Computer Modelling of Microporous Materials
Published on 30. April 2004
Book
Hardback
298 pages
978-0-12-164137-5 (ISBN)
Description
Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the discovery of the versatile and exciting ranges of mesoporous materials.
Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field.
Computational methods have a long and successful history of application in solid state and materials science, where they are indeed established tools in modelling structural and dynamic properties of the bulk and surfaces of solids; and where they are playing an increasingly important role in understanding reactivity. Their application to zeolite science developed strongly in the 1980's, with the initial successes in modelling structure and sorption, and with emerging capability in quantum mechanical methods. The field was reviewed over ten years, since then there have been major developments in techniques and of course the power of the available hardware, which have promoted a whole range of new applications to real complex problems in the science of microporous materials. Computer Modelling of Microporous Materials aims to summarise and illustrate the current capabilities of atomistic computer modelling methods in this growing field.
More details
Language
English
Place of publication
San Diego
United States
Publishing group
Elsevier Science Publishing Co Inc
Target group
Professional and scholarly
Chemical engineers, geologists, theoretical chemists, physical chemists, material scientists, in academia and industry.
Dimensions
Height: 229 mm
Width: 152 mm
Weight
610 gr
ISBN-13
978-0-12-164137-5 (9780121641375)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Other editions
Additional editions
Richard Catlow | Berend Smit | R. a. Van Santen
Computer Modelling of Microporous Materials
E-Book
04/2004
Academic Press
€175.00
Available for download
Persons
Richard Catlow is Professor of Computational Chemistry at University College London and Cardiff University, UK, having previously held positions as the Director of the Davy-Faraday Research Laboratory, and Wolfson Professor of Natural Philosophy at the Royal Institution. He served both as Head of Department of Chemistry and Dean of Mathematical and Physical Sciences at UCL. He was elected Fellow of the Royal Society (he UK Academy of Sciences in 2004 and of the German National Science Academy (The Leopoldina) in 2020. He received his BA in Chemistry from Oxford University in 1970 before securing his PhD in Chemistry from the same institution in 1973. Professor Catlow co-founded the UK Catalysis Hub at Harwell in 2013 and has served as Foreign Secretary and Vice-President for the Royal Society from 2016-21. In 2020 he was awarded a knighthood in the Queen's Birthday Honours for services to leadership in science and research. He is series editor for the Elsevier
Methods in Molecular and Materials Modelling book series which started in 2022. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.
Methods in Molecular and Materials Modelling book series which started in 2022. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.
Content
1.Static Lattice Modelling and Structure Prediction of Micro- and Meso-Porous Materials
2.Adsorption Phenomena in Microporous Materials
3.Dynamics of Sorbed Molecules in Zeolites
4.Monte Carlo Simulations of Diffusion and Reactions in Zeolites
5.Plane Wave Pseudopotential Modelling Studies of Zeolites
6.Reaction Mechanisms in Solid Acid Catalysts
7.Structure and Reactivity of Metal Ion Species in High Silica Zeolites
8.Template Host Interaction and Template Design
9.The Interplay of Experiment and Simulation in Zeolite Science
2.Adsorption Phenomena in Microporous Materials
3.Dynamics of Sorbed Molecules in Zeolites
4.Monte Carlo Simulations of Diffusion and Reactions in Zeolites
5.Plane Wave Pseudopotential Modelling Studies of Zeolites
6.Reaction Mechanisms in Solid Acid Catalysts
7.Structure and Reactivity of Metal Ion Species in High Silica Zeolites
8.Template Host Interaction and Template Design
9.The Interplay of Experiment and Simulation in Zeolite Science