Nanoscale energy transport and harvesting : a computational sStudy

Title:

Publication Information:

Singapore : Pan Stanford Publishing, 2015

Physical Description:

xiii, 215 p. : ill. ; 24 cm.

ISBN:

9789814463027

Abstract:

Energy transport and conversion in nanoscale structures is a rapidly expanding area of science. It looks set to make a significant impact on human life and, with numerous commercial developments emerging, will become a major academic topic over the coming years. Owing to the difficulty in experimental measurement, computational simulation has become a powerful tool in the study of nanoscale energy transport and harvesting. This book provides an introduction to the current computational technology and discusses the applications of nanostructures in renewable energy and the associated research topics. It will be useful for theorists, experimentalists, and graduate-level students who want to explore this new field of research. The book addresses the currently used computational technologies and their applications in study of nanoscale energy transport and conversion. With content relevant to both academic and commercial viewpoints, it will interest researchers and postgraduates as well as consultants in the renewable energy industry.

Subject Term:

Nanotechnology

Renewable energy sources

Added Author:

Zhang, Gang,

Available:*

Library	Item Barcode	Call Number	Material Type	Item Category 1	Status
Searching... PSZ JB	30000010341916	TA418.9.N35 N3668 2015	Open Access Book	Book	Searching... Unknown

On Order

Summary

This book provides an introduction to the current computational technology and discusses the applications of nanostructures in renewable energy and the associated research topics. It will be useful for theorists, experimentalists, and graduate-level students who want to explore this new field of research. The book addresses the currently used computational technologies and their applications in study of nanoscale energy transport and conversion. With content relevant to both academic and commercial viewpoints, it will interest researchers and postgraduates as well as consultants in the renewable energy industry.

Author Notes

Prof. Gang Zhang is senior scientist and group manager in the Institute of High Performance Computing, Aast;STAR, Singapore. Before joining the IHPC, he was a full professor at Peking University, China. He received his BS and PhD in physics from Tsinghua University in 1998 and 2002, respectively. He is a world-recognized expert in the electrical and thermal property simulation of nanomaterials. He developed several novel approaches for molecular dynamic and quantum chemistry simulations. He has authored or co-authored more than 10 invited reviews and book chapters. His research has gained him international recognition and media highlight. He is the recipient of the Outstanding Ph.D. Thesis Award in Tsinghua University (2002), Singapore Millennium Foundation Fellowship (2002 2004), IME Excellence Award (2008), and Excellence Award in Computational Physics, Chinese Physical Society (2012 Autumn Meeting).

Jie Chen and Gang Zhang and Baowen LiTakahiro Yamamoto and Kenji Sasooka and Satoshi WotanabeYong Xu and Wenhui DuanZhong-Xiang Xie and Ke-Qiu ChenHai-Peng Li and Rui-Qin Zhang

