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Modelling And Simulation In The Science Of Micro And Meso Porous Materials

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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 Book
Author : C.Richard A. Catlow,Veronique Van Speybroeck,Rutger van Santen
Publisher : Elsevier
Release : 2017-09-20
ISBN : 0128050586
Language : En, Es, Fr & De

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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

Nanoporous Materials Science and Engineering

Nanoporous Materials  Science and Engineering Book
Author : G Q Lu,X S Zhao
Publisher : World Scientific
Release : 2004-11-22
ISBN : 178326179X
Language : En, Es, Fr & De

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Book Description :

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 Chemistry Methods

Computational Chemistry Methods Book
Author : Ponnadurai Ramasami
Publisher : Walter de Gruyter GmbH & Co KG
Release : 2020-08-10
ISBN : 3110631628
Language : En, Es, Fr & De

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Book Description :

This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.

Handbook Of Porous Materials Synthesis Properties Modeling And Key Applications In 4 Volumes

Handbook Of Porous Materials  Synthesis  Properties  Modeling And Key Applications  In 4 Volumes  Book
Author : Anonim
Publisher : World Scientific
Release : 2020-10-20
ISBN : 9811223246
Language : En, Es, Fr & De

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Book Description :

This four-volume handbook gives a state-of-the-art overview of porous materials, from synthesis and characterization and simulation all the way to manufacturing and industrial applications. The editors, coming from academia and industry, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 37 expert authors in 14 chapters, they construct the story of porous carbons, ceramics, zeolites and polymers from varied viewpoints: surface and colloidal science, materials science, chemical engineering, and energy engineering. Volumes 1 and 2 cover the fundamentals of preparation, characterisation, and simulation of porous materials. Working from the fundamentals all the way to the practicalities of industrial production processes, the subjects include hierarchical materials, in situ and operando characterisation using NMR, X-Ray scattering and tomography, state-of-the-art molecular simulations of adsorption and diffusion in crystalline nanoporous materials, as well as the emerging areas of bio-artificing and drug delivery. Volume 3 focuses on porous materials in industrial separation applications, including adsorption separation, membrane separation, and osmotic distillation. Finally, and highly relevant to tomorrow's energy challenges, Volume 4 explains the energy engineering aspects of applying porous materials in supercapacitors, fuel cells, batteries, electrolysers and sub-surface energy applications.The text contains many high-quality colourful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with porous materials.Related Link(s)

Modeling and Simulation of Heterogeneous Catalytic Reactions

Modeling and Simulation of Heterogeneous Catalytic Reactions Book
Author : Olaf Deutschmann
Publisher : John Wiley & Sons
Release : 2013-09-18
ISBN : 3527639888
Language : En, Es, Fr & De

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Book Description :

The Nobel Prize in Chemistry 2007 awarded to Gerhard Ertl for his groundbreaking studies in surface chemistry highlighted the importance of heterogeneous catalysis not only for modern chemical industry but also for environmental protection. Heterogeneous catalysis is seen as one of the key technologies which could solve the challenges associated with the increasing diversification of raw materials and energy sources. It is the decisive step in most chemical industry processes, a major method of reducing pollutant emissions from mobile sources and is present in fuel cells to produce electricity. The increasing power of computers over the last decades has led to modeling and numerical simulation becoming valuable tools in heterogeneous catalysis. This book covers many aspects, from the state-of-the-art in modeling and simulations of heterogeneous catalytic reactions on a molecular level to heterogeneous catalytic reactions from an engineering perspective. This first book on the topic conveys expert knowledge from surface science to both chemists and engineers interested in heterogeneous catalysis. The well-known and international authors comprehensively present many aspects of the wide bridge between surface science and catalytic technologies, including DFT calculations, reaction dynamics on surfaces, Monte Carlo simulations, heterogeneous reaction rates, reactions in porous media, electro-catalytic reactions, technical reactors, and perspectives of chemical and automobile industry on modeling heterogeneous catalysis. The result is a one-stop reference for theoretical and physical chemists, catalysis researchers, materials scientists, chemical engineers, and chemists in industry who would like to broaden their horizon and get a substantial overview on the different aspects of modeling and simulation of heterogeneous catalytic reactions.

Characterisation of Porous Solids VIII

Characterisation of Porous Solids VIII Book
Author : Nigel Seaton,Francisco R Reinoso,Philip Llewellyn,Stefan Kaskel
Publisher : Royal Society of Chemistry
Release : 2009-03-10
ISBN : 1847559417
Language : En, Es, Fr & De

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Book Description :

This unique book is the Proceedings of the 8th International Symposium on the Characterisation of Porous Solids, known also as "COPS VIII". The conference is one of a series, held every three years, which covers developments in methods for the characterisation of porous materials, and applications of those methods. The scope of the conference: COPS VIII is concerned with fundamental and applied research on the characterisation of the structure of porous materials, and the relationship between structure and material performance. The scope includes experimental characterisation methods such as X-Ray diffraction, NMR, adsorption, mercury intrusion, and calorimetry; theoretical and simulation methods used to interpret experimental data, such as molecular simulation, classical and statistical mechanical theory, and pore network modelling; and applied research on the impact of measured material properties on performance in applications.

