목차

Chapter Ⅰ Introduction and Background 1
1.1 Carbon nanotubes based polymeric composites 1
1.1.1 Carbon nanotube (CNT) 1
1.1.2 Polymeric matrix-based composites 5
1.1.3 Interphase between carbon nanotubes and polymer matrix 8
1.2 Molecular dynamics simulation 10
1.2.1 Concept of Molecular dynamics (MD) simulation 10
1.2.2 MD simulations for nanocomposites 13
1.2.3 Interfacial property analysis using MD simulations 14
1.3 Continuum-based model for nanocomposites 15
1.4 Objective of present study 18
Chapter Ⅱ An Estimation of interfacial shear strength of carbon nanotube-epoxy composites 20
2.1 Introduction 20
2.2 Molecular dynamics simulations 23
2.2.1. Potential equations 23
2.2.2. Pull out simulation 25
2.2.3. Simulation details 27
2.3 Analytical interphase model: Mechanical properties 29
2.3.1 Basic assumptions 29
2.3.2 Derived equations 31
2.4 Results and Discussion 33
2.4.1 Effects of an embedded surface area 33
2.4.2 Effects of the functionalization of CNTs 38
2.5 Conclusion 42
Chapter Ⅲ Analysis of the influence of interphase characteristics on thermal conduction in surface-modified carbon nanotube -reinforced composites using an analytical model 43
3.1 Introduction 43
3.2 All atom-based molecular dynamics simulation 47
3.2.1. Non-equilibrium molecular dynamics simulation 47
3.2.2. Equilibrium molecular dynamics 50
3.2.3. Simulation details 51
3.3 Continuum-based analytical model 54
3.3.1 Assumptions 54
3.3.2 Thermal resistance theory based analytical model 58
3.4 Results and Discussion 63
3.4.1 Interphase characteristics 63
3.4.2 Effective thermal conductivities of CNTs and matrix 69
3.4.3 Thermal conductivity prediction using an analytical model 76
3.5 Conclusion 82
Chapter Ⅳ Effects of nitrogen-doped carbon nanotubes on mechanical and thermal properties of nanocomposites: A molecular dynamics study 84
4.1 Introduction 84
4.2 Molecular dynamics simulations 86
4.2.1. Pull out simulations 86
4.2.2. Heat flow simulations 89
4.2.3. Simulation details 90
4.3 Results and discussion 93
4.3.1 Interfacial shear strengths and mechanical properties 93
4.3.2 Interfacial thermal properties and thermal conductivities 101
4.4 Conclusion 109
Chapter Ⅴ Conclusions 111
References 114
Abstract in Korean 135