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Produktbild: Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

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Beschreibung

The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing...

Beschreibung

The development of materials for clean and efficient energy generation and storage is one of the most rapidly developing, multi-disciplinary areas of contemporary science, driven primarily by concerns over global warming, diminishing fossil-fuel reserves, the need for energy security, and increasing consumer demand for portable electronics. Computational methods are now an integral and indispensable part of the materials characterisation and development process.
 
Computational Approaches to Energy Materials presents a detailed survey of current computational techniques for the development and optimization of energy materials, outlining their strengths, limitations, and future applications. The review of techniques includes current methodologies based on electronic structure, interatomic potential and hybrid methods. The methodological components are integrated into a comprehensive survey of applications, addressing the major themes in energy research.
 
Topics covered include:
 
* Introduction to computational methods and approaches
* Modelling materials for energy generation applications: solar energy and nuclear energy
* Modelling materials for storage applications: batteries and hydrogen
* Modelling materials for energy conversion applications: fuel cells, heterogeneous catalysis and solid-state lighting
* Nanostructures for energy applications
 
This full colour text is an accessible introduction for newcomers to the field, and a valuable reference source for experienced researchers working on computational techniques and their application to energy materials.

Produktdetails

Einband

Gebundene Ausgabe
Erscheinungsdatum

11.06.2013
Herausgeber Richard Catlow + weitere
Verlag John Wiley & Sons Inc

Produktdetails

Einband

Gebundene Ausgabe
Erscheinungsdatum

11.06.2013
Herausgeber
Verlag John Wiley & Sons Inc
Seitenzahl

318
Maße (L/B/H)

25,1/17,2/2,2 cm
Gewicht

755 g
Auflage

1. Auflage
Sprache

Englisch
ISBN

978-1-119-95093-6
Herstelleradresse

Libri GmbH
Europaallee 1
36244 Bad Hersfeld
DE

Email: gpsr@libri.de

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  • Produktbild: Computational Approaches to Energy Materials
  • About the Editors xi
     
    List of Contributors xiii
     
    Preface xv
     
    Acknowledgments xvii
     
    1 Computational Techniques 1
    C. Richard A. Catlow, Alexey A. Sokol, and Aron Walsh
     
    1.1 Introduction 1
     
    1.2 Atomistic Simulations 1
     
    1.2.1 Basic Concepts 1
     
    1.2.2 Parameterization 3
     
    1.2.3 Parameter Sets 3
     
    1.2.4 Implementation 4
     
    1.3 Electronic Structure Techniques 6
     
    1.3.1 Wavefunction Methods 8
     
    1.3.1.1 Hartree-Fock Theory 9
     
    1.3.1.2 Post-Hartree-Fock Approaches 10
     
    1.3.1.3 Semi-empirical Wavefunction Methods 11
     
    1.3.2 Density Functional Theory 12
     
    1.3.2.1 Exchange-Correlation Functionals 12
     
    1.3.2.2 Semi-empirical Density Functional Approaches 14
     
    1.3.3 Excited States 15
     
    1.4 Multiscale Approaches 15
     
    1.4.1 Hybrid QM/MM Embedding Techniques 16
     
    1.4.2 Beyond Atomistic Models 17
     
    1.5 Boundary Conditions 19
     
    1.6 Point-Defect Simulations 21
     
    1.6.1 Mott-Littleton Approach 21
     
    1.6.2 Periodic Supercell Approach 24
     
    1.7 Summary 25
     
    References 25
     
    2 Energy Generation: Solar Energy 29
    Silvana Botti and Julien Vidal
     
    2.1 Thin-Film Photovoltaics 29
     
    2.2 First-Principles Methods for Electronic Excitations 32
     
    2.2.1 Hedin's Equations and the GW Approximation 34
     
    2.2.2 Hybrid Functionals 38
     
    2.2.3 Bethe-Salpeter Equation 40
     
    2.2.4 Model Kernels for TDDFT 41
     
    2.3 Examples of Applications 42
     
    2.3.1 Cu-Based Thin-Film Absorbers 43
     
    2.3.2 Delafossite Transparent Conductive Oxides 54
     
    2.4 Conclusions 60
     
    References 61
     
    3 Energy Generation: Nuclear Energy 71
    Dorothy Duffy
     
    3.1 Introduction 71
     
    3.2 Radiation Effects in Nuclear Materials 72
     
    3.2.1 Fission 72
     
    3.2.1.1 Structural Materials 73
     
    3.2.1.2 Fuel 76
     
    3.2.1.3 Cladding 79
     
    3.2.2 Fusion 80
     
    3.2.2.1 Structural Materials 81
     
    3.2.2.2 Plasma-Facing Materials 82
     
    3.2.3 Waste Disposal 83
     
    3.3 Modeling Radiation Effects 85
     
    3.3.1 BCA Modeling 86
     
    3.3.2 Molecular Dynamics 87
     
    3.3.2.1 Cascade Simulations 87
     
    3.3.2.2 Sputtering Simulations 93
     
    3.3.3 Monte Carlo Simulations 94
     
    3.3.3.1 Kinetic Monte Carlo 95
     
    3.3.3.2 Object Kinetic Monte Carlo 96
     
    3.3.3.3 Transition Rates 97
     
    3.3.3.4 Examples 98
     
    3.3.4 Cluster Dynamics 99
     
    3.3.4.1 Examples 99
     
    3.3.4.2 Comparison with OKMC 100
     
    3.3.5 Density Functional Theory 101
     
    3.3.5.1 Interatomic Potentials 101
     
    3.3.5.2 Transition Rates 102
     
    3.4 Summary and Outlook 102
     
    References 104
     
    4 Energy Storage: Rechargeable Lithium Batteries 109
    M. Saiful Islam and Craig A.J. Fisher
     
    4.1 Introduction 109
     
    4.2 Overview of Computational Approaches 110
     
    4.3 Li-Ion Batteries 112
     
    4.4 Cell Voltages and Structural Phase Stability 113
     
    4.5 Li-Ion Diffusion and Defect Properties 116
     
    4.6 Surfaces and Morphology 121
     
    4.7 Current Trends and Future Directions 124
     
    4.8 Concluding Remarks 125
     
    References 125
     
    5 Energy Storage: Hydrogen 131
    Viet-Duc Le and Yong-Hyun Kim
     
    5.1 Introduction 131
     
    5.2 Computational Approach in Hydrogen Storage Research 133
     
    5.3 Chemisorption Approach 133
     
    5.4 Physisorption Approach 136
     
    5.5 Spillover Approach 138
     
    5.6 Kubas-Type Approach 138