Modeling, characterization and production of nanomaterials electronics, photonics and energy applications /
Nano-scale materials have unique electronic, optical, and chemical properties which make them attractive for a new generation of devices. Part one of Modeling, Characterization, and Production of Nanomaterials: Electronics, Photonics and Energy Applications covers modeling techniques incorporating q...
| Other Authors: | Tewary, Vinod,, Zhang, Yong,, ScienceDirect (Online service) |
|---|---|
| Format: | eBook |
| Language: | English |
| Published: |
Cambridge, UK :
Woodhead Publishing,
2015.
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| Physical Description: |
1 online resource. |
| Series: |
Woodhead Publishing series in electronic and optical materials ;
no. 73. |
| Subjects: |
Table of Contents:
- Front Cover; Modeling, Characterization and Production of Nanomaterials: Electronics, Photonics and Energy Applications; Copyright; Contents; List of contributors; Woodhead Publishing Series in Electronic and Optical Materials; Part One: Modeling techniques for nanomaterials; Chapter 1: Multiscale modeling of nanomaterials: recent developments and future prospects; 1.1. Introduction; 1.2. Methods; 1.2.1. Quantum mechanics; 1.2.1.1. Introduction; 1.2.1.2. Hartree-Fock theory; 1.2.1.3. Electron-correlated methods; 1.2.1.4. Density functional theory; 1.2.1.5. Other methods.
- 1.2.2. Classical mechanics1.2.2.1. Molecular mechanics; 1.2.2.2. Molecular dynamics; 1.2.2.3. Monte Carlo; 1.2.2.4. Forcefields; 1.2.2.5. Applications of classical tools to nanomaterials; 1.2.3. Mesoscale; 1.2.3.1. Models; 1.2.3.2. Forcefields; 1.2.3.3. Potentials; 1.2.3.4. Dynamics; 1.2.3.5. Parameterization; 1.2.4. Multiscale modeling; 1.2.4.1. Hierarchical methods; 1.2.4.2. Hybrid methods; 1.2.4.3. QM/MM; 1.3. Nanomaterials; 1.3.1. Polymer nanocomposites; 1.3.2. Inorganic nanostructures; 1.3.2.1. Zeolites; 1.3.2.2. Metal-organic frameworks (MOFs); 1.3.2.3. Catalysts; 1.3.3. Soft matter.
- 1.3.3.1. Lipids1.3.3.2. Surfactants and polymers; 1.3.3.3. Peptide assemblies; 1.4. Application examples; 1.4.1. Polymer nanodielectrics; 1.4.2. Lithium-ion batteries; 1.4.3. Reinforced resins for aerospace; 1.5. Conclusion; References; Chapter 2: Multiscale Green's functions for modeling of nanomaterials ; 2.1. Introduction; 2.1.1. Need for bridging length scales; 2.1.2. Bridging the time scales; 2.1.3. Application; 2.2. Green's function method: the basics; 2.3. Discrete lattice model of a solid; 2.4. Lattice statics Greens function; 2.5. Multiscale Green's function.
- 2.6. Causal Green's function for temporal modeling2.7. Application to 2D graphene; 2.8. Conclusions and future work; Acknowledgments; References; Chapter 3: Numerical simulation of nanoscale systems and materials; 3.1. Introduction; 3.2. Molecular statics and dynamics: an overview; 3.3. Static calculations of strain due to interface; 3.4. Dynamic calculations of kinetic frictional properties; 3.5. Fundamental properties of dynamic ripples in graphene; 3.6. Conclusions and general remarks; Disclaimer; Acknowledgments; References; Part Two: Characterization techniques for nanomaterials.
- Chapter 4: TEM studies of nanostructures4.1. Introduction; 4.2. Polarity determination and stacking faults of 1D ZnO nanostructures; 4.2.1. Polarity determination in 1D ZnO nanostructures; 4.2.2. Stacking-fault-induced growth of ultrathin ZnO nanobelts; 4.3. Structure analysis of superlattice nanowire by TEM: a case of SnO2 (ZnO:Sn)n nanowire; 4.4. TEM analysis of 1D nanoheterostructure; 4.4.1. Axially heterostructured nanowires; 4.4.2. Coaxial core-shell nanowires; 4.4.2.1. Highly lattice-mismatched ZnO/ZnSe and ZnO/ZnS core-shell nanowires.