Modeling, Characterization and Production of Nanomaterials : Electronics, Photonics and Energy Applications.

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