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¡¾Ó¢ÃÀ×îÐÂÊé¼®¡¿¡¶Nanoscale Energy Transport and Harvesting_A Computational Study¡·¡¾ÒÑËÑË÷£¬ÎÞÖØ¸´¡¿


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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.
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1 Molecular Dynamics Simulations for Computing Thermal Conductivity of Nanomaterials 1
1.1 Introduction to Molecular Dynamics 1
1.2 Force Field Potential 4
1.3 Integration of the Equations of Motion 8
1.4 Temperature in Molecular Dynamics 10
1.5 Non-equilibrium Molecular Dynamics 15
1.6 Equilibrium Molecular Dynamics 32

2 Non-equilibrium Phonon Green¡¯s Function Simulation and
Its Application to Carbon Nanotubes 59
Takahiro Yamamoto, Kenji Sasaoka, and Satoshi Watanabe
2.1 Introduction: Thermal Transport at Nanoscale 59
2.2 Theory of Nanoscale Phonon Transport 60
2.3 Application of Landauer¨CNEGF Method to Carbon Nanotube 70
2.4 Concluding Remarks 81

3 Thermal Conduction of Graphene 91
3.1 Basic Concepts of Quantum Thermal Transport 91
3.2 The Non-equilibrium Green¡¯s Function Method 98
3.3 Thermal Conduction of Graphene: Experiment 112
3.4 Thermal Conduction of Graphene: Theory 115

4 Ballistic Thermal Transport by Phonons at Low Temperatures in Low-Dimensional Quantum Structures 149
4.1 Introduction 150
4.2 Formalism 153
4.3 Properties of Low-Temperature Ballistic Thermal Transport by Phonons in Low-Dimensional Quantum Structures 170
4.4 Summary 180

5 Surface Functionalization¨CInduced Thermal Conductivity Attenuation in Silicon Nanowires: A Molecular Dynamics Study 189
5.1 Introduction 190
5.2 Model and Method 193
5.3 Surface Hydrogenation Effect on the Thermal Conductivity of SiNWs 196
5.4 Surface Nitrogenation Effect on the Thermal Conductivity of SiNWs 198
5.5 Conclusions and Remarks 201
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