Computer Modelling of Microporous Materials PDF Download

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: 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: 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: Liliana L. Mammino
Publisher: Elsevier
ISBN: 0323851827
Category : Science
Languages : en
Pages : 510

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Book Description
Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices.Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. - Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry - Supports readers in easily selecting the most appropriate path through the book for their own needs - Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches

Author: Tshilidzi Marwala
Publisher: John Wiley & Sons
ISBN: 1119153018
Category : Technology & Engineering
Languages : en
Pages : 248

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Book Description
Probabilistic Finite Element Model Updating Using Bayesian Statistics: Applications to Aeronautical and Mechanical Engineering Tshilidzi Marwala and Ilyes Boulkaibet, University of Johannesburg, South Africa Sondipon Adhikari, Swansea University, UK Covers the probabilistic finite element model based on Bayesian statistics with applications to aeronautical and mechanical engineering Finite element models are used widely to model the dynamic behaviour of many systems including in electrical, aerospace and mechanical engineering. The book covers probabilistic finite element model updating, achieved using Bayesian statistics. The Bayesian framework is employed to estimate the probabilistic finite element models which take into account of the uncertainties in the measurements and the modelling procedure. The Bayesian formulation achieves this by formulating the finite element model as the posterior distribution of the model given the measured data within the context of computational statistics and applies these in aeronautical and mechanical engineering. Probabilistic Finite Element Model Updating Using Bayesian Statistics contains simple explanations of computational statistical techniques such as Metropolis-Hastings Algorithm, Slice sampling, Markov Chain Monte Carlo method, hybrid Monte Carlo as well as Shadow Hybrid Monte Carlo and their relevance in engineering. Key features: Contains several contributions in the area of model updating using Bayesian techniques which are useful for graduate students. Explains in detail the use of Bayesian techniques to quantify uncertainties in mechanical structures as well as the use of Markov Chain Monte Carlo techniques to evaluate the Bayesian formulations. The book is essential reading for researchers, practitioners and students in mechanical and aerospace engineering.

Author: German Sastre
Publisher: John Wiley & Sons
ISBN: 111981975X
Category : Science
Languages : en
Pages : 468

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Book Description
A cohesive and insightful compilation of resources explaining the latest discoveries and methods in the field of nanoporous materials In Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction a team of distinguished researchers delivers a robust compilation of the latest knowledge and most recent developments in computational chemistry, synthetic chemistry, and artificial intelligence as it applies to zeolites, porous molecular materials, covalent organic frameworks and metal-organic frameworks. The book presents a common language that unifies these fields of research and advances the discovery of new nanoporous materials. The editors have included resources that describe strategies to synthesize new nanoporous materials, construct databases of materials, structure directing agents, and synthesis conditions, and explain computational methods to generate new materials. They also offer material that discusses AI and machine learning algorithms, as well as other, similar approaches to the field. Readers will also find a comprehensive approach to artificial intelligence applied to and written in the language of materials chemistry, guiding the reader through the fundamental questions on how far computer algorithms and numerical representations can drive our search of new nanoporous materials for specific applications. Designed for academic researchers and industry professionals with an interest in synthetic nanoporous materials chemistry, Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction will also earn a place in the libraries of professionals working in large energy, chemical, and biochemical companies with responsibilities related to the design of new nanoporous materials.

Author: Seymour Lowell
Publisher: Springer Science & Business Media
ISBN: 9781402023026
Category : Science
Languages : en
Pages : 370

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Book Description
The growth of interest in newly developed porous materials has prompted the writing of this book for those who have the need to make meaningful measurements without the benefit of years of experience. One might consider this new book as the 4th edition of "Powder Surface Area and Porosity" (Lowell & Shields), but for this new edition we set out to incorporate recent developments in the understanding of fluids in many types of porous materials, not just powders. Based on this, we felt that it would be prudent to change the title to "Characterization of Porous Solids and Powders: Surface Area, Porosity and Density". This book gives a unique overview of principles associated with the characterization of solids with regard to their surface area, pore size, pore volume and density. It covers methods based on gas adsorption (both physi and chemisorption), mercury porosimetry and pycnometry. Not only are the theoretical and experimental basics of these techniques presented in detail but also, in light of the tremendous progress made in recent years in materials science and nanotechnology, the most recent developments are described. In particular, the application of classical theories and methods for pore size analysis are contrasted with the most advanced microscopic theories based on statistical mechanics (e.g. Density Functional Theory and Molecular Simulation). The characterization of heterogeneous catalysts is more prominent than in earlier editions; the sections on mercury porosimetry and particularly chemisorption have been updated and greatly expanded.

Author: Enrico Drioli
Publisher: CRC Press
ISBN: 1351135090
Category : Science
Languages : en
Pages : 463

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Book Description
A membrane is considered the heart of every separation process because it is developed as a nanostructured/nanofunctionalized thin barrier that controls the exchange between two phases, not only by external forces and under the effect of fluid properties, but also through the intrinsic characteristics of the membrane material itself. This book compiles cutting-edge research in membrane science, nanomaterials, and nanotechnologies, mainly from interdisciplinary research groups at the Institute on Membrane Technology, National Research Council (ITM-CNR), Italy, working on membrane design, membrane process engineering, and selected materials and practices for enhanced transport mass, charge, and energy. It covers topics on the design of new nanostructured membranes with improved properties, together with the identification of efficient transport–property relationships. It shares and strengthens the knowledge of making membrane technology a much more powerful and eco-friendly route, enabling one to provide prospective solutions and benefits for numerous fields of applications where traditional separation technologies suffer from many deficiencies. It is a great reference for researchers and investigators; graduate, PhD, and postgraduate students; and end users interested in membrane science and technology, nanomaterials, eco-friendly separation, chemistry, biology, and process engineering.

Author: Reza Rezaee
Publisher: John Wiley & Sons
ISBN: 1118645790
Category : Technology & Engineering
Languages : en
Pages : 417

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Book Description
Provides comprehensive information about the key exploration, development and optimization concepts required for gas shale reservoirs Includes statistics about gas shale resources and countries that have shale gas potential Addresses the challenges that oil and gas industries may confront for gas shale reservoir exploration and development Introduces petrophysical analysis, rock physics, geomechanics and passive seismic methods for gas shale plays Details shale gas environmental issues and challenges, economic consideration for gas shale reservoirs Includes case studies of major producing gas shale formations

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.