Physical Chemistry Research for Engineering and Applied Sciences Three Volume Set

Physical Chemistry Research for Engineering and Applied Sciences   Three Volume Set Book
Author : Eli M. Pearce,Bob A. Howell,Richard A. Pethrick,Gennady E. Zaikov
Publisher : CRC Press
Release : 2015-06-24
ISBN : 1482262339
Language : En, Es, Fr & De

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Book Description :

This 3-volume set covers new research and applications on physical chemical for engineering and applied sciences. Volume 1 discusses the principles and technological implications of industrial chemistry and biochemical physics. Volume 2 presents some fascinating phenomena associated with the remarkable features of high performance polymers and also

Computer Simulation of Porous Materials

Computer Simulation of Porous Materials Book
Author : Kim Jelfs
Publisher : Royal Society of Chemistry
Release : 2021-08-31
ISBN : 1839163321
Language : En, Es, Fr & De

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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.

Characterization of Porous Solids VI

Characterization of Porous Solids VI Book
Author : Anonim
Publisher : Elsevier
Release : 2002-11-14
ISBN : 9780080528915
Language : En, Es, Fr & De

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Book Description :

This book contains 99 of the papers that were presented at the 6th in the series of Symposia on Characterization of Porous Solids held in Alicante, Spain, May 2002. Written by leading international specialists in the subject, the contributions represent an up-to-date and authoritative account of recent developments around the world in the major methods used to characterize porous solids. The book is a useful work of reference for anyone interested in characterizing porous solids, such as MCM-41 mesoporous materials, pillared clays, etc. Papers on pore structure determination using gas adsorption feature strongly, together with papers on small angle scattering methods, mercury porosimetry, microcalorimetry, scanning probe microscopies, and image analysis.

Adsorption and Transport at the Nanoscale

Adsorption and Transport at the Nanoscale Book
Author : Nick Quirke
Publisher : CRC Press
Release : 2005-12-15
ISBN : 9780415327015
Language : En, Es, Fr & De

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Book Description :

Nanoporous materials are used widely in industry as adsorbents, particularly for applications where selective adsorption of one fluid component from a mixture is important. Nanoscale structures are of increasing interest for micro- and nanofluidic devices. Computational methods have an important role to play in characterizing, understanding, and designing such materials. Adsorption and Transport at the Nanoscale gives a survey of computational methods and their applications in this burgeoning field. Beginning with an overview of adsorption and transport phenomena at the nanoscale, this book details several important simulation techniques for characterization and modeling of nanomaterials and surfaces. Expert contributors from Europe, Asia, and the US discuss topics including Monte Carlo simulation for modeling gas adsorption; experimental and simulation studies of aniline in activated carbon fibers; molecular simulation of templated mesoporous materials and adsorption of guest molecules in zeolitic materials; as well as computer simulation of isothermal mass transport in graphitic slit pores. These studies elucidate the chemical and physical phenomena while demonstrating how to perform the simulation techniques, illustrating their advantages, drawbacks, and limitations. A survey of recent progress in numerical simulation of nanomaterials, Adsorption and Transport at the Nanoscale explains the central role of molecular simulation in characterizing and designing novel materials and devices.

Hysteresis in Porous Materials

Hysteresis in Porous Materials Book
Author : Alicia H. Kim,Robert A. Guyer
Publisher : John Wiley & Sons
Release : 2014-12-22
ISBN : 3527333029
Language : En, Es, Fr & De

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Book Description :

The book provides the reader with the knowledge, tools, and methods to understand the phenomenon of hysteresis in porous materials. As many challenges have been met only recently, the book summarizes the research results usually found only scattered in the literature, connecting knowledge from traditionally separated research fields to provide a better understanding of the physical phenomena of coupled elastic-fluid systems. The result is an invaluable self-contained reference book for materials scientists, civil, mechanical and construction engineers concerned with development and maintenance of structures made of porous materials.

Submicron Porous Materials

Submicron Porous Materials Book
Author : Paolo Bettotti
Publisher : Springer
Release : 2017-03-22
ISBN : 3319530356
Language : En, Es, Fr & De

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Book Description :

This book covers the latest research on porous materials at the submicron scale and inspires readers to better understand the porosity of materials, as well as to develop innovative new materials. A comprehensive range of materials are covered, including carbon-based and organic-based porous materials, porous anodic alumina, silica, and titania-based sol-gel materials. The fabrication, characterization, and applications of these materials are all explored, with applications ranging from sensors, thermoelectrics, catalysis, energy storage, to photovoltaics. Also of practical use for readers are chapters that describe the basics of porous silicon fabrication and its use in optical sensing and drug delivery applications; how thermal transport is affected in porous materials; how to model diffusion in porous materials; and a unique chapter on an innovative spectroscopic technique used to characterize materials' porosity. This is an ideal book for graduate students, researchers, and professionals who work with porous materials.

