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Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 0128050586
Category : Technology & Engineering
Languages : en
Pages : 372
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Book Description
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. - Authored and edited by experts in the field of micro- and meso-porous materials - Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies - Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science
Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 0128050586
Category : Technology & Engineering
Languages : en
Pages : 372
Get Book Here
Book Description
Modelling and Simulation in the Science of Micro- and Meso-Porous Materials addresses significant developments in the field of micro- and meso-porous science. The book includes sections on Structure Modeling and Prediction, Synthesis, Nucleation and Growth, Sorption and Separation processes, Reactivity and Catalysis, and Fundamental Developments in Methodology to give a complete overview of the techniques currently utilized in this rapidly advancing field. It thoroughly addresses the major challenges in the field of microporous materials, including the crystallization mechanism of porous materials and rational synthesis of porous materials with controllable porous structures and compositions. New applications in emerging areas are also covered, including biomass conversion, C1 chemistry, and CO2 capture. - Authored and edited by experts in the field of micro- and meso-porous materials - Includes introductory material and background both on the science of microporous materials and on the techniques employed in contemporary modeling studies - Rigorous enough for scientists conducting related research, but also accessible to graduate students in chemistry, chemical engineering, and materials science
Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 008047229X
Category : Technology & Engineering
Languages : en
Pages : 303
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Book 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. - Details advances in the rapidly expanding field of microporous materials - Summarises key current techniques in this type of modelling - Illustrates the current capabilities of atomistic computer modelling methods
Author: Kim Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1839163321
Category : Technology & Engineering
Languages : en
Pages : 280
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Book Description
Computer Simulation of Porous Materials covers the key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to either rationalise or predict a range of properties including sorption, diffusion, mechanical, spectroscopic and catalytic. The book covers the full breadth of (micro)porous materials, from inorganic (zeolites), to organic including porous polymers and porous molecular materials, and hybrid materials (metal-organic frameworks). Through chapters focusing on techniques for specific types of applications and properties, the book outlines the challenges and opportunities in applying approaches and methods to different classes of systems, including a discussion of high-throughput screening. There is a strong forward-looking focus, to identify where increased computer power or artificial intelligence techniques such as machine learning have the potential to open up new avenues of research. Edited by a world leader in the field, this title provides a valuable resource for not only computational researchers, but also gives an overview for experimental researchers. It is presented at a level accessible to advanced undergraduates, postgraduates and researchers wishing to learn more about the topic.
Author: Kurt Wuthrich
Publisher: World Scientific
ISBN: 981323718X
Category : Science
Languages : en
Pages : 415
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Book Description
The Proceedings of the 24th International Solvay Conference on Chemistry comprise contributed short personal statements and transcripts of in-depth discussions on 'Catalysis in Chemistry and Biology' from a by-invitation-only select group of 48 eminent scientists, including four Nobel Laureates, from all parts of the world. The theme of the conference was presented in six sessions, along which the Proceedings are organized. The first session on 'Homogeneous Catalysis,' chaired by Professor Robert Grubbs, is devoted to basic research on catalysis in homogeneous solutions and applications thereof. 'Heterogeneous Catalysis and Characterization of Catalyst Surfaces,' chaired by Professor Gerhard Ertl, includes extensive references to industrial applications of catalysis on solid supports, and discussions on the experimental techniques used in this field. 'Catalysis by Microporous Materials,' chaired by Professor Mark E. Davis, is devoted to a detailed characterization of this particular class of solid support catalysts, with special emphasis on model analysis of the processes catalyzed by these materials. 'Catalysis under Extreme Conditions: Studies at High Pressure and High Temperatures — Relations with Processes in Nature,' chaired by Professor Henk N W Lekkerkerker, broadens the scope of the two preceding sessions with exciting illustrations. The sessions on 'Catalysis by Protein Enzymes,' chaired by Prof. JoAnne Stubbe, and 'Catalysis by Ribozymes in Molecular Machines,' chaired by Prof. David Lilley, present at the same time an exciting extension of and a contrast to the initial four sessions. The combination of the six sessions provides an impressive overview, giving innovative insights into relationships between catalysis in chemical processes and in biological systems, and a unique outlook to anticipated developments in the coming years and the more distant future.
