Computer Modelling of Microporous Materials PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Computer Modelling of Microporous Materials PDF full book. Access full book title Computer Modelling of Microporous Materials by C.Richard A. Catlow. Download full books in PDF and EPUB format.
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: 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 E. Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1788019008
Category : Computers
Languages : en
Pages : 325
Get Book Here
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: Kim Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1839163321
Category : Technology & Engineering
Languages : en
Pages : 280
Get Book Here
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: Paul A. Wright
Publisher: Royal Society of Chemistry
ISBN: 085404812X
Category : Science
Languages : en
Pages : 445
Get Book Here
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
Get Book Here
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: T.J. Pinnavaia
Publisher: Springer Science & Business Media
ISBN: 0306470667
Category : Science
Languages : en
Pages : 436
Get Book Here
Book Description
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.
Author: Jinghong Fan
Publisher: John Wiley & Sons
ISBN: 111995648X
Category : Technology & Engineering
Languages : en
Pages : 510
Get Book Here
Book Description
Presenting cutting-edge research and development within multiscale modeling techniques and frameworks, Multiscale Analysis of Deformation and Failure of Materials systematically describes the background, principles and methods within this exciting new & interdisciplinary field. The author’s approach emphasizes the principles and methods of atomistic simulation and its transition to the nano and sub-micron scale of a continuum, which is technically important for nanotechnology and biotechnology. He also pays close attention to multiscale analysis across the micro/meso/macroscopy of a continuum, which has a broad scope of applications encompassing different disciplines and practices, and is an essential extension of mesomechanics. Of equal interest to engineers, scientists, academics and students, Multiscale Analysis of Deformation and Failure of Materials is a multidisciplinary text relevant to those working in the areas of materials science, solid and computational mechanics, bioengineering and biomaterials, and aerospace, automotive, civil, and environmental engineering. Provides a deep understanding of multiscale analysis and its implementation Shows in detail how multiscale models can be developed from practical problems and how to use the multiscale methods and software to carry out simulations Discusses two interlinked categories of multiscale analysis; analysis spanning from the atomistic to the micro-continuum scales, and analysis across the micro/meso/macro scale of continuum.
Author: E.G. Derouane
Publisher: Springer Science & Business Media
ISBN: 9401709823
Category : Science
Languages : en
Pages : 482
Get Book Here
Book Description
Light alkanes tend to be resistant to many forms of activation. The horizontal approach of the present book covers homogeneous, heterogeneous and biological catalysis, thus allowing readers to gain an awareness of progress and ideas in research areas different from their own. The book contains both general chapters, giving an overview of the subject, and specialised contributions that deal with the details and state of the art. A specialist report is also included which gives a critical insight into current progress and discusses future prospects and major challenges. Audience: Newcomers and senior researchers in the field of alkane activation. The mixed theoretical and practical approach will be of interest to researchers and industrialists alike.
Author: Jiri Cejka
Publisher: Elsevier
ISBN: 008055041X
Category : Technology & Engineering
Languages : en
Pages : 1095
Get Book Here
Book Description
Introduction to Zeolite Molecular Sieves, 3rd Edition presents a collection of the most important results and ideas in the field of molecular sieve chemistry and technology, the most important experimental techniques related to the research activities in molecular sieves, and identifies new areas of molecular sieve chemistry. Chapters start at a reasonably simple entry level, but also covers the present state-of-the-art in the field. Topics covered include structure, synthesis, characterization, ion exchange, adsorption, diffusion, separations, and natural zeolites.* 6 years since the last edtion this book brings together the rapid development within the field of molecular sieve chemistry and applications * Accessible to newcomers to the field, also containing valuable information for experienced researchers * 27 chapters written by renowned scientists in their field, including updates on some 2nd edition chapters
Author: Sandor Barany
Publisher: Springer Science & Business Media
ISBN: 9401001839
Category : Science
Languages : en
Pages : 581
Get Book Here
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.
