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

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

by C.Richard A. Catlow,Veronique Van Speybroeck,Rutger van Santen

  • Publisher : Elsevier
  • Release : 2017-09-20
  • Pages : 370
  • ISBN : 0128050586
  • Language : En, Es, Fr & De
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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

Computer Modelling of Microporous Materials

Computer Modelling of Microporous Materials
A Book

by C.Richard A. Catlow,Berend Smit,R.A. van Santen

  • Publisher : Elsevier
  • Release : 2004-04-30
  • Pages : 298
  • ISBN : 9780080472294
  • Language : En, Es, Fr & De
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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

Nanoporous Materials: Science and Engineering

Nanoporous Materials: Science and Engineering
A Book

by G Q Lu,X S Zhao

  • Publisher : World Scientific
  • Release : 2004-11-22
  • Pages : 912
  • ISBN : 178326179X
  • Language : En, Es, Fr & De
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Porous materials are of scientific and technological importance because of the presence of voids of controllable dimensions at the atomic, molecular, and nanometer scales, enabling them to discriminate and interact with molecules and clusters. Interestingly the big deal about this class of materials is about the “nothingness” within — the pore space. International Union of Pure and Applied Chemistry (IUPAC) classifies porous materials into three categories — micropores of less than 2 nm in diameter, mesopores between 2 and 50 nm, and macropores of greater than 50 nm. In this book, nanoporous materials are defined as those porous materials with pore diameters less than 100 nm. Over the last decade, there has been an ever increasing interest and research effort in the synthesis, characterization, functionalization, molecular modeling and design of nanoporous materials. The main challenges in research include the fundamental understanding of structure-property relations and tailor-design of nanostructures for specific properties and applications. Research efforts in this field have been driven by the rapid growing emerging applications such as biosensor, drug delivery, gas separation, energy storage and fuel cell technology, nanocatalysis and photonics. These applications offer exciting new opportunities for scientists to develop new strategies and techniques for the synthesis and applications of these materials. This book provides a series of systematic reviews of the recent developments in nanoporous materials. It covers the following topics: (1) synthesis, processing, characterization and property evaluation; (2) functionalization by physical and/or chemical treatments; (3) experimental and computational studies on fundamental properties, such as catalytic effects, transport and adsorption, molecular sieving and biosorption; (4) applications, including photonic devices, catalysis, environmental pollution control, biological molecules separation and isolation, sensors, membranes, hydrogen and energy storage, etc. Contents:Nanoporous Materials — An Overview (G Q Lu & X S Zhao)Advances in Mesoporous Materials Templated by Nonionic Block Copolymers (C Yu et al.)Zeolite/Mesoporous Molecular Sieve Composite Materials (D T On & S Kaliaguine)Chromium-Containing Ordered Nanoporous Materials (P Selvam)Surfactant-Templated Mesostructured Materials: Synthesis and Compositional Control (M S Wong & W V Knowles)Organic Host-Guest Structures in the Solid State (A Nangia)Nonsurfactant Route to Nanoporous Phenyl-Modified Hybrid Silica Materials (Y Wei et al.)3D Macroporous Photonic Materials Templated by Self Assembled Colloidal Spheres (Z C Zhou & X S Zhao)Hydrophobic Microporous Silica Membranes for Gas Separation and Membrane Reactors (S Giessler et al.)Synthesis and Characterization of Carbon Nanotubes for Hydrogen Storage (H-M Cheng et al.)Physical Adsorption Characterization of Ordered and Amorphous Mesoporous Materials (M Thommes)Molecular Simulation of Adsorption in Porous Materials (D Nicholson)Surface Functionalization of Ordered Nanoporous Silicates (X S Zhao et al.)Surface Alumination of Mesoporous Silicates (R Mokaya)Acidity Measurement of Nanoporous Aluminosilicates — Zeolites and MCM-41 (J Zheng et al.)Nanocatalysts Prepared by the Molecularly Designed Dispersion Process (P Cool et al.)Acidity-enhanced Nanoporous Catalytic Materials (F-S Xiao & Y Han)Modified Mesoporous Materials as Acid and Base Catalysts (D J Macquarrie)Lewis Acid/Base Catalysts Supported on Nanoporous Silica as Environmental Catalysts (V R Choudhary & B S Uphade)Nanoporous Catalysts for Shape-Selective Synthesis of Specialty Chemicals: A Review of Synthesis of 4,4'-Dialkylbiphenyl (J-P Shen & C Song)Catalysis Involving Mesoporous Molecular Sieves (W S Ahn et al.)Adsorption and Transport in Nanoporous Materials (J P B Mota)Adsorption of Organic Molecules in Nanoporous Adsorbents from Aqueous Solution (R Denoyel)Functionalized Nanoporous Adsorbents for Environmental Remediation (M C Burleigh & S Dai)Nanoporous Adsorbents for Air Pollutant Removal (P Le Cloirrec)Bioadsorption and Separation with Nanoporous Materials (A Daehler et al.)Nanoporous Materials as Supports for Enzyme Immobilization (H H P Yiu & P A Wright)A Novel Non-surfactant Route to Nanoporous Materials and its Biological Applications (Y Wei & K-Y Qiu) Readership: Researchers in nanotechnology, chemical engineering, physical chemistry and solid state chemistry.

