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研究生： 簡宏澤
Chien, Hung-Tse
論文名稱： 利用分子模擬探討混合離子對雙親分子對雙層膜的熱相行為的影響
Effects of Ion Pair Amphiphile Mixture on The Bilayer's Thermotropic Phase Behavior: Molecular Dynamics Simulation Study
指導教授： 許梅娟
Syu, Mei-Jywan
學位類別： 碩士
Master
系所名稱： 工學院 - 化學工程學系
Department of Chemical Engineering
論文出版年： 2023
畢業學年度： 111
語文別： 英文
論文頁數： 111
中文關鍵詞： 分子動力學 、離子對雙親分子 、相變溫度 、不對稱結構混合物
外文關鍵詞： molecular dynamics simulation, ion pair amphiphiles, phase transition temperature, asymmetric structural mixtures
相關次數： 點閱：103  下載：0 
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    • 摘要 I ABSTRACT II Table of Contents V List of Tables VII List of Figures VIII List of Symbols XV CHAPTER 1 INTRODUCTION 1 1.1 Liposomes as drug Carriers 1 1.2 Hyperthermia Treatment 4 1.3 Thermo-Sensitive Liposomes 6 1.4 Ion Pair Amphiphiles 8 1.5 Motivation 11 CHAPTER 2 LITERATURE REVIEW 12 2.1 Bilayer Thermotropic Phase Behavior 12 2.1.1. Thermo-Responsive Liposomes & Catanionic Vesicle 16 2.2 Experimental Technique to Identify Bilayer Phases 18 2.2.1. Differential Scanning Calorimetric (DSC) 18 2.2.2. Dynamic Light Scattering (DLS) 21 2.2.3. Fourier-Transform Infrared Spectroscopy (FTIR) 24 2.3 Common Strategies for Tm Modulation 27 2.3.1. Mixing of Lipids with Different Total Carbon Numbers 27 2.3.2. Mixtures with asymmetric carbon chains 30 2.4 Theoretical Model for Thermotropic Phase Behavior of Bilayer 33 2.5 Molecular Simulation of the Bilayer System 37 2.5.1. MD on Lipid Phase Study 37 2.5.2. MD Simulation of IPA Bilayer 39 CHAPTER 3 METHODOLOGY 43 3.1 Research Framework 43 3.2 IPA System 45 3.3 Molecular Dynamics Simulation Details 48 3.4 Advanced Sampling of Phase Transition Temperature 49 3.5 Bilayer Structural & Mechanical Properties 53 3.5.1. Lateral Molecular Area 53 3.5.2. Gauche Fraction, XGau 53 3.5.3. Alkyl Chain Tilt Angle distribution, P(mathbit{ heta}) 54 3.5.4. Packing Density 55 3.5.5. Molecular Tilt Modulus, mathbit{chi} 56 3.5.6. Area expansion modulus, KA 57 3.6 Theoretical Model for Liquid-Gel Phase Transition 57 3.6.1. Flexible Strings Model 57 3.6.2. Liquid-Gel Phase Transition in Lipid Bilayers 63 CHAPTER 4 RESULTS AND DISCUSSION 64 4.1 Tm with four mixtures 64 4.1.1. DSC Thermogram 64 4.1.2. Mixing Behavior 68 4.1.3. The Impact of the Variables Denoted as <N> and <∆N> 70 4.2 IPA Mixture Structural & Mechanical Properties 72 4.2.1. Structural Properties on Ld phase 72 4.2.2. Mechanical Properties on Ld phase 75 4.2.3. Phase and Phase Transition Temperature 77 4.2.4. Structural Properties on Gel Phase 79 4.2.5. Mechanical Properties on Gel Phase 82 4.2.6. Packing Density and Phase Transition Temperature 84 4.3 Theoretical Model 87 4.3.1. The Selection and Definition of Parameters 87 4.3.2. Calculate the Tm of the One-component IPA Bilayer 89 4.3.3. Calculate the Tm of the IPA Mixture Bilayer 94 CHAPTER 5 CONCLUSION 101 References 104

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