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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: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 008047229X
Category : Technology & Engineering
Languages : en
Pages : 303
Get Book Here
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: Kim E. Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1788019008
Category : Computers
Languages : en
Pages : 325
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Book Description
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.
Author: Paul A. Wright
Publisher: Royal Society of Chemistry
ISBN: 085404812X
Category : Science
Languages : en
Pages : 445
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Book Description
The field of microporous solids in solid state chemistry has seen a huge expansion over the last decades with new developments in a diverse range of directions and applications. Drawing upon nature as an inspiration, scientists are continually extending known families and preparing porous solids with novel structures. In turn, the novel properties that these possess stimulate further research and applications. Microporous Framework Solids describes fundamental principles and experimental practices of the synthetic chemistry and physical characterisation of crystalline microporous solids. It al.
Author: C.Richard A. Catlow
Publisher: Elsevier
ISBN: 0080502458
Category : Science
Languages : en
Pages : 362
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Book Description
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
Author: Eugene Kotomin
Publisher: IOS Press
ISBN: 9781586033354
Category :
Languages : en
Pages : 450
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Book Description
Author: Rutger A. van Santen
Publisher: John Wiley & Sons
ISBN: 3527608346
Category : Science
Languages : en
Pages : 488
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Book Description
An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.
Author: Rutger A. van Santen
Publisher: John Wiley & Sons
ISBN: 3527339612
Category : Technology & Engineering
Languages : en
Pages : 594
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Book Description
Written by one of the world's leading experts on the topic, this advanced textbook is the perfect introduction for newcomers to this exciting field. Concise and clear, the text focuses on such key aspects as kinetics, reaction mechanism and surface reactivity, concentrating on the essentials. The author also covers various catalytic systems, catalysis by design, and activation-deactivation. A website with supplementary material offers additional figures, original material and references.
Author: Scott M. Auerbach
Publisher: CRC Press
ISBN: 9780203911167
Category : Science
Languages : en
Pages : 1202
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Book Description
The Handbook of Zeolite Science and Technology offers effective analyses ofsalient cases selected expressly for their relevance to current and prospective research. Presenting the principal theoretical and experimental underpinnings of zeolites, this international effort is at once complete and forward-looking, combining fundamental
Author: Sandor Barany
Publisher: Springer Science & Business Media
ISBN: 9401001839
Category : Science
Languages : en
Pages : 581
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Book Description
The NATO Advanced Research Workshop "Role of Interfaces in Environmental Protection" has been held on May 27-30, 2002 in Miskolc, Hungary, under leadership of co-directors Prof Sandor Barany from the University ofMiskolc, Hungary, and Prof Nataliya Klymenko, National Academy of Sciences of Ukraine. The objective of the ARW was to highlight colloidal and biocolloidal aspects of environmental pollution and technologies to monitor, remediate, abate and prevent pollution. It is known that the solution of majority of environmental problems is closely connected with phenomena at the interfaces. The behaviour, transport of dispersed particles in the environment, the main phase separation methods in water treatment, purification of liquids, aerosols removal, many soil remediation processes as well as the methods of protection of human organisms from hazardous matters, are based on concepts of colloid chemistry, i.e. properties of interfaces and their behaviour in different media. Examples of these methods are: filtration, ultrafiltration, flotation, coagulation, hetero-coagulation and flocculation, adsorption, adhesion of micro-organisms to surfaces, membrane separation methods, etc. A very important and special aspect of the topic is the human protection using colloid-chemical approaches, i.e. the adsorption, aggregation and adagulation properties of differe~t materials. Examples are: adsorption of hazardous organic materials, drugs, heavy· metals and radionuclides on activated carbon, silica, cellulose derivatives, etc.