Carbon Nanotubes

Carbon Nanotubes Book
Author : A. K. Haghi,Sabu Thomas
Publisher : CRC Press
Release : 2015-02-03
ISBN : 1482259877
Language : En, Es, Fr & De

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Book Description :

This book presents the diversity of recent advances in carbon nanotubes from a broad perspective that will be useful for scientists as well as for graduate students and engineers. Presenting leading-edge research in this dynamic field, this volume is an introduction to the physical concepts needed for investigating carbon nanotubes and other one-dimensional solid-state systems. Written for a wide scientific readership, each chapter consists of an instructive approach to the topic and sustainable ideas for solutions. Carbon nanotubes, with their extraordinary mechanical and unique electronic properties, have garnered much attention in recent years. With a broad range of potential applications, including nanoelectronics, composites, chemical sensors, biosensors, microscopy, nanoelectromechanical systems, and many more, the scientific community is more motivated than ever to move beyond basic properties and explore the real issues associated with carbon nanotube-based applications. Carbon nanotubes are exceptionally interesting from a fundamental research point of view. They open up new perspectives for various applications, such as nano-transistors in circuits, field-emission displays, artificial muscles, or added reinforcements in alloys. This book reviews the recent progress in modeling of carbon nanotubes and their composites. The advantages and disadvantages of different methods are discussed. The ability of continuum methods to bridge different scales is emphasized. Recommendations for future research are given by focusing on what each method has to learn from the nano-scale. The scope of the book is to provide current knowledge aiming to support researchers entering the scientific area of carbon nanotubes to choose the appropriate modeling tool for accomplishing their study and place their efforts to further improve continuum methods.

Computer Modelling of Microporous Materials

Computer Modelling of Microporous Materials Book
Author : C.Richard A. Catlow,Berend Smit,R.A. van Santen
Publisher : Elsevier
Release : 2004-04-30
ISBN : 9780080472294
Language : En, Es, Fr & De

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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

Adsorption Science and Technology

Adsorption Science and Technology Book
Author : D. Do Duong
Publisher : World Scientific
Release : 2000
ISBN : 9789810242633
Language : En, Es, Fr & De

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Book Description :

This book is the proceedings of the second Pacific Basin Conference on Adsorption Science and Technology that was held May 14-18, 2000 in Brisbane, Australia.

Computational Mesomechanics of Composites

Computational Mesomechanics of Composites Book
Author : Leon L. Mishnaevsky, Jr
Publisher : John Wiley & Sons
Release : 2007-08-20
ISBN : 9780470513187
Language : En, Es, Fr & De

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Book Description :

Mechanical properties of composite materials can be improved by tailoring their microstructures. Optimal microstructures of composites, which ensure desired properties of composite materials, can be determined in computational experiments. The subject of this book is the computational analysis of interrelations between mechanical properties (e.g., strength, damage resistance stiffness) and microstructures of composites. The methods of mesomechanics of composites are reviewed, and applied to the modelling of the mechanical behaviour of different groups of composites. Individual chapters are devoted to the computational analysis of the microstructure- mechanical properties relationships of particle reinforced composites, functionally graded and particle clusters reinforced composites, interpenetrating phase and unidirectional fiber reinforced composites, and machining tools materials.

Simulation Science

Simulation Science Book
Author : Nina Gunkelmann,Marcus Baum
Publisher : Springer Nature
Release : 2020-04-06
ISBN : 3030457184
Language : En, Es, Fr & De

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Book Description :

This book constitutes the refereed proceedings of the Second International Workshop on Simulation Science, held in Clausthal-Zellerfeld, in May 2019. The 12 full papers were carefully reviewed and selected from 47 submissions. The papers are organized according to the following topics: optimization and distributed simulations; simulation of materials; self-organized and porous structures; simulation of materials: finite element and multiscale methods.

Material Science and Engineering

Material Science and Engineering Book
Author : Ping Chen
Publisher : CRC Press
Release : 2016-03-18
ISBN : 1315638886
Language : En, Es, Fr & De

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Book Description :

Material Science and Engineering presents novel and fundamental advances in the field of material science and engineering. This proceedings collects the comprehensive and worldwide research results on Metallic Materials and Applications, Chemical Materials, Electronic Materials, Nanomaterials, Composite and Polymer Materials, Bio and Medical Materi

Simulated Annealing

Simulated Annealing Book
Author : Cher Ming Tan
Publisher : BoD – Books on Demand
Release : 2008-09-01
ISBN : 9537619079
Language : En, Es, Fr & De

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Book Description :

This book provides the readers with the knowledge of Simulated Annealing and its vast applications in the various branches of engineering. We encourage readers to explore the application of Simulated Annealing in their work for the task of optimization.

Characterization of Porous Solids and Powders Surface Area Pore Size and Density

Characterization of Porous Solids and Powders  Surface Area  Pore Size and Density Book
Author : Seymour Lowell,Joan E. Shields,Martin A. Thomas,Matthias Thommes
Publisher : Springer Science & Business Media
Release : 2006-04-24
ISBN : 9781402023026
Language : En, Es, Fr & De

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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.