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研究生： 邱子恆
Chiu, Tzu-Heng
論文名稱： 透過多尺度模擬分析鋰離子電池充放電過程中電解質和電極界面的離子傳輸和極化現象
Probing the Ion Transports and Polarization at Electrolyte/Cathode Interface within Lithium-Ion Batteries during the Charging/Discharging Processes via Multi-Scale Simulation
指導教授： 邱繼正
Chiu, Chi-Cheng
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： 108
中文關鍵詞： 鋰離子電池 、分子動力學 、動態蒙地卡羅 、功能型黏著劑
外文關鍵詞： Lithium-ion battery, Molecular dynamics, Kinetic Monte Carlo, Functional Binder
相關次數： 點閱：62  下載：0 
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    • 摘要 I Abstract II Acknowledgements IV Table of Contents V List of Tables VIII List of Figures IX Chapter 1 Introduction 1 1.1 Lithium-Ion Battery History 1 1.2 Working Principle of Lithium-Ion Battery 3 1.3 Cathode 4 1.4 Anode 6 1.5 Binders 8 1.6 Electrolyte 9 1.7 Motivation 11 Chapter 2 Literature Review 13 2.1 Electrolyte 13 2.1.1 Liquid Electrolytes 13 2.1.2 Solid Electrolytes 14 2.2 Binder 17 2.2.1 Polyvinylidene Difluoride(PVDF) 18 2.2.2 Poly(ethylene oxide)(PEO) 19 2.2.3 Poly(styrene sulfonate)(PSS) 21 2.3 Theoretical Description of Electrode/Electrolyte Interface 23 2.4 Simulation of Electrode/Electrolyte Interface 28 Chapter 3 Method 30 3.1 Framework 30 3.2 Model System (Molecular Dynamics) 32 3.3 Polymer 34 3.4 LiFePO4 34 3.5 MD Simulation Details 36 3.6 Structural Properties 39 3.6.1 Number Density Profiles 39 3.6.2 Radial Distribution Function (RDF) 39 3.6.3 Lithium ion Coordination Number 40 3.6.4 Electric Field and Electrostatic Potential 40 3.7 Dynamical Properties 41 3.7.1 Mean Squared Displacement and Diffusion Coefficient 41 3.7.2 Li+ Flux 41 3.7.3 Local Resistivity and Interfacial Impedance 42 3.8 kMC 43 3.8.1 Theory 43 3.8.2 System setup 44 3.8.3 Implementing Binder Effect 46 Chapter 4 Result and Discussion 48 4.1 Liquid Electrolyte/Cathode Interface under Constant Voltage Condition 48 4.1.1 Analysis in Equilibrium 48 4.1.2 Morphology on Liquid Electrolyte/Cathode Interface in Non- equilibrium 53 4.1.3 Li+ Dynamical Properties in Non-Equilibrium 60 4.2 Solid Polymer Electrolyte/Cathode Interface under Constant Voltage Condition 65 4.2.1 Analysis in Equilibrium 65 4.2.2 Morphology on Solid Polymer Electrolyte/Cathode Interface in Non-equilibrium 70 4.2.3 Li+ Dynamical Properties in Non-equilibrium 77 4.3 Binder Effect under Constant Current Condition 82 4.3.1 COMSOL Validation 82 4.3.2 Liquid Electrolyte/Cathode Interface 83 4.3.3 Solid Polymer Electrolyte/Cathode Interface 92 Chapter 5 Conclusion 100 Reference 103

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