Advanced computational nanomechanics / edited by Nuno Silvestre.

Format:

Book

Contributor:

Silvestre, Nuno, editor.

Series:

Wiley microsystem and nanotechnology series.

Microsystem and Nanotechnology Series

Language:

English

Subjects (All):

Nanotechnology--Mathematics.

Nanotechnology.

Nanoelectromechanical systems--Mathematical models.

Nanoelectromechanical systems.

Nanostructures--Mathematical models.

Nanostructures.

Micromechanics--Mathematics.

Micromechanics.

Physical Description:

1 online resource (328 p.)

Edition:

1st ed.

Place of Publication:

Chichester, West Sussex, England : Wiley, 2016.

Language Note:

English

Summary:

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

Contents:

Cover

Title Page

Copyright

Contents

List of Contributors

Series Preface

Preface

Chapter 1 Thermal Conductivity of Graphene and Its Polymer Nanocomposites: A Review

1.1 Introduction

1.2 Graphene

1.2.1 Introduction of Graphene

1.2.2 Properties of Graphene

1.2.3 Thermal Conductivity of Graphene

1.3 Thermal Conductivity of Graphene-Polymer Nanocomposites

1.3.1 Measurement of Thermal Conductivity of Nanocomposites

1.3.2 Modelling of Thermal Conductivity of Nanocomposites

1.3.3 Progress and Challenge for Graphene-Polymer Nanocomposites

1.3.4 Interfacial Thermal Resistance

1.3.5 Approaches for Reduction of Interfacial Thermal Resistance

1.4 Concluding Remarks

References

Chapter 2 Mechanics of CNT Network Materials

2.1 Introduction

2.1.1 Types of CNT Network Materials

2.1.2 Synthesis of CNT Network Materials

2.1.3 Applications

2.2 Experimental Studies on Mechanical Characterization of CNT Network Materials

2.2.1 Non-covalent CNT Network Materials

2.2.2 Covalently Bonded CNT Network Materials

2.3 Theoretical Approaches Toward CNT Network Modeling

2.3.1 Ordered CNT Networks

2.3.2 Randomly Organized CNT Networks

2.4 Molecular Dynamics Study of Heat-Welded CNT Network Materials

2.4.1 A Stochastic Algorithm for Modeling Heat-Welded Random CNT Network

2.4.2 Tensile Behavior of Heat-Welded CNT Networks

Chapter 3 Mechanics of Helical Carbon Nanomaterials

3.1 Introduction

3.1.1 Historical Background

3.1.2 Classification: Helical "Tube" or "Fiber"?

3.1.3 Fabrication and Characterization

3.2 Theory of HN-Tubes

3.2.1 Microscopic Model

3.2.2 Elastic Elongation

3.2.3 Giant Stretchability

3.2.4 Thermal Transport

3.3 Experiment of HN-Fibers

3.3.1 Axial Elongation

3.3.2 Axial Compression

3.3.3 Resonant Vibration.

3.3.4 Fracture Measurement

3.4 Perspective and Possible Applications

3.4.1 Reinforcement Fiber for Composites

3.4.2 Morphology Control in Synthesis

Chapter 4 Computational Nanomechanics Investigation Techniques

4.1 Introduction

4.2 Fundamentals of the Nanomechanics

4.2.1 Molecular Mechanics

4.2.2 Newtonian Mechanics

4.2.3 Lagrangian Equations of Motion

4.2.4 Hamilton Equations of a Γ-Space

4.3 Molecular Dynamics Method

4.3.1 Interatomic Potentials

4.3.2 Link Between Molecular Dynamics and Quantum Mechanics

4.3.3 Limitations of Molecular Dynamics Simulations

4.4 Tight Binding Method

4.5 Hartree-Fock and Related Methods

4.6 Density Functional Theory

4.7 Multiscale Simulation Methods

4.8 Conclusion

Chapter 5 Probabilistic Strength Theory of Carbon Nanotubes and Fibers

5.1 Introduction

5.2 A Probabilistic Strength Theory of CNTs

5.2.1 Asymptotic Strength Distribution of CNTs

5.2.2 Nonasymptotic Strength Distribution of CNTs

5.2.3 Incorporation of Physical and Virtual Testing Data

5.3 Strength Upscaling from CNTs to CNT Fibers

5.3.1 A Local Load Sharing Model

5.3.2 Interpretation of CNT Bundle Tensile Testing

5.3.3 Strength Upscaling Across CNT-Bundle-Fiber Scales

5.4 Conclusion

Chapter 6 Numerical Nanomechanics of Perfect and Defective Hetero-junction CNTs

