Computer Modelling of Microporous Materials

Computer Modelling of Microporous Materials

Author: C.Richard A. Catlow

Publisher: Elsevier

Published: 2004-04-30

Total Pages: 298

ISBN-13: 9780080472294

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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


Book Synopsis Computer Modelling of Microporous Materials by : C.Richard A. Catlow

Download or read book Computer Modelling of Microporous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2004-04-30 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computer Simulation of Porous Materials

Computer Simulation of Porous Materials

Author: Kim Jelfs

Publisher: Royal Society of Chemistry

Published: 2021-08-31

Total Pages: 325

ISBN-13: 1839163321

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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.


Book Synopsis Computer Simulation of Porous Materials by : Kim Jelfs

Download or read book Computer Simulation of Porous Materials written by Kim Jelfs and published by Royal Society of Chemistry. This book was released on 2021-08-31 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Zeolites and Related Microporous Materials: State of the Art 1994

Zeolites and Related Microporous Materials: State of the Art 1994

Author: W. Hölderich

Publisher: Elsevier

Published: 1994-07-08

Total Pages: 2363

ISBN-13: 9780080879932

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These proceedings, comprising 7 plenary lectures, 100 oral and 175 poster presentations, reflect present activities in the field of microporous materials. The International Zeolite Conferences are devoted to all aspects of zeolite science and technology. The term zeolite is to be understood in its broadest sense comprising all kinds of crystalline microporous materials regardless of their composition (e.g. aluminosilicates and other metallosilicates, silica, aluminophosphates, gallophosphates etc.), occurring in nature or synthesized by man. Mesoporous silica, aluminosilicates and other metallosilicates, as recently discovered are also included. Zeolite catalysis continues to be an area of particular interest, not only the classical hydrocarbon conversions but also zeolite catalysis of oxidation reactions, formation of a greater variety of organic compounds and environmental catalysis. Much work has been done on the synthesis of zeolites and zeolite-like materials, which is reflected in the large number of contributions to these proceedings. Improvement of techniques for investigation has stimulated interest in adsorption and diffusion studies. Other areas enjoying increasing attention are modelling, theory, and novel materials.


Book Synopsis Zeolites and Related Microporous Materials: State of the Art 1994 by : W. Hölderich

Download or read book Zeolites and Related Microporous Materials: State of the Art 1994 written by W. Hölderich and published by Elsevier. This book was released on 1994-07-08 with total page 2363 pages. Available in PDF, EPUB and Kindle. Book excerpt: These proceedings, comprising 7 plenary lectures, 100 oral and 175 poster presentations, reflect present activities in the field of microporous materials. The International Zeolite Conferences are devoted to all aspects of zeolite science and technology. The term zeolite is to be understood in its broadest sense comprising all kinds of crystalline microporous materials regardless of their composition (e.g. aluminosilicates and other metallosilicates, silica, aluminophosphates, gallophosphates etc.), occurring in nature or synthesized by man. Mesoporous silica, aluminosilicates and other metallosilicates, as recently discovered are also included. Zeolite catalysis continues to be an area of particular interest, not only the classical hydrocarbon conversions but also zeolite catalysis of oxidation reactions, formation of a greater variety of organic compounds and environmental catalysis. Much work has been done on the synthesis of zeolites and zeolite-like materials, which is reflected in the large number of contributions to these proceedings. Improvement of techniques for investigation has stimulated interest in adsorption and diffusion studies. Other areas enjoying increasing attention are modelling, theory, and novel materials.

Microporous Media

Microporous Media

Author: Freddy Romm

Publisher: CRC Press

Published: 2004-03-29

Total Pages: 363

ISBN-13: 0824758080

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Microporous Media presents new developments from nearly a decade of advancement. Written by a leading researcher in the field, this reference provides examples of the most original scientific and technical research impacting studies in porosity and microporosity, and illustrates methods to forecast the properties of microporous structures for improved electronic, construction, electrical, chemical, and medical applications. The book outlines new results in fractal, self-organization, and polymer theories; pore aging, and percolation; and their various engineering applications, and considers the impact of preparation conditions on the structure and properties of microporous materials.


Book Synopsis Microporous Media by : Freddy Romm

Download or read book Microporous Media written by Freddy Romm and published by CRC Press. This book was released on 2004-03-29 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Microporous Media presents new developments from nearly a decade of advancement. Written by a leading researcher in the field, this reference provides examples of the most original scientific and technical research impacting studies in porosity and microporosity, and illustrates methods to forecast the properties of microporous structures for improved electronic, construction, electrical, chemical, and medical applications. The book outlines new results in fractal, self-organization, and polymer theories; pore aging, and percolation; and their various engineering applications, and considers the impact of preparation conditions on the structure and properties of microporous materials.

