Energy Landscapes of Nanoscale Systems

1st Edition, Volume 21 - June 8, 2022
Imprint: Elsevier
Editor: David J. Wales
Language: English
Paperback ISBN:
9 7 8 - 0 - 1 2 - 8 2 4 4 0 6 - 7
eBook ISBN:
9 7 8 - 0 - 3 2 3 - 8 5 2 8 5 - 2

Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge… Read more

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Energy Landscapes of Nanoscale Systems provides a snapshot of the state-of-the-art in energy landscapes theory and applications. The book's chapters reflect diversity and knowledge transfer that is a key strength of the energy landscape approach. To reflect the breadth of this field, contributions include applications for clusters, biomolecules, crystal structure prediction and glassy materials. Chapters highlighting new methodologies, especially enhanced sampling techniques are included. In particular, the development and application of global optimization for structure prediction, methods for treating broken ergodicity on multifunnel landscapes, and treatment of rare event dynamics that reflect the state-of-the-art are featured.

This book is an important reference source for materials scientists and energy engineers who want to understand more about how nanotechnology applies to the energy landscape approach. This volume is dedicated to Prof. Roy L. Johnston, who was formerly Co-Editor of the Frontiers of Nanoscience series, and who passed away in 2019.

Cover image
Title page
Table of Contents
Copyright
Contributors
Foreword
Preface
References
Chapter 1: The energy landscape perspective: cutting a Gordian knot
Abstract
1.1. Introduction
1.2. Case study: a Gordian knot
1.3. Methods
1.4. Results
1.5. Conclusions
References
Chapter 2: Energy landscapes and dynamics of polycyclic aromatic hydrocarbon clusters from coarse-grained models
Abstract
2.1. Introduction
2.2. Models and methods
2.3. Results
2.4. Concluding remarks
Acknowledgements
References
Chapter 3: A fluxional anionic water trimer
Abstract
3.1. Introduction
3.2. An excess electron in water clusters
3.3. Modelling anionic water clusters
3.4. A fluxional anionic water trimer at finite temperatures
3.5. Double-acceptor and cooperative dipole
3.6. Conclusion
References
Chapter 4: Global optimisation of gold-based nanoalloys: AuCo, AuCu, and AuRh
Abstract
4.1. Introduction
4.2. Model and methods
4.3. Results
4.4. Conclusions
References
Chapter 5: Combination of genetic algorithm and generalised-ensemble algorithms for biomolecular simulations
Abstract
5.1. Introduction
5.2. Methods
5.3. Examples of simulation results
5.4. Conclusions
Acknowledgements
References
Chapter 6: Self-assembly of colloidal open crystals: programmed to yield
Abstract
6.1. Introduction
6.2. Model system
6.3. Thermodynamic stability
6.4. Kinetic accessibility
6.5. Conclusion
Acknowledgement
References
Chapter 7: Colloidal clusters on curved surfaces
Abstract
7.1. Introduction
7.2. Nucleation on a sphere
7.3. Migrating clusters on a torus
7.4. Packing defects on a cone
7.5. Outlook
References
Chapter 8: Energy landscapes of pure and doped ZnO: from bulk crystals to nanostructures
Abstract
8.1. Introduction
8.2. Energy landscapes and their exploration
8.3. Energy landscape of bulk ZnO
8.4. Energy landscape of ZnO nanostructures and nanomaterials
8.5. Investigations of defect structures and (nano)crystalline (hetero)structures in doped ZnO compounds
8.6. Summary and outlook
Acknowledgements
References
Chapter 9: Free energy landscapes of DNA and its assemblies: perspectives from coarse-grained modelling
Abstract
9.1. Introduction
9.2. Computing free energy landscapes
9.3. Example free energy landscapes
9.4. Conclusions
References
Chapter 10: Controlled dynamics and preferential trapping on energy landscapes
Abstract
10.1. Introduction
10.2. General concepts of dynamics on energy landscapes
10.3. Examples and applications
10.4. Summary
References
Chapter 11: Towards web-assisted modelling at the nanoscale
Abstract
11.1. Introduction
11.2. A traditional approach to the structure prediction of nanoclusters
11.3. Web-assisted structure prediction of nanoclusters
11.4. Exploiting the database; data mining and materials design
11.5. Summary
Acknowledgements
References
Chapter 12: Energy landscapes of low-dimensional systems – concepts and examples
Abstract
12.1. Introduction
12.2. Concepts of energy landscapes
12.3. Specific features of 2D, 1D, quasi-2D, and quasi-1D systems
12.4. Examples
12.5. Closing remarks
References
Chapter 13: Roy Johnston's research at Oxford University
Abstract
13.1. Introduction
13.2. Tensor surface harmonic theory
13.3. Applications of tensor surface harmonic theory to 3-connected polyhedral molecules
13.4. Group theory implications for finite polyhedra
13.5. Group theory of orbits
13.6. 4-Connected polyhedral molecules
13.7. TSH applications where Lδ/L¯δ molecular orbitals are involved
13.8. Postscript
Acknowledgements
References
Index

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Energy Landscapes of Nanoscale Systems

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