Author: Ponnadurai Ramasami
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110629925
Category : Science
Languages : en
Pages : 228
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Book Description
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 789
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Book Description
Author: A. Galarneau
Publisher: Elsevier
ISBN: 008054391X
Category : Technology & Engineering
Languages : en
Pages : 525
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Book Description
The Zeolites and Mesporous Materials at the Dawn of the 21st Century Proceedings are the expression of the oral and poster communications which where presented during the 13th International Zeolite Conference (IZC). They are subdivided into 32 thematic sessions starting from the genesis of materials to their applications through their characterisation. The paper volume contains the full texts of the 5 plenary and 6 keynote lectures and informative summaries of 150 oral and 540 poster presentations. These contributions have been selected among the 903 submissions received from a total of 57 countries! In order to gather all the communications in a handy document, the full texts of oral and poster presentations are available in CD-ROM. Besides the fields of zeolite science always represented at IZC (synthesis, characterisation, catalysis, etc¿), some subjects strengthened their position (mesoporous materials, theory and modelling), new areas emerge (advanced materials, environmental and life sciences) and older ones regain interest (natural zeolites). The understanding and development of the unique properties of porous materials relies on a unique blend of multidisciplinary knowledge: material science, with the implication of organic and colloid chemistry, to prepare micro- and mesoporous materials, surface and adsorption science sustained by theory and modelling to understand the peculiar behaviour of molecules in confined systems, special branches of catalysis, physics, chemical engineering and life science to design novel applications. The gathering of these elements is at the basis of a fruitful and evolutionary zeolite science, as it is hopefully reflected by these proceedings.
Author: Rutger A Van Santen
Publisher: World Scientific
ISBN: 1800614020
Category : Science
Languages : en
Pages : 719
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Book Description
Heterogeneous catalysis has developed over the past two centuries as a technology driven by the needs of society, and is part of Nobel Prize-winning science. This book describes the spectacular increase in molecular understanding of heterogenous catalytic reactions in important industrial processes. Reaction mechanism and kinetics are discussed with a unique focus on their relation with the inorganic chemistry of the catalyst material. An introductory chapter presents the development of catalysis science and catalyst discovery from a historical perspective. Five chapters that form the thrust of the book are organized by type of reaction, reactivity principles, and mechanistic theories, which provide the scientific basis to structure-function relationships of catalyst performance. Present-day challenges to catalysis are sketched in a final chapter. Written by one of the world's leading experts on the topic, this definitive text is an essential reference for students, researchers and engineers working in this multibillion-dollar field.
Author: Graham J Hutchings
Publisher: World Scientific
ISBN: 1800612028
Category : Science
Languages : en
Pages : 640
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Book Description
The UK Catalysis Hub is a consortium of universities working together on fundamental and applied research to find out how catalysts work and to improve their effectiveness. The contribution of catalysis to manufacturing contributes to almost 40% of global GDP, making development and innovation within the field integral to industry.Modern Developments in Catalysis, Volume 2 provides a review and update of current research and practice on catalysis. Topics range from the treatment of water using novel techniques for carbon neutrality, cutting-edge techniques using intense radiation including Operando Synchrotron Infrared Microspectroscopy to innovation in homogeneous catalysis, heterogeneous catalysis and biocatalysis. Edited by leaders of the UK Hub, this book provides insight into one of the most important areas of modern chemistry — it represents a unique learning opportunity for students and professionals studying and working towards speeding up, improving and increasing the rate of catalytic reactions in science and industry.
Author: Weiguo Pan
Publisher: Springer Nature
ISBN: 9819792983
Category :
Languages : en
Pages : 136
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Book Description