Computer Modeling in Inorganic Crystallography

Computer Modeling in Inorganic Crystallography

Author: C.Richard A. Catlow

Publisher: Elsevier

Published: 1997-02-03

Total Pages: 362

ISBN-13: 0080502458

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Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids. Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods Highlights applications to amorphous and crystalline solids Surveys simulations of surface and defect properties of solids Discusses applications to molecular and inorganic solids


Book Synopsis Computer Modeling in Inorganic Crystallography by : C.Richard A. Catlow

Download or read book Computer Modeling in Inorganic Crystallography written by C.Richard A. Catlow and published by Elsevier. This book was released on 1997-02-03 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulation techniques are now having a major impact on almost all areas of the physical and biological sciences. This book concentrates on the application of these methods to inorganic materials, including topical and industrially relevant systems including zeolites and high Tc superconductors. The central theme of the book is the use of modern simulation techniques as a structural tool in solid state science. Computer Modelling in Inorganic Crystallography describes the current range of techniques used in modeling crystal structures, and strong emphasis is given to the use of modeling in predicting new crystal structures and refining partially known structures. It also reviews new opportunities being opened up by electronic structure calculation and explains the ways in which these techniques are illuminating our knowledge of bonding in solids. Includes a thorough review of the technical basis of relevant contemporary methodologies including minimization, Monte-Carlo, molecular dynamics, simulated annealing methods, and electronic structure methods Highlights applications to amorphous and crystalline solids Surveys simulations of surface and defect properties of solids Discusses applications to molecular and inorganic solids

Access in Nanoporous Materials

Access in Nanoporous Materials

Author: T.J. Pinnavaia

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 436

ISBN-13: 0306470667

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This series of books, which is published at the rate of about one per year, addresses fundamental problems in materials science. The contents cover a broad range of topics from small clusters of atoms to engineering materials and involve chemistry, physics, and engineering, with length scales ranging from Ångstromsup to millimeters. The emphasis is on basic science rather than on applications. Each book focuses on a single area ofcurrent interest and brings together leading experts to give an up-to-date discussion of their work and the work ofothers. Each article contains enough references that the interested reader can accesstherelevant literature. Thanks aregiven to the Center forFundamental Materials Research atMichigan State University forsupportingthis series. M.F. Thorpe, Series Editor E-mail: [email protected] EastLansing,Michigan, September, 1995 PREFACE This book records selected papers given at an interdisciplinary Symposium on Access in Nanoporous Materials held in Lansing, Michigan, on June 7-9, 1995. Broad interest in the synthesis of ordered materials with pore sizes in the 1.0-10 nm range was clearly manifested in the 64 invited and contributed papers presented by workers in the formal fields of chemistry, physics, and engineering. The intent of the symposium was to bring together a small number ofleading researchers within complementary disciplines to share in the diversity of approaches to nanoporous materials synthesis and characterization.


Book Synopsis Access in Nanoporous Materials by : T.J. Pinnavaia

Download or read book Access in Nanoporous Materials written by T.J. Pinnavaia and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: This series of books, which is published at the rate of about one per year, addresses fundamental problems in materials science. The contents cover a broad range of topics from small clusters of atoms to engineering materials and involve chemistry, physics, and engineering, with length scales ranging from Ångstromsup to millimeters. The emphasis is on basic science rather than on applications. Each book focuses on a single area ofcurrent interest and brings together leading experts to give an up-to-date discussion of their work and the work ofothers. Each article contains enough references that the interested reader can accesstherelevant literature. Thanks aregiven to the Center forFundamental Materials Research atMichigan State University forsupportingthis series. M.F. Thorpe, Series Editor E-mail: [email protected] EastLansing,Michigan, September, 1995 PREFACE This book records selected papers given at an interdisciplinary Symposium on Access in Nanoporous Materials held in Lansing, Michigan, on June 7-9, 1995. Broad interest in the synthesis of ordered materials with pore sizes in the 1.0-10 nm range was clearly manifested in the 64 invited and contributed papers presented by workers in the formal fields of chemistry, physics, and engineering. The intent of the symposium was to bring together a small number ofleading researchers within complementary disciplines to share in the diversity of approaches to nanoporous materials synthesis and characterization.

Computer Simulation of Porous Materials

Computer Simulation of Porous Materials

Author: Kim E. Jelfs

Publisher: Royal Society of Chemistry

Published: 2021-09-08

Total Pages: 325

ISBN-13: 1788019008

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This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.


Book Synopsis Computer Simulation of Porous Materials by : Kim E. Jelfs

Download or read book Computer Simulation of Porous Materials written by Kim E. Jelfs and published by Royal Society of Chemistry. This book was released on 2021-09-08 with total page 325 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

Modelling and Simulation in the Science of Micro- and Meso-Porous Materials

Author: C.Richard A. Catlow

Publisher: Elsevier

Published: 2017-09-20

Total Pages: 370

ISBN-13: 0128050586

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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


Book Synopsis Modelling and Simulation in the Science of Micro- and Meso-Porous Materials by : C.Richard A. Catlow

Download or read book Modelling and Simulation in the Science of Micro- and Meso-Porous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2017-09-20 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Computational Methods in Catalysis and Materials Science

Computational Methods in Catalysis and Materials Science

Author: Rutger A. van Santen

Publisher: John Wiley & Sons

Published: 2015-11-19

Total Pages: 472

ISBN-13: 3527802665

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This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.


Book Synopsis Computational Methods in Catalysis and Materials Science by : Rutger A. van Santen

Download or read book Computational Methods in Catalysis and Materials Science written by Rutger A. van Santen and published by John Wiley & Sons. This book was released on 2015-11-19 with total page 472 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.

Computational Materials Science

Computational Materials Science

Author: Eugene Kotomin

Publisher: IOS Press

Published: 2003

Total Pages: 450

ISBN-13: 9781586033354

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Book Synopsis Computational Materials Science by : Eugene Kotomin

Download or read book Computational Materials Science written by Eugene Kotomin and published by IOS Press. This book was released on 2003 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt: