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研究生： 何安娜
Ianatul - Khoiroh
論文名稱： 含聚乙二醇衍生物與醇類雙成分寡聚物溶液之汽液平衡研究
Vapor-Liquid Equilibrium of Binary Oligmeric Solutions Containing PEG Derivatives and Alcohols
指導教授： 李明哲
Ming-Jer Lee
口試委員: 諶玉真
Yu-Jane Sheng
杜建勳
Chien-Hsiun Tu
李夢輝
Meng-Hui Li
林祥泰
Shiang-Tai Lin
林河木
Ho-Mu Lin
學位類別： 博士
Doctor
系所名稱： 工程學院 - 化學工程系
Department of Chemical Engineering
論文出版年： 2012
畢業學年度： 100
語文別： 英文
論文頁數： 201
中文關鍵詞： Zero-Shear Rate Viscosity 、Density 、GROMACS 、Molecular Dynamics Simulations 、NRTL 、UNIQUAC 、Alcohols 、Oligomers 、PEGs 、Vapor-Liquid Equilibria 、Solvation Free Energy 、Intermolecular Interactions 、Average Number of Hydrogen Bonds 、Radial Distribution Function 、Radius of Gyration
外文關鍵詞： Zero-Shear Rate Viscosity, Density, GROMACS, Molecular Dynamics Simulations, NRTL, UNIQUAC, Alcohols, Oligomers, PEGs, Vapor-Liquid Equilibria, Solvation Free Energy, Intermolecular Interactions, Average Number of Hydrogen Bonds, Radial Distribution Function, Radius of Gyration
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    • 摘 要

    本研究主要的重點在於在量測含聚乙二醇衍生物與醇類之高分子溶液雙成分系統 : PEGML + 甲醇、PEGML + 乙醇、PEGML + 異丙醇、PEGML + 第二丁醇、PEGML + 第三丁醇、PEGML + 正戊醇、PEGOPE + 第二丁醇、PEGOPE + 第三丁醇、PEGOPE + 正戊醇、PEGMOE + 第二丁醇、PEGMOE + 第三丁醇及PEGMOE + 正戊醇的汽液相平衡數據。每組雙成分系統，寡聚物的莫耳分率介於0.099到0.432之間共含四個進料組成。每個進料組成在恆溫下測量其平衡壓力而得到P-T-x數據。實驗係在一高溫高壓反應釜中進行，並量取溫度介於321.0 K至437.1 K之間的飽和蒸氣壓數據。此種設備及量測方法的優點在於對黏度較高的樣品如高分子溶液而言，較多簡單且容易操作，可操作的溫度與壓力範圍寬廣，且所得到的數據的準確度也不遜於其他現成的量測技術。各系統之飽和蒸汽壓與溫度的關係以Antoine的半經驗式關聯，而模式中之係數則是由非線性迴歸求得。UNIQUAC及NRTL活性係數模式被用來實驗數據的關聯，這兩個模式進而被用於計算溶劑在不同溫度下的活性，計算結果可觀察各系統偏離理想溶液之程度，也和由實驗數據所求得的活性值做一比較。
    此外，本研究也透過分子動力模擬利用GROMACS套裝軟體探討PEGML分別在水及醇類（甲醇、乙醇、異丙醇、第二丁醇、第三丁醇及正戊醇）的靜態與動態性質。這些雙成分系統分別使用OPLS-AA模式來模擬PEGML與醇類分子的力場而SPC/E模式則用來模擬水分子的力場。從恆溫恆壓條件下模擬所得的密度值與實驗值比較，以便確認模擬時所使用之力場的合適性，而混合物的黏度則是使用NEMD模擬法來估算。為了更瞭解PEGML分子與溶劑間的交互作用，我們藉由MD模擬結果來分析氫鍵、靜電作用及凡德瓦等的交互作用能量。我們更進一步以FEP的手法估算溶合自由能，其中自由能的差值是由BAR法求取。此外，這些雙成分系統中結構與物性間之關係也從分子模擬的結果獲取，這些訊息包括徑向分佈函數與旋轉半徑等，由這些資料有助於我們從分子層面來瞭解這些溶液的行為。

