流体的平衡密度分布,并探讨了各组分体相密度、分子尺寸、氢键强度、官能度以及球腔尺寸等因素对受限流体聚集态结构的具体影响。第4章:总结与展望。对本文所做工作进行了总结,并对后续工作及相关领域的发展前景作了简要说明。
[Abstract]:Hydrogen bonded fluids are ubiquitous in nature and have important applications in biological, chemical, physical, pharmaceutical and supramolecular fields.Hydrogen-bonded fluid has the characteristics of short-range order and long-range disorder of general fluid, and is also a more complex heterogeneous fluid, which has special structure and properties in mesoscopic scale.As we all know, osmotic pressure plays an important role in biophysiology.In view of this, it is important to understand the aggregation state structure and osmotic pressure of complex fluid on mesoscopic scale.Based on the density functional theory (DFT) of classical fluids and the modified basic metric theory (MFMTT), the aggregation structure and osmotic pressure of colloidal hydrogen-bond fluids near semi-permeable films at mesoscopic scale have been studied in this paper.In the study, the idealized semi-permeable membrane model was chosen as the research system. The semi-permeable membrane was only allowed to pass through the hydrogen bonded fluid as a solvent, but not to the colloidal particles as the solute.In the concrete calculation, the system potential functional with the fluid molecular number density as the variable is first constructed, and the equilibrium density distribution of the system is obtained by using the giant potential minimization principle, and the osmotic pressure of the system is further studied according to the obtained equilibrium density distribution.The effects of phase density, molecular size ratio and hydrogen bonding on the structure and osmotic pressure of the fluid were discussed.The results are intended to provide theoretical clues for further revealing the structure of confined fluid aggregates and osmotic phenomena in biophysiological processes.This article has four parts, the main contents are as follows: chapter 1: introduction.This chapter mainly introduces the research background and significance of the thesis, including hydrogen bonding fluid, properties of osmotic pressure and its significance.At the same time, the development of the classical fluid density functional theory is briefly reviewed and the theoretical expression of the hard sphere partial free energy functional is given.Chapter 2: the aggregation structure and osmotic pressure of colloid-hydrogen bond fluid near single-wall semi-permeable membrane.In this chapter, the aggregation structure of colloid-hydrogen bond fluid near single-wall semi-permeable film is studied in detail.First, the free energy functional expressions of the hydrogen bond part of the system are given, and the equilibrium density distribution of the colloidal hydrogen bond mixed fluid near the semi-permeable film of the order wall is obtained according to the density functional theory.Furthermore, the structure of the aggregate state of the system is analyzed according to the calculated results.The osmotic pressure of the system was further calculated as an application.The effects of hydrogen bonding (hydrogen bond strength, hydrogen bond functionalities), bulk density and molecular size ratio on the structure of fluid aggregation and osmotic pressure of the system were discussed.Chapter 3: the aggregation structure of colloid-hydrogen-bond fluid near the spherical semi-permeable film.In this chapter, the equilibrium density distribution of colloid-hydrogen bond fluid near the spherical semi-permeable film is studied, and the phase density, molecular size and hydrogen bond strength of each component are discussed.The effects of the functionalities and the size of the spherical cavity on the structure of confined fluid aggregates.Chapter 4: summary and prospect.The work done in this paper is summarized, and the development prospects of the following work and related fields are briefly described.
【学位授予单位】：河北大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：O641.3

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