本文選題：氫鍵流體 + 半透膜��； 參考：《河北大學(xué)》2017年碩士論文

【摘要】：氫鍵流體在自然界中普遍存在,并在生物、化工、物理、醫(yī)藥和超分子領(lǐng)域有著重要應(yīng)用。氫鍵流體具有一般流體的近程有序和遠(yuǎn)程無序的特征,同時(shí)也是較為復(fù)雜的非均相流體,其在介觀尺度下具有特殊結(jié)構(gòu)和性質(zhì)。眾所周知,滲透壓問題在生物生理過程中起著至關(guān)重要的作用。有鑒于此,深入理解介觀尺度下復(fù)雜流體的聚集態(tài)結(jié)構(gòu)與滲透壓具有重要意義。本文基于經(jīng)典流體的密度泛函理論(DFT)以及改進(jìn)的基本度量理論(MFMT),研究了介觀尺度下半透膜附近膠體—?dú)滏I流體的聚集態(tài)結(jié)構(gòu)和滲透壓。在研究中,選取理想化半透膜模型作為研究體系,半透膜僅允許作為溶劑的氫鍵流體通過而不允許作為溶質(zhì)的膠體粒子通過。在具體計(jì)算時(shí),首先構(gòu)建以流體分子數(shù)密度為變量的體系巨勢泛函,并利用巨勢最小原理得到體系平衡密度分布,根據(jù)所獲得的平衡密度分布進(jìn)一步研究了體系滲透壓。深入討論了兩組分體相密度、分子尺寸比例、氫鍵作用等因素對流體聚集態(tài)結(jié)構(gòu)和滲透壓的影響。研究結(jié)果旨在為進(jìn)一步揭示受限流體聚集態(tài)結(jié)構(gòu)和生物生理過程中滲透現(xiàn)象提供可能的理論線索。本文共四個部分,主要內(nèi)容如下:第1章:緒論。本章主要介紹了論文的研究背景和意義,具體包括氫鍵流體、滲透壓的性質(zhì)及其重要意義,同時(shí)簡要回顧了經(jīng)典流體密度泛函理論的發(fā)展歷程并給出了硬球部分自由能泛函的理論表達(dá)式。第2章:單壁半透膜附近膠體—?dú)滏I流體的聚集態(tài)結(jié)構(gòu)及滲透壓研究。本章詳細(xì)研究了單壁半透膜附近膠體—?dú)滏I流體的聚集態(tài)結(jié)構(gòu)。首先給出了研究模型及體系氫鍵部分的自由能泛函理論表達(dá)式,并依據(jù)密度泛函理論得到不同條件下單壁半透膜附近膠體—?dú)滏I混合流體的平衡密度分布,進(jìn)而根據(jù)計(jì)算結(jié)果分析了體系聚集態(tài)結(jié)構(gòu)。作為應(yīng)用進(jìn)一步計(jì)算了體系的滲透壓。深入討論了氫鍵作用(氫鍵作用強(qiáng)度及氫鍵官能度)、體相密度、分子尺寸比例等因素對流體聚集態(tài)結(jié)構(gòu)及體系滲透壓的影響。第3章:球形半透膜附近膠體—?dú)滏I流體聚集態(tài)結(jié)構(gòu)。本章主要研究了球形半透膜附近的膠體—?dú)滏I流體的平衡密度分布,并探討了各組分體相密度、分子尺寸、氫鍵強(qiáng)度、官能度以及球腔尺寸等因素對受限流體聚集態(tài)結(jié)構(gòu)的具體影響。第4章:總結(jié)與展望。對本文所做工作進(jìn)行了總結(jié),并對后續(xù)工作及相關(guān)領(lǐng)域的發(fā)展前景作了簡要說明。
[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.
【學(xué)位授予單位】：河北大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：O641.3

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