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.

• List of Contributors xiSeries Preface xiiiPreface xv1 Thermal Conductivity of Graphene and Its Polymer Nanocomposites: A Review 1Yingyan Zhang, Yu Wang, Chien Ming Wang and Yuantong Gu1.1 Introduction 11.2 Graphene 11.2.1 Introduction of Graphene 11.2.2 Properties of Graphene 61.2.3 Thermal Conductivity of Graphene 71.3 Thermal Conductivity of Graphene–Polymer Nanocomposites 91.3.1 Measurement of Thermal Conductivity of Nanocomposites 91.3.2 Modelling of Thermal Conductivity of Nanocomposites 91.3.3 Progress and Challenge for Graphene–Polymer Nanocomposites 141.3.4 Interfacial Thermal Resistance 161.3.5 Approaches for Reduction of Interfacial Thermal Resistance 191.4 Concluding Remarks 22References 222 Mechanics of CNT Network Materials 29Mesut Kirca and Albert C. To2.1 Introduction 292.1.1 Types of CNT Network Materials 302.1.2 Synthesis of CNT Network Materials 312.1.3 Applications 352.2 Experimental Studies on Mechanical Characterization of CNT Network Materials 392.2.1 Non-covalent CNT Network Materials 402.2.2 Covalently Bonded CNT Network Materials 452.3 Theoretical Approaches Toward CNT Network Modeling 482.3.1 Ordered CNT Networks 482.3.2 Randomly Organized CNT Networks 502.4 Molecular Dynamics Study of Heat-Welded CNT Network Materials 552.4.1 A Stochastic Algorithm for Modeling Heat-Welded Random CNT Network 562.4.2 Tensile Behavior of Heat-Welded CNT Networks 60References 653 Mechanics of Helical Carbon Nanomaterials 71Hiroyuki Shima and Yoshiyuki Suda3.1 Introduction 713.1.1 Historical Background 713.1.2 Classification: Helical “Tube” or “Fiber”? 733.1.3 Fabrication and Characterization 743.2 Theory of HN-Tubes 763.2.1 Microscopic Model 763.2.2 Elastic Elongation 793.2.3 Giant Stretchability 803.2.4 Thermal Transport 823.3 Experiment of HN-Fibers 843.3.1 Axial Elongation 843.3.2 Axial Compression 873.3.3 Resonant Vibration 893.3.4 Fracture Measurement 923.4 Perspective and Possible Applications 933.4.1 Reinforcement Fiber for Composites 933.4.2 Morphology Control in Synthesis 93References 944 Computational Nanomechanics Investigation Techniques 99Ghasem Ghadyani and Moones Rahmandoust4.1 Introduction 994.2 Fundamentals of the Nanomechanics 1004.2.1 Molecular Mechanics 1014.2.2 Newtonian Mechanics 1014.2.3 Lagrangian Equations of Motion 1024.2.4 Hamilton Equations of a Γ-Space 1044.3 Molecular Dynamics Method 1064.3.1 Interatomic Potentials 1064.3.2 Link Between Molecular Dynamics and Quantum Mechanics 1124.3.3 Limitations of Molecular Dynamics Simulations 1144.4 Tight Binding Method 1154.5 Hartree–Fock and Related Methods 1164.6 Density Functional Theory 1184.7 Multiscale Simulation Methods 1204.8 Conclusion 120References 1205 Probabilistic Strength Theory of Carbon Nanotubes and Fibers 123Xi F. Xu and Irene J. Beyerlein5.1 Introduction 1235.2 A Probabilistic Strength Theory of CNTs 1245.2.1 Asymptotic Strength Distribution of CNTs 1245.2.2 Nonasymptotic Strength Distribution of CNTs 1275.2.3 Incorporation of Physical and Virtual Testing Data 1305.3 Strength Upscaling from CNTs to CNT Fibers 1355.3.1 A Local Load Sharing Model 1365.3.2 Interpretation of CNT Bundle Tensile Testing 1395.3.3 Strength Upscaling Across CNT-Bundle-Fiber Scales 1415.4 Conclusion 145References 1456 Numerical Nanomechanics of Perfect and Defective Hetero-junction CNTs 147Ali Ghavamian, Moones Rahmandoust and Andreas Öchsner6.1 Introduction 1476.1.1 Literature Review: Mechanical Properties of Homogeneous CNTs 1476.1.2 Literature Review: Mechanical Properties of Hetero-junction CNTs 1506.2 Theory and Simulation 1526.2.1 Atomic Geometry and