Advanced Computational Nanomechanics

Nuno Silvestre is currently Associate Professor at the Department of Mechanical Engineering of IST - University of Lisbon, Portugal. He holds a PhD degree in Civil Engineering and has more than 20 years of experience in teaching, researching and consulting. His research interests include Nanomechanics, Simulation at Nanoscale, Stability of Thin-Walled Structures, Nonlinear Solid Mechanics and Computational Analysis of Materials and Structures. He has about 100 articles in peer reviewed journals and about 200 communications in international conferences. Professor Silvestre coordinated and participated in several funded R&D projects, supervised several PhD and MSc students and received many awards from international and national institutions in recognition for his scientific achievements. He is also an esteemed member of several scientific and technical committees, and member of 7 editorial boards of international journals.

Contains the latest research advances in computational nanomechanics in one comprehensive volume
* Covers computational tools used to simulate and analyse nanostructures
* Includes contributions from leading researchers
* Covers of new methodologies/tools applied to computational nanomechanics whilst also giving readers the new findings on carbon-based aggregates (graphene, carbon-nanotubes, nanocomposites)
* Evaluates the impact of nanoscale phenomena in materials

List of Contributors xi
 
Series Preface xiii
 
Preface xv
 
1 Thermal Conductivity of Graphene and Its Polymer Nanocomposites: A Review 1
Yingyan Zhang, Yu Wang, Chien Ming Wang and Yuantong Gu
 
1.1 Introduction 1
 
1.2 Graphene 1
 
1.2.1 Introduction of Graphene 1
 
1.2.2 Properties of Graphene 6
 
1.2.3 Thermal Conductivity of Graphene 7
 
1.3 Thermal Conductivity of Graphene-Polymer Nanocomposites 9
 
1.3.1 Measurement of Thermal Conductivity of Nanocomposites 9
 
1.3.2 Modelling of Thermal Conductivity of Nanocomposites 9
 
1.3.3 Progress and Challenge for Graphene-Polymer Nanocomposites 14
 
1.3.4 Interfacial Thermal Resistance 16
 
1.3.5 Approaches for Reduction of Interfacial Thermal Resistance 19
 
1.4 Concluding Remarks 22
 
References 22
 
2 Mechanics of CNT Network Materials 29
Mesut Kirca and Albert C. To
 
2.1 Introduction 29
 
2.1.1 Types of CNT Network Materials 30
 
2.1.2 Synthesis of CNT Network Materials 31
 
2.1.3 Applications 35
 
2.2 Experimental Studies on Mechanical Characterization of CNT Network Materials 39
 
2.2.1 Non-covalent CNT Network Materials 40
 
2.2.2 Covalently Bonded CNT Network Materials 45
 
2.3 Theoretical Approaches Toward CNT Network Modeling 48
 
2.3.1 Ordered CNT Networks 48
 
2.3.2 Randomly Organized CNT Networks 50
 
2.4 Molecular Dynamics Study of Heat-Welded CNT Network Materials 55
 
2.4.1 A Stochastic Algorithm for Modeling Heat-Welded Random CNT Network 56
 
2.4.2 Tensile Behavior of Heat-Welded CNT Networks 60
 
References 65
 
3 Mechanics of Helical Carbon Nanomaterials 71
Hiroyuki Shima and Yoshiyuki Suda
 
3.1 Introduction 71
 
3.1.1 Historical Background 71
 
3.1.2 Classification: Helical "Tube" or "Fiber"? 73
 
3.1.3 Fabrication and Characterization 74
 
3.2 Theory of HN-Tubes 76
 
3.2.1 Microscopic Model 76
 
3.2.2 Elastic Elongation 79
 
3.2.3 Giant Stretchability 80
 
3.2.4 Thermal Transport 82
 
3.3 Experiment of HN-Fibers 84
 
3.3.1 Axial Elongation 84
 
3.3.2 Axial Compression 87
 
3.3.3 Resonant Vibration 89
 
3.3.4 Fracture Measurement 92
 
3.4 Perspective and Possible Applications 93
 
3.4.1 Reinforcement Fiber for Composites 93
 
3.4.2 Morphology Control in Synthesis 93
 
References 94
 
4 Computational Nanomechanics Investigation Techniques 99
Ghasem Ghadyani and Moones Rahmandoust
 
4.1 Introduction 99
 
4.2 Fundamentals of the Nanomechanics 100
 
4.2.1 Molecular Mechanics 101
 
4.2.2 Newtonian Mechanics 101
 
4.2.3 Lagrangian Equations of Motion 102
 
4.2.4 Hamilton Equations of a Gamma-Space 104
 
4.3 Molecular Dynamics Method 106
 
4.3.1 Interatomic Potentials 106
 
4.3.2 Link Between Molecular Dynamics and Quantum Mechanics 112
 
4.3.3 Limitations of Molecular Dynamics Simulations 114
 
4.4 Tight Binding Method 115
 
4.5 Hartree-Fock and Related Methods 116
 
4.6 Density Functional Theory 118
 
4.7 Multiscale Simulation Methods 120
 
4.8 Conclusion 120
 
References 120
 
5 Probabilistic Strength Theory of Carbon Nanotubes and Fibers 123
Xi F. Xu and Irene J. Beyerlein
 
5.1 Introduction 123
 
5.2 A Probabilistic Strength Theory of CNTs 124
 
5.2.1 Asymptotic Strength Distribution of CNTs 124
 
5.2.2 Nonasymptotic Strength Distribution of CNTs 127
 
5.

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