Computational Modelling of Nanoparticles

Erscheinungsjahr 2018
ISBN: 978-0-08-102232-0
Verlag: Elsevier Health Sciences

Buch, Englisch, 351 Seiten, Format (B × H): 243 mm x 199 mm, Gewicht: 908 g

Reihe: Frontiers of Nanoscience

Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties.

This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research.

Zielgruppe

<p>Researchers in both academia and working in R&D looking to learn more about what computational modelilng techniques can tell us about the properties of different nanomaterials.</p>

Autoren/Hrsg.

Bromley, Stefan T.

Woodley, Scott M.

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde

Inhaltsverzeichnis

Introduction to Modeling Nanoclusters and Nanoparticles
1. How to Design Models for Ceria Nanoparticles: Challenges and Strategies for Describing Nanostructured Reducible Oxide
2. Simulating Heterogeneous Catalysis on Metallic Nanoparticles: From Under-Coordinated Sites to Extended Facets
3. From Nanoparticles to Mesoporous Materials
4. The DFT-Genetic Algorithm Approach for Global Optimization of Subnanometer Bimetallic Clusters
5. Clusters and Nanoparticles: The Experimental-Computational Connection to Understanding
6. Stress-Driven Structural Transitions in Bimetallic Nanoparticles
7. Modeling Realistic Titania Nanoparticle
8. DFT Modeling of Metallic Nanoparticles
9. Melting and Structural Transitions

Über Autor(innen)

Woodley, Scott M.
Scott M. Woodley is a Reader of Computational Chemistry and Physics at University College London, UK. His research focuses on the development and implementation of software for modelling the atomic and electronic structure of materials, along with their properties.

Bromley, Stefan T.
Stefan T. Bromley is ICREA Research Professor at the Institute of Theoretical and Computational Chemistry at the University of Barcelona (IQTUB) where he heads the Nanoclusters and Nanostructured Materials group. His research focuses on the computational modelling of nanostructured materials, in particular on how nanomaterials evolve with increasing size, and the design of new nanomaterials using nanoscale building blocks