Computational Materials Engineering

Computational Materials Engineering
Achieving High Accuracy and Efficiency in Metals Processing Simulations

by Maciej Pietrzyk,Lukasz Madej,Lukasz Rauch,Danuta Szeliga

  • Publisher : Butterworth-Heinemann
  • Release : 2015-07-14
  • Pages : 376
  • ISBN : 0124167241
  • Language : En, Es, Fr & De
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Computational Materials Engineering: Achieving High Accuracy and Efficiency in Metals Processing Simulations describes the most common computer modeling and simulation techniques used in metals processing, from so-called "fast" models to more advanced multiscale models, also evaluating possible methods for improving computational accuracy and efficiency. Beginning with a discussion of conventional fast models like internal variable models for flow stress and microstructure evolution, the book moves on to advanced multiscale models, such as the CAFÉ method, which give insights into the phenomena occurring in materials in lower dimensional scales. The book then delves into the various methods that have been developed to deal with problems, including long computing times, lack of proof of the uniqueness of the solution, difficulties with convergence of numerical procedures, local minima in the objective function, and ill-posed problems. It then concludes with suggestions on how to improve accuracy and efficiency in computational materials modeling, and a best practices guide for selecting the best model for a particular application. Presents the numerical approaches for high-accuracy calculations Provides researchers with essential information on the methods capable of exact representation of microstructure morphology Helpful to those working on model classification, computing costs, heterogeneous hardware, modeling efficiency, numerical algorithms, metamodeling, sensitivity analysis, inverse method, clusters, heterogeneous architectures, grid environments, finite element, flow stress, internal variable method, microstructure evolution, and more Discusses several techniques to overcome modeling and simulation limitations, including distributed computing methods, (hyper) reduced-order-modeling techniques, regularization, statistical representation of material microstructure, and the Gaussian process Covers both software and hardware capabilities in the area of improved computer efficiency and reduction of computing time

Scientific and Technical Aerospace Reports

Scientific and Technical Aerospace Reports
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1994
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Characterization of Porous Solids VII

Characterization of Porous Solids VII
Proceedings of the 7th International Symposium on the Characterization of Porous Solids (COPS-VII), Aix-en-Provence, France, 26-28 May 2005

by Philip Llewellyn,Francisco Rodríguez Reinoso,Jean Rouqerol,Nigel Seaton

  • Publisher : Elsevier
  • Release : 2006-08-07
  • Pages : 748
  • ISBN : 0080463711
  • Language : En, Es, Fr & De
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The 7th International Symposium on the Characterization of Porous Solids (COPS-VII) was held in the Congress Centre in Aix-en-Provence between the 25th-28th May 2005. The symposium covered recent results of fundamental and applied research on the characterization of porous solids. Papers relating to characterization methods such as gas adsorption and liquid porosimetry, X-ray techniques and microscopic measurements as well as the corresponding molecular modelling methods were given. These characterization methods were shown to be applied to all types of porous solids such as clays, carbons, ordered mesoporous materials, porous glasses, oxides, zeolites and metal organic frameworks. * 36 oral presentations and 166 posters and around 230 guests from 27 countries. * A large part of this symposium was devoted to the use computational methods to characterise porous solids

The Science Reports of the Tōhoku University

The Science Reports of the Tōhoku University
Physics and astronomy. Eighth series

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1997
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Includes Annual reports for the Physics and Astronomy Departments.

