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研究生：	黃威碩 Huang, Wei-Shuo
論文名稱：	以分子模擬探討鋰離子電池中複合型電解質的陶瓷/高分子界面之離子傳遞機制 Lithium-Ion Transport Mechanism at The Ceramics/Polymer Interface within Composite Polymer Electrolyte for Lithium-Ion Battery: A Molecular Dynamics Simulation Study
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：	82
中文關鍵詞：	鋰離子電池、複合型電解質、分子動力學模擬
外文關鍵詞：	Lithium-Ion Batteries, Composite Electrolyte, Molecule Dynamics Simulations
相關次數：	點閱：31 下載：0
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摘要 I 
Abstract III
Acknowledgments V
Table of Contents VI
List of Tables IX
List of Figures XI
Chapter 1 Introduction 1
1       Lithium-Ion Batteries (LIBs) History and Development 1
2       Working Principle of LIBs 3 
3       Components of LIBs 4
4       Motivation 7
Chapter 2 Literature Review 8 
1       Electrolytes in Lithium-Ion Battery 8
2       Application of Polymer Electrolytes in LIBs 8
2.1    Poly Ethylene Oxide (PEO) 8
2.2    Improvement Technique 10 
3       Application of Ceramic Solid Electrolytes in LIBs 12
3.1    Garnet type 12
3.2    NASICON type 12 
4       Composite Electrolytes in LIBs 13 
4.1    Inert Fillers 14 
4.2    Active Fillers 14 
4.3    Li+ Transport Mechanisms 16 
5       Simulation of Composite Electrolyte 18 
5.1    Li+ Pathway 18 
5.2    Interfacial Dynamics 19
Chapter 3 Method 21
1       Research Framework 21
2       Polymer Electrolyte Model 22 
2.1    PEO 23
2.2    PEO-POSS Cross-linked Structure  24
3       LATP Model 25 
4       Equilibrium Simulations 26 
4.1    Bulk Polymer Electrolytes 26 
4.2    Ceramics Solid Electrolytes 26
4.3    Composite Electrolytes 27 
5       Non-Equilibrium Simulations 28 
6       Structural Properties 30 
6.1    Number Density Profiles 30 
6.2    Radial Distribution Function (RDF) 31
6.3    Li+ Coordination Number 31
7       Dynamical Properties 32 
7.1    Mean Squared Displacement and Self Diffusion Coefficient 32 
7.2    Transference Number 32 
7.3    Ionic Conductivity 32
7.4    Li+ Flux 33 
7.5    Li+ mobility 33 
7.6    Local Resistivity and Interfacial Impedance 34 
7.7    Autocorrelation Function of Dihedral-Angle 34 
Chapter 4 Results and Discussion 36 
1       Polymer Electrolytes System 36 
1.1    Pure PEO Polymer 36 
1.2    Li+ transport within Polymer Electrolytes 39 
1.3    Effect of POSS 42 
2       Ceramic Solid Electrolytes System 44
2.1    LATP in Crystalline phase 45 
2.2    LATP with Grain Boundaries47 
3       Composite Electrolytes System: Comparison on LATP Structures 50 
3.1    Structural Properties 51 
3.2    Dynamical Properties 53 
4       Composite Electrolytes System: Comparison on Polymer Electrolyte 56 
4.1    Structural Properties 56 
4.2    Dynamical Properties 59 
5       Composite Electrolytes System: Non-Equilibrium Condition 63 
5.1    Parallel to LATP/Polymer Interface 64 
5.2    Perpendicular to LATP/Polymer Interface 66 
5.3    Ion Transport Impedance 69 
Chapter 5 Conclusion 73 
Reference 75
                                    

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