6.1 Introduction

6.1.1 Literature Review: Mechanical Properties of Homogeneous CNTs

6.1.2 Literature Review: Mechanical Properties of Hetero-junction CNTs

6.2 Theory and Simulation

6.2.1 Atomic Geometry and Finite Element Simulation of Homogeneous CNTs

6.2.2 Atomic Geometry and Finite Element Simulation of Hetero-junction CNTs

6.2.3 Finite Element Simulation of Atomically Defective Hetero-junction CNTs

6.3 Results and Discussion.

6.3.1 Linear Elastic Properties of Perfect Hetero-junction CNTs

6.3.2 Linear Elastic Properties of Atomically Defective Hetero-junction CNTs

6.4 Conclusion

Chapter 7 A Methodology for the Prediction of Fracture Properties in Polymer Nanocomposites

7.1 Introduction

7.2 Literature Review

7.3 Atomistic J-Integral Evaluation Methodology

7.4 Atomistic J-Integral at Finite Temperature

7.5 Cohesive Contour-based Approach for J-Integral

7.6 Numerical Evaluation of Atomistic J-Integral

7.7 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet

7.8 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet at Finite Temperature (T = 300 K)

7.9 Atomistic J-Integral Calculation for a Center-Cracked Nanographene Platelet Using ReaxFF

7.10 Atomistic J-Integral Calculation for a Center-Cracked EPON 862 Model

7.11 Conclusions and Future Work

Acknowledgment

Chapter 8 Mechanical Characterization of 2D Nanomaterials and Composites

8.1 Discovering 2D in a 3D World

8.2 2D Nanostructures

8.2.1 Graphene

8.2.2 Graphynes and Graphene Allotropes

8.2.3 Silicene

8.2.4 Boron Nitride

8.2.5 Molybdenum Disulfide

8.2.6 Germanene, Stanene, and Phosphorene

8.3 Mechanical Assays

8.3.1 Experimental

8.3.2 Computational

8.4 Mechanical Properties and Characterization

8.4.1 Defining Stress

8.4.2 Uniaxial Stress, Plane Stress, and Plane Strain

8.4.3 Stiffness

8.4.4 Effect of Bond Density

8.4.5 Bending Rigidity

8.4.6 Adhesion

8.4.7 Self-Adhesion and Folding

8.5 Failure

8.5.1 Quantized Fracture Mechanics

8.5.2 Nanoscale Weibull Statistics

8.6 Multilayers and Composites

8.7 Conclusion

Chapter 9 The Effect of Chirality on the Mechanical Properties of Defective Carbon Nanotubes.

9.1 Introduction

9.2 Carbon Nanotubes, Their Molecular Structure and Bonding

9.2.1 Diameter and Chiral Angle

9.2.2 Bonding Speciality in CNTs

9.2.3 Defects in CNT Structure

9.3 Methods and Modelling

9.3.1 Simulation Method

9.3.2 Berendsen Thermostat

9.3.3 Second-Generation REBO Potential

9.3.4 C-C Non-bonding Potential

9.3.5 Method of Calculation

9.4 Results and Discussions

9.4.1 Results for SWCNTs

9.4.2 Results for SWCNT Bundle and MWCNTs

9.4.3 Chirality Dependence

9.5 Conclusions

Chapter 10 Mechanics of Thermal Transport in Mass-Disordered Nanostructures

10.1 Introduction

10.2 Equilibrium Molecular Dynamics to Understand Vibrational Spectra

10.3 Nonequilibrium Molecular Dynamics for Property Prediction

10.4 Quantum Mechanical Calculations for Phonon Dispersion Features

10.5 Mean-Field Approximation Model for Binary Mixtures

10.6 Materials Informatics for Design of Mass-Disordered Structures

10.7 Future Directions in Mass-Disordered Nanomaterials

Chapter 11 Thermal Boundary Resistance Effects in Carbon Nanotube Composites

11.1 Introduction

11.2 Background

11.3 Techniques to Enhance the Thermal Conductivity of CNT Nanocomposites

11.4 Dual-Walled CNTs and Composites with CNTs Encapsulated in Silica

11.4.1 Simulation Setup

11.4.2 Results

11.5 Discussion and Conclusions

Index

EULA.

Notes:

Description based upon print version of record.

Includes bibliographical references at the end of each chapters and index.

Description based on print version record.

ISBN:

9781119068914

1119068916

9781119068907

1119068908

OCLC:

935254539