Computational Modeling of Inorganic Nanomaterials  book cover
1st Edition

Computational Modeling of Inorganic Nanomaterials

ISBN 9781466576414
Published May 2, 2016 by CRC Press
423 Pages 43 Color & 132 B/W Illustrations

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Book Description

Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems.

Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry.

Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development.

Table of Contents

Structure and Dimensionality
Nanoclusters and Nanoparticles
Scott M. Woodley
One-Dimensional Nanosystems
John Buckeridge and Alexey A. Sokol
Two-Dimensional Nanosystems
Benjamin J. Morgan
Nanocluster-Assembled Materials
Elisa Jimenez-Izal, Jesus M. Ugalde, and Jon M. Matxain

Melting and Phase Transitions
Florent Calvo
Nanoparticles and Crystallization
Gareth A. Tribello
Mechanical Properties of Inorganic Nanostructures
Eduardo R. Hernández, Yukihiro Takada, and Takahiro Yamamoto
Thermal Properties of Inorganic Nanostructures
Yukihiro Takada, Eduardo R. Hernández, and Takahiro Yamamoto
Modeling Optical and Excited-State Properties
Enrico Berardo and Martijn A. Zwijnenburg

Case Studies
Interfaces in Nanocrystalline Oxide Materials: From Powders toward Ceramics
Oliver Diwald, Keith P. McKenna, and Alexander L. Shluger
Heterogeneous Catalysis: Vanadia-Supported Catalysts for Selective Oxidation Reactions
Monica Calatayud
Metal-Supported Oxide Nanofilms
Marek Sierka
Cosmic and Atmospheric Nanosilicates
Stefan T. Bromley and John M. C. Plane


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Stefan T. Bromley, PhD, is a research professor with the Catalan Institution for Research and Advanced Studies (ICREA) based in the Department of Physical Chemistry at the University of Barcelona, where he leads the Nanoclusters and Nanostructured Materials group. Dr. Bromley is the author of more than 120 refereed articles and seven book chapters. His main research interests include the structure and properties of inorganic nanoclusters and their use as novel materials building blocks. Dr. Bromley has become increasingly involved in the study of inorganic nanoclusters with respect to their astronomical importance. He earned a PhD in computational physics from the University of Southampton.

Martijn A. Zwijnenburg, PhD, is a lecturer and UK Engineering and Physical Sciences Research Council (EPRSC) Career Acceleration fellow at University College London, where he leads the Computational Photochemistry of Materials research group. Dr. Zwijnenburg is the author of more than 50 refereed articles. His main research interests include the prediction of the excited state properties of inorganic nanostructured, polymeric, and molecular materials; the link between these excited state properties and the application of materials in photovoltaics and photocatalysis; and the generation of realistic structural models of materials. He earned a PhD in chemical engineering from Delft University of Technology.


"The editors have delivered on their promise of a readable text, accessible to newcomers and useful for experts. This is not a random collection, but indeed a coherent book, very accessible and very useful. Its inner coherence and well-tempered quality match single-author textbooks, and it covers everything, from basic introductions to expert applications."
—Professor Dr. Bernd Hartke, Institute for Physical Chemistry, University of Kiel

"… an inspiring, accessible, yet authoritative read for undergraduates to seasoned simulators."
—Dr. Dean C. Sayle, School of Physical Sciences, University of Kent

"This engaging book provides an introduction to the field of computational nanoscience, using topical cases studies on some of the most commercially important inorganic nanomaterials. It will be a valuable resource for graduate students seeking to join our community, or more broadly for other researchers who want to understand how and why we do what we do."
—Dr. Amanda S. Barnard, Office of the Chief Executive (OCE) Science Leader, CSIRO

"… an excellent and logically structured overview written by renowned researchers in the field. This uniquely themed book provides a much-needed introduction to modeling the structure and properties of nanomaterials and further provides real case studies showing where nanomaterial modeling is important. The book is suitable for a range of readers, from undergraduate to research level, and would provide ideal pedagogical support for graduate courses involving materials modeling and/or computational nanoscience."
—Professor Dr. Francesc Illas, Department of Chemical Physics and IQTCUB, University of Barcelona

"… an invaluable guide both to those already working in the field of inorganic nanoscience and those entering this important area of contemporary science."
—From the Foreword by Professor Richard Catlow, FRS, University College London