Zeolites and Mesoporous Materials at the Dawn of the 21st Century

Zeolites and Mesoporous Materials at the Dawn of the 21st Century
Proceedings of the 13th International Zeolite Conference, Montpellier, France, 8-13 July 2001

by A. Galarneau,F. Di Renzo,F. Fajula,J. Vedrine

  • Publisher : Elsevier
  • Release : 2001-08-13
  • Pages : 528
  • ISBN : 9780080543918
  • Language : En, Es, Fr & De
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The Zeolites and Mesporous Materials at the Dawn of the 21st Century Proceedings are the expression of the oral and poster communications which where presented during the 13th International Zeolite Conference (IZC). They are subdivided into 32 thematic sessions starting from the genesis of materials to their applications through their characterisation. The paper volume contains the full texts of the 5 plenary and 6 keynote lectures and informative summaries of 150 oral and 540 poster presentations. These contributions have been selected among the 903 submissions received from a total of 57 countries! In order to gather all the communications in a handy document, the full texts of oral and poster presentations are available in CD-ROM. Besides the fields of zeolite science always represented at IZC (synthesis, characterisation, catalysis, etc¿), some subjects strengthened their position (mesoporous materials, theory and modelling), new areas emerge (advanced materials, environmental and life sciences) and older ones regain interest (natural zeolites). The understanding and development of the unique properties of porous materials relies on a unique blend of multidisciplinary knowledge: material science, with the implication of organic and colloid chemistry, to prepare micro- and mesoporous materials, surface and adsorption science sustained by theory and modelling to understand the peculiar behaviour of molecules in confined systems, special branches of catalysis, physics, chemical engineering and life science to design novel applications. The gathering of these elements is at the basis of a fruitful and evolutionary zeolite science, as it is hopefully reflected by these proceedings.

Characterisation of Porous Solids V

Characterisation of Porous Solids V
A Book

by G. Kreysa,J.P. Baselt,KK Unger

  • Publisher : Elsevier
  • Release : 2000-04-11
  • Pages : 700
  • ISBN : 9780080528892
  • Language : En, Es, Fr & De
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The Fifth International Symposium on the Characterisation of Porous Solids (COPS-V) was held at Heidelberg, Germany, from May 30 to June 2, 1999. About 220 participants from 25 countries enjoyed a very successful meeting with 32 lectures and 155 poster presentations. The Symposium started with a highly stimulating lecture by Sir John Meurig Thomas, Cambridge, highlighting the recent developments in engineering of new catalysts. The following two full sessions were devoted to theory, modelling and simulation which provide the basis for the interpretation of pore structural data of adsorbents and finely dispersed solids. Sessions 2 and 3 focused on the advances in the synthesis and characterisation of highly ordered inorganic adsorbents and carbons. Sessions 4 and 5 addressed important questions with respect to the characterisation of porous solids by sorption measurement and other related techniques. The intensive three-day programme provided a stimulating forum for the exchange of novel research findings, concepts, techniques and materials which are collected in this volume.

Recent Advances in the Science and Technology of Zeolites and Related Materials

Recent Advances in the Science and Technology of Zeolites and Related Materials
Proceedings of the 14th International Zeolite Conference, Cape Town, South Africa, 25-30th April 2004

by Anonim

  • Publisher : Elsevier
  • Release : 2004-12-18
  • Pages : 1158
  • ISBN : 0080960839
  • Language : En, Es, Fr & De
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Recent Advances in the Science and Technology of Zeolites and Related Materials

Publications of the National Institute of Standards and Technology ... Catalog

Publications of the National Institute of Standards and Technology ... Catalog
A Book

by National Institute of Standards and Technology (U.S.)

  • Publisher : Unknown Publisher
  • Release : 1994
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density

Characterization of Porous Solids and Powders: Surface Area, Pore Size and Density
A Book

by Seymour Lowell,Joan E. Shields,Martin A. Thomas,Matthias Thommes

  • Publisher : Springer Science & Business Media
  • Release : 2006-04-24
  • Pages : 350
  • ISBN : 9781402023026
  • Language : En, Es, Fr & De
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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.