Preface	p. ix
1 Molecular Dynamics Simulations for Computing Thermal Conductivity of Nanomaterials	p. 1
1.1 Introduction to Molecular Dynamics	p. 1
1.2 Force Field Potential	p. 4
1.2.1 Pair Potential	p. 4
1.2.2 Many-Body Potential	p. 6
1.2.3 Mixing Rule	p. 8
1.3 Integration of the Equations of Motion	p. 8
1.4 Temperature in Molecular Dynamics	p. 10
1.4.1 Heat Bath	p. 10
1.4.2 Quantum Correction	p. 11
1.5 Non-equilibrium Molecular Dynamics	p. 15
1.5.1 Background	p. 15
1.5.2 Effects of Heat Bath	p. 18
1.5.3 Some Applications	p. 27
1.6 Equilibrium Molecular Dynamics	p. 32
1.6.1 Green-Kubo Formula	p. 32
1.6.2 Different Implementations	p. 36
1.6.3 Determination of Cut-Off Time	p. 41
1.6.4 Some Applications	p. 44
2 Non-equilibrium Phonon Green's Function Simulation and Its Application to Carbon Nanotubes	p. 59
2.1 Introduction: Thermal Transport at Nanoscale	p. 59
2.2 Theory of Nanoscale Phonon Transport	p. 60
2.2.1 Landauer Theory of Phonon Transport	p. 60
2.2.2 Ballistic Phonon Transport and Quantization of Thermal Conductance	p. 63
2.2.3 Non-equilibrium Green's Function Method for Phonon Transport	p. 65
2.3 Application of Landauer-NEGF Method to Carbon Nanotube	p. 70
2.3.1 Phonons in Carbon Nanotube	p. 70
2.3.2 Thermal Conductance Reduction by Defect Scattering	p. 72
2.3.3 Isotope Effects on Thermal Transport in Carbon Nanotubes	p. 76
2.3.3.1 Characteristic lengths: mean free path and localization length	p. 76
2.3.3.2 Universal phonon-transmission fluctuation	p. 79
2.3.3.3 Anderson localization of phonons	p. 80
2.4 Concluding Remarks	p. 81
3 Thermal Conduction of Graphene	p. 91
3.1 Basic Concepts of Quantum Thermal Transport	p. 91
3.1.1 Thermal-Transport Carriers	p. 91
3.1.2 Fundamental Length Scales of Thermal Transport	p. 92
3.1.2.1 The characteristic wavelength of phonon ¿	p. 92
3.1.2.2 The phonon mean free path l	p. 92
3.1.3 Different Transport Regions	p. 94
3.1.4 The Landauer Formalism	p. 94
3.1.5 Quantized Thermal Conductance	p. 96
3.2 The Non-equilibrium Green's Function Method	p. 98
3.2.1 Hamiltonian of Thermal-Transport Systems	p. 98
3.2.2 The NEGF Formalism	p. 100
3.2.2.1 Six real-time Green's functions	p. 101
3.2.2.2 The Dyson equation	p. 103
3.2.2.3 Basic equations of NEGF	p. 103
3.2.2.4 Work flow of NEGF	p. 105
3.2.3 NEGF and Thermal-Transport Properties	p. 106
3.2.3.1 Phonon DOS	p. 107
3.2.3.2 Thermal current	p. 108
3.2.4 Thermal Conductance and Phonon Transmission	p. 109
3.2.5 The NEGF Method and the Landauer Formalism	p. 110
3.2.6 First-Principles-Based NEGF	p. 111
3.3 Thermal Conduction of Graphene: Experiment	p. 112
3.4 Thermal Conduction of Graphene: Theory	p. 115
3.4.1 Graphene Nanoribbons	p. 116
3.4.2 Origin of High Thermal Conductivity in Graphene	p. 124
3.4.2.1 Ballistic thermal conductance of graphene	p. 125
3.4.2.2 Long phonon mean free path in graphene	p. 129
3.4.3 Thermal Transport in Graphene-Based Devices	p. 130
3.4.3.1 Contact geometry	p. 134
3.4.3.2 Ribbon width	p. 135
3.4.3.3 Edge shape	p. 140
3.4.3.4 Connection angle	p. 141
3.4.3.5 Graphene quantum dots	p. 141
4 Ballistic Thermal Transport by Phonons at Low Temperatures in Low-Dimensional Quantum Structures	p. 149
4.1 Introduction	p. 150
4.2 Formalism	p. 153
4.2.1 Landauer Formula for the Thermal Conductance	p. 153
4.2.2 Continuum Elastic Model	p. 156
4.2.3 Scattering-Matrix Method	p. 158
4.3 Properties of Low-Temperature Ballistic Thermal Transport by Phonons in Low-Dimensional Quantum Structures	p. 170
4.3.1 Properties of Ballistic Thermal Transport in 2D Quantum Structures	p. 170
4.3.2 Ballistic Thermal-Transport Properties in 2D Three-Terminal Quantum Structures	p. 176
4.3.3 Properties of Ballistic Thermal Transport in 3D Quantum Structures	p. 178
4.3.4 Ballistic Thermal Transport Contributed by the Coupled P-SV Waves in Low-Dimensional Quantum Structures	p. 180
4.4 Summary	p. 180
5 Surface Functionalization-Induced Thermal Conductivity Attenuation in Silicon Nanowires: A Molecular Dynamics Study	p. 189
5.1 Introduction	p. 190
5.2 Model and Method	p. 193
5.2.1 Structural Model	p. 193
5.2.2 Green-Kubo MD Method	p. 194
5.3 Surface Hydrogenation Effect on the Thermal Conductivity of SiNWs	p. 196
5.4 Surface Nitrogenation Effect on the Thermal Conductivity of SiNWs	p. 198
5.5 Conclusions and Remarks	p. 201
Index	p. 207

Available:*

On Order

Summary

Summary

Author Notes

Table of Contents