Computational Modelling of Nanoparticles

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.

Explores how computational modelling can be successfully applied at the nanoscale levelIncludes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclustersOffers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

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