Characterization of Porous Solids

Characterization of Porous Solids
A Book

by H. Kral,Jean Rouquerol,Kenneth S.W. Sing,KK Unger

  • Publisher : Elsevier
  • Release : 1988-04-01
  • Pages : 644
  • ISBN : 9780080960739
  • Language : En, Es, Fr & De
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The importance of porosity has long been recognized by scientists and engineers. Porous solids are widely encountered in industry and everyday life and their behaviour, e.g. chemical reactivity, adsorptive capacity, and catalytic activity is dependent on their pore structure. A considerable amount of work on porous solids has been undertaken both in academic and in industrial laboratories. However, all this activity is in urgent need of a critical appraisal. To undertake this task, a number of leading experts in the field of adsorption, porosimetry, X-ray and neutron scattering, optical and electron microscopy, calorimetry and fluid permeation, were brought together at the 1987 IUPAC (COPS I) Symposium. This proceedings volume provides an up-to-date overall review of the theoretical foundations for modelling and characterizing porous systems. It deals with most of the techniques in current use as applied to both model systems and porous solids of industrial importance. The reader will find the description and discussion of a number of novel techniques as well as a critical appraisal and comparison of the more established methods. All those concerned with the characterization of porous solids in academic and industrial laboratories will find much to interest them in this volume. It should be on the bookshelf of applied research centres involved in adsorption, catalysis, purification of gases and liquids, pigments, fillers, building materials, etc.

Bottom-up Nanofabrication: Self-assemblies-I

Bottom-up Nanofabrication: Self-assemblies-I
A Book

by Katsuhiko Ariga,Hari Singh Nalwa

  • Publisher : American Scientific Publishers
  • Release : 2009
  • Pages : 6
  • ISBN : 9781588830821
  • Language : En, Es, Fr & De
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Chemical Binding and Structure

Chemical Binding and Structure
A Book

by J. E. Spice

  • Publisher : Elsevier
  • Release : 2016-01-22
  • Pages : 410
  • ISBN : 1483226972
  • Language : En, Es, Fr & De
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Chemical Binding and Structure describes the chemical binding and structure in terms of current chemical theory. This book is composed of 13 chapters, and starts with a presentation of the principles of the old and modified quantum theory and its application. The next chapters cover some basic topics related to chemical binding and structure, including electrons, the periodic table, the electrovalent and covalent bonds, and molecular geometry. These topics are followed by discussions on the nature of the bond in transition metal complexes; electronic and crystal structure; crystallinity; and other states of matter. The concluding chapters are devoted to some analytical techniques for structure determination, such as diffraction and spectroscopic methods. This book is of value to high school and college chemistry teachers and students.

Applied Science & Technology Index

Applied Science & Technology Index
A Book

by Anonim

  • Publisher : Unknown Publisher
  • Release : 2000
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Chemistry of Zeolites and Related Porous Materials

Chemistry of Zeolites and Related Porous Materials
Synthesis and Structure

by Ruren Xu,Wenqin Pang,Jihong Yu,Qisheng Huo,Jiesheng Chen

  • Publisher : John Wiley & Sons
  • Release : 2009-05-29
  • Pages : 616
  • ISBN : 0470822368
  • Language : En, Es, Fr & De
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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.

Mesoporous Zeolites

Mesoporous Zeolites
Preparation, Characterization and Applications

by Javier GarcÃa-MartÃnez,Kunhao Li

  • Publisher : John Wiley & Sons
  • Release : 2015-05-26
  • Pages : 608
  • ISBN : 3527335749
  • Language : En, Es, Fr & De
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Authored by a top-level team of both academic and industrial researchers in the field, this is an up-to-date review of mesoporous zeolites. The leading experts cover novel preparation methods that allow for a purpose-oriented fine-tuning of zeolite properties, as well as the related materials, discussing the specific characterization methods and the applications in close relation to each individual preparation approach. The result is a self-contained treatment of the different classes of mesoporous zeolites. With its academic insights and practical relevance this is a comprehensive handbook for researchers in the field and related areas, as well as for developers from the chemical industry.

Computational Plasticity

Computational Plasticity
A Book

by Eugenio Oñate,Roger Owen

  • Publisher : Springer Science & Business Media
  • Release : 2010-03-25
  • Pages : 265
  • ISBN : 9781402065774
  • Language : En, Es, Fr & De
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This book contains 14 invited contributions written by distinguished authors who participated in the VIII International Conference on Computational Plasticity held at CIMNE/UPC (www.cimne.com) from 5-8 September 2005, in Barcelona, Spain. The chapters present recent progress and future research directions in the field of computational plasticity.

Physics Briefs

Physics Briefs
Physikalische Berichte

by Anonim

  • Publisher : Unknown Publisher
  • Release : 1992
  • Pages : 329
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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