Finite Element Simulation of Homogeneous CNTs 1526.2.2 Atomic Geometry and Finite Element Simulation of Hetero-junction CNTs 1536.2.3 Finite Element Simulation of Atomically Defective Hetero-junction CNTs 1556.3 Results and Discussion 1566.3.1 Linear Elastic Properties of Perfect Hetero-junction CNTs 1566.3.2 Linear Elastic Properties of Atomically Defective Hetero-junction CNTs 1626.4 Conclusion 164References 1717 A Methodology for the Prediction of Fracture Properties in Polymer Nanocomposites 175Samit Roy and Avinash Akepati7.1 Introduction 1757.2 Literature Review 1757.3 Atomistic J-Integral Evaluation Methodology 1767.4 Atomistic J-Integral at Finite Temperature 1817.5 Cohesive Contour-based Approach for J-Integral 1847.6 Numerical Evaluation of Atomistic J-Integral 1857.7 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet 1877.8 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet at Finite Temperature (T = 300 K) 1907.9 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet Using ReaxFF 1927.10 Atomistic J-Integral Calculation for a Center-Cracked EPON 862 Model 1947.11 Conclusions and Future Work 197Acknowledgment 198References 1998 Mechanical Characterization of 2D Nanomaterials and Composites 201Ruth E. Roman, Nicola M. Pugno and Steven W. Cranford8.1 Discovering 2D in a 3D World 2018.2 2D Nanostructures 2038.2.1 Graphene 2038.2.2 Graphynes and Graphene Allotropes 2048.2.3 Silicene 2058.2.4 Boron Nitride 2068.2.5 Molybdenum Disulfide 2078.2.6 Germanene, Stanene, and Phosphorene 2088.3 Mechanical Assays 2108.3.1 Experimental 2108.3.2 Computational 2118.4 Mechanical Properties and Characterization 2128.4.1 Defining Stress 2138.4.2 Uniaxial Stress, Plane Stress, and Plane Strain 2148.4.3 Stiffness 2168.4.4 Effect of Bond Density 2188.4.5 Bending Rigidity 2198.4.6 Adhesion 2228.4.7 Self-Adhesion and Folding 2258.5 Failure 2278.5.1 Quantized Fracture Mechanics 2288.5.2 Nanoscale Weibull Statistics 2318.6 Multilayers and Composites 2338.7 Conclusion 236Acknowledgment 236References 2379 The Effect of Chirality on the Mechanical Properties of Defective Carbon Nanotubes 243Keka Talukdar9.1 Introduction 2439.2 Carbon Nanotubes, Their Molecular Structure and Bonding 2459.2.1 Diameter and Chiral Angle 2459.2.2 Bonding Speciality in CNTs 2469.2.3 Defects in CNT Structure 2469.3 Methods and Modelling 2479.3.1 Simulation Method 2479.3.2 Berendsen Thermostat 2489.3.3 Second-Generation REBO Potential 2499.3.4 C–C Non-bonding Potential 2519.3.5 Method of Calculation 2519.4 Results and Discussions 2519.4.1 Results for SWCNTs 2519.4.2 Results for SWCNT Bundle and MWCNTs 2559.4.3 Chirality Dependence 2609.5 Conclusions 262References 26310 Mechanics of Thermal Transport in Mass-Disordered Nanostructures 265Ganesh Balasubramanian10.1 Introduction 26510.2 Equilibrium Molecular Dynamics to Understand Vibrational Spectra 26610.3 Nonequilibrium Molecular Dynamics for Property Prediction 26810.4 Quantum Mechanical Calculations for Phonon Dispersion Features 27010.5 Mean-Field Approximation Model for Binary Mixtures 27210.6 Materials Informatics for Design of Mass-Disordered Structures 27510.7 Future Directions in Mass-Disordered Nanomaterials 278References 27911 Thermal Boundary Resistance Effects in Carbon Nanotube Composites 281Dimitrios V. Papavassiliou, Khoa Bui and Huong Nguyen11.1 Introduction 28111.2 Background 28211.3 Techniques to Enhance the Thermal Conductivity of CNT Nanocomposites 28511.4 Dual-Walled CNTs and Composites with CNTs Encapsulated in Silica 28611.4.1 Simulation Setup 28711.4.2 Results 28911.5 Discussion and Conclusions 291Acknowledgment 291References 291Index 295