    ABSTRACT

    The present work focuses on the vapor-liquid equilibrium (VLE) measurements for polymeric solutions containing polyethylene glycol (PEG) derivatives and alcohols: polyethylene glycol monolaurate (PEGML) + methanol, PEGML + ethanol, PEGML + 2-propanol, PEGML + 2-butanol, PEGML + tert-butanol, PEGML + 1-pentanol, polyethylene glycol mono-4-octylphenyl ether (PEGOPE) + 2-butanol, PEGOPE + tert-butanol, PEGOPE + 1-pentanol, polyethylene glycol monooleyl ether (PEGMOE) + 2-butanol, PEGMOE + tert-butanol, and PEGMOE + 1-pentanol. For each binary system, four feed compositions were studied over the concentration range from 0.099 to 0.432 of oligomers in mole fractions. With a given feed composition, equilibrium pressures were measured at constant temperatures to obtain p-T-x data. The saturated pressures data are measured at temperatures ranging from (320.0 to 437.1) K by using an autoclave apparatus. The advantages of this apparatus and method are the simplicity and ease of operation for viscous samples like polymer solutions, wide range of temperature and pressure operation, while the accuracy of the data obtained could be matched by other available techniques. The relationship between the saturated pressure and temperature was obtained from the empirical Antoine equation, in which the constants were determined by nonlinear regression. Two activity coefficient models, the universal quasichemical (UNIQUAC) model and the nonrandom two-liquid (NRTL) model, were applied to correlate the experimental data. These two thermodynamic models were further used to calculate solvent activities at various temperatures to observe the deviation from ideal behavior and compare with the values obtained from experimental results.
    Additionally, we explore the static and dynamical properties of PEGML in water and in alcohols (methanol, ethanol, 2-propanol, 2-butanol, tert-butanol, and 1-pentanol), through molecular dynamics (MD) simulation by using the Groningen Machine for Chemical Simulation (GROMACS) software package. The binary systems were simulated using the OPLS-AA (optimized potentials for liquid simulations, all-atom) force field for PEGML and alcohol molecules and water was modeled using the SPC/E (extended simple point charge) model. From the isothermal-isobaric (NpT, constant number of particles, constant pressure, and constant temperature), we extracted the densities for simulated systems and compare the values to those from experimental results in order to confirm the validity of the selected force fields. Dynamic aspect of the mixture behavior is inferred from the calculated shear viscosity which was computed by using non-equilibrium molecular dynamics (NEMD) simulations. To gain more insight to the nature of interactions between PEGML molecule and solvents, we analyzed the hydrogen-bonds, the electrostatic (Couloumb) interactions, and the van der Waals (Lennard-Jones) interactions energies extracted from MD simulations. The results were further strengthened by computing the solvation free energy by employing the free energy perturbation (FEP) approach. In this method, the free energy difference was computed by using the Bennet Acceptance Ratio (BAR) method. Moreover, the structural features were simulated in order to gain more understanding of the solution behavior at the molecular level, including the radial distribution functions and the radius of gyration for all the binary systems under investigation.

    CONTENTS Abstract I Acknowledgements V List of Figures IX List of Tables XIII List of Schemes XV CHAPTER 1 Introduction 1 1.1 Polyethylene Glycol and Its Derivatives 1 1.2 Vapor-Liquid Equilibria of Polymer Solutions 3 1.2.1 Equation of State Models 5 1.2.2 Activity Coefficient Models 6 1.2.3 Literature Review 7 1.3 Measurement Techniques in Vapor-Liquid Equilibria of Polymer Solutions 9 1.3.1 Vapor Pressure Measurement 9 1.3.2 Isopiestic Method 10 1.3.3 Inverse Gas Chromatography 10 1.3.4 Membrane Osmometry 11 1.4 Aim of the Study 15 1.5 Survey of the Contents 17 CHAPTER 2 Experimental Section 19 2.1 Materials 19 2.2 Vapor Liqud Equilibria Measurements 20 2.2.1 Apparatus 20 2.2.2 Procedures 21 2.3 Density Measurements 22 CHAPTER 3 Experimental Results and Correlations 27 3.1 Densities and Vapor Pressures of Solvents 28 3.2 Saturated Pressures for Oligomeric Materials Containing Alcohols 29 3.3 Correlations from the Antoine Equation 30 3.4 Correlations from the Activity Coefficient Models 32 3.4.1 The UNIQUAC Model 33 3.4.2 The NRTL Model 34 3.4.3 Correlation Results 35 CHAPTER 4 Molecular Dynamics Simulations of Structural and Thermodynamic Properties Polyethylene Glycol Monolaurate with Water or Alcohols 83 4.1 Basic Concept 83 4.1.1 Potential Function 86 4.1.2 Molecular Dynamics Limitations 89 4.2 Computational Details 91 4.2.1 (Equilibrium) Molecular Dynamics Simulation 91 4.2.2 Non-Equilibrium Molecular Dynamics Simulation 93 4.2.3 Solvation Free Energy of Calculation 93 4.3 Simulation Results 94 4.3.1 Density 95 4.3.2 Viscosity 95 4.3.3 Intermolecular Interaction and Solvent Distribution 98 4.3.4 Free Energy of Solvation 101 4.3.5 Radius of Gyration 107 CHAPTER 5 Conclusions 123 References 125 Appendix 145 List of Publications 173 Nomenclatures 175 Biographical Data 179

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