Computer Modelling of Microporous Materials

Computer Modelling of Microporous Materials
Author: C.Richard A. Catlow
Publisher: Elsevier
Total Pages: 303
Release: 2004-04-30
Genre: Technology & Engineering
ISBN: 008047229X

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 E. Jelfs
Publisher: Royal Society of Chemistry
Total Pages: 325
Release: 2021-09-08
Genre: Computers
ISBN: 1788019008

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
Total Pages: 372
Release: 2017-09-20
Genre: Technology & Engineering
ISBN: 0128050586

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

Microporous Framework Solids

Microporous Framework Solids
Author: Paul A. Wright
Publisher: Royal Society of Chemistry
Total Pages: 445
Release: 2008
Genre: Science
ISBN: 085404812X

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.

Recent Advances in Gas Separation by Microporous Ceramic Membranes

Recent Advances in Gas Separation by Microporous Ceramic Membranes
Author: N.K. Kanellopoulos
Publisher: Elsevier
Total Pages: 525
Release: 2000-09-26
Genre: Technology & Engineering
ISBN: 0080540325

This book is dedicated to the rapidly growing field of microporous ceramic membranes with separating layers of pore diameter less than 2nm. The chapters of this book bring forward a wide range of issues, namely fundamentals of complex sorption and transport processes in micropore structures, highly innovative methods of preparation of microporous membranes and examples of their possible commercial applications. This book presents insights by distinguished investigators, who have contributed significantly to the advance of research efforts in the diverse topics described herein. Recently, significant progress has been made with respect to the development of novel microporous asymmetric membranes, mainly involving modification by means of deposition of additional material within the pores of the substrates. Most state-of-the-art technologies aiming in the development of microporous ceramic membrane are presented in the third section of the book. These include several material deposition methods and techniques on macroporous or mesoporous supports and substrates from the liquid or vapour phase, namely those involving sol-gel, zeolite and chemical vapour deposition techniques. In addition to the above-mentioned methods, the classical technique of carbonizing polymeric deposits along with one of the novel techniques of plasma-treating, organically deposited Langmuir-Blodgett films, are also presented. Nanophase mixed ionic-electron membranes for enhanced oxygen transport are described, which pose a strong candidacy for a number of significant commercial applications.

Introduction to Zeolite Molecular Sieves

Introduction to Zeolite Molecular Sieves
Author: Jiri Cejka
Publisher: Elsevier
Total Pages: 1095
Release: 2007-10-02
Genre: Technology & Engineering
ISBN: 008055041X

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

Progress in Zeolite and Microporous Materials

Progress in Zeolite and Microporous Materials
Author: H. Chon
Publisher: Elsevier
Total Pages: 749
Release: 1996-12-04
Genre: Technology & Engineering
ISBN: 0080539777

The proceedings of the 11th Zeolite Conference has been published in three volumes, containing 5 plenary lectures and 274 full papers. Part A comprises Synthesis and Characterization (99 papers), Part B Catalysis and Environment (102 papers) and Part C Adsorption and Diffusion, Modifications, Novel Materials and Theory (78 papers). Zeolite science and technology has been and continues to be an area receiving great attention. Increasing interest in the synthesis and the characterization of zeolite and microporous materials is reflected in the large number of contributions. Other areas gaining recognition include novel materials, adsorption, theory and modeling.

Chemistry of Zeolites and Related Porous Materials

Chemistry of Zeolites and Related Porous Materials
Author: Ruren Xu
Publisher: John Wiley & Sons
Total Pages: 695
Release: 2009-05-29
Genre: Science
ISBN: 0470822368

Widely used in adsorption, catalysis and ion exchange, the family of molecular sieves such as zeolites has been greatly extended and many advances have recently been achieved in the field of molecular sieves synthesis and related porous materials. Chemistry of Zeolites and Related Porous Materials focuses on the synthetic and structural chemistry of the major types of molecular sieves. It offers a systematic introduction to and an in-depth discussion of microporous, mesoporous, and macroporous materials and also includes metal-organic frameworks. Provides focused coverage of the key aspects of molecular sieves Features two frontier subjects: molecular engineering and host-guest advanced materials Comprehensively covers both theory and application with particular emphasis on industrial uses This book is essential reading for researches in the chemical and materials industries and research institutions. The book is also indispensable for researches and engineers in R&D (for catalysis) divisions of companies in petroleum refining and the petrochemical and fine chemical industries.

Computer Modeling in Inorganic Crystallography

Computer Modeling in Inorganic Crystallography
Author: C.Richard A. Catlow
Publisher: Elsevier
Total Pages: 362
Release: 1997-02-03
Genre: Science
ISBN: 0080502458

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