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

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

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)

Soils are complex materials: they have a particulate structure and fluids can seep through pores, mechanically interacting with the solid skeleton. Moreover, at a microscopic level, the behaviour of the solid skeleton is highly unstable. External loadings are in fact taken by grain chains which are continuously destroyed and rebuilt. Many issues of modeling, even of the physical details of the phenomena, remain open, even obscure; de Gennes listed them not long ago in a critical review. However, despite physical complexities, soil mechanics has developed on the assumption that a soil can be seen as a continuum, or better yet as a medium obtained by the superposition of two and sometimes three con and the other fluids, which occupy the same portion of tinua, one solid space. Furthermore, relatively simple and robust constitutive laws were adopted to describe the stress-strain behaviour and the interaction between the solid and the fluid continua. The contrast between the intrinsic nature of soil and the simplistic engi neering approach is self-evident. When trying to describe more and more sophisticated phenomena (static liquefaction, strain localisation, cyclic mo bility, effects of diagenesis and weathering, ..... ), the nalve description of soil must be abandoned or, at least, improved. Higher order continua, incrementally non-linear laws, micromechanical considerations must be taken into account. A new world was opened, where basic mathematical questions (such as the choice of the best tools to model phenomena and the proof of the well-posedness of the consequent problems) could be addressed.

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.

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.

The Proceedings of the 24th International Solvay Conference on Chemistry comprise contributed short personal statements and transcripts of in-depth discussions on 'Catalysis in Chemistry and Biology' from a by-invitation-only select group of 48 eminent scientists, including four Nobel Laureates, from all parts of the world. The theme of the conference was presented in six sessions, along which the Proceedings are organized. The first session on 'Homogeneous Catalysis,' chaired by Professor Robert Grubbs, is devoted to basic research on catalysis in homogeneous solutions and applications thereof. 'Heterogeneous Catalysis and Characterization of Catalyst Surfaces,' chaired by Professor Gerhard Ertl, includes extensive references to industrial applications of catalysis on solid supports, and discussions on the experimental techniques used in this field. 'Catalysis by Microporous Materials,' chaired by Professor Mark E. Davis, is devoted to a detailed characterization of this particular class of solid support catalysts, with special emphasis on model analysis of the processes catalyzed by these materials. 'Catalysis under Extreme Conditions: Studies at High Pressure and High Temperatures -- Relations with Processes in Nature,' chaired by Professor Henk N W Lekkerkerker, broadens the scope of the two preceding sessions with exciting illustrations. The sessions on 'Catalysis by Protein Enzymes,' chaired by Prof. JoAnne Stubbe, and 'Catalysis by Ribozymes in Molecular Machines,' chaired by Prof. David Lilley, present at the same time an exciting extension of and a contrast to the initial four sessions. The combination of the six sessions provides an impressive overview, giving innovative insights into relationships between catalysis in chemical processes and in biological systems, and a unique outlook to anticipated developments in the coming years and the more distant future.

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. This book 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.

Soils are complex materials: they have a particulate structure and fluids can seep through pores, mechanically interacting with the solid skeleton. Moreover, at a microscopic level, the behaviour of the solid skeleton is highly unstable. External loadings are in fact taken by grain chains which are continuously destroyed and rebuilt. Many issues of modeling, even of the physical details of the phenomena, remain open, even obscure; de Gennes listed them not long ago in a critical review. However, despite physical complexities, soil mechanics has developed on the assumption that a soil can be seen as a continuum, or better yet as a medium obtained by the superposition of two and sometimes three con and the other fluids, which occupy the same portion of tinua, one solid space. Furthermore, relatively simple and robust constitutive laws were adopted to describe the stress-strain behaviour and the interaction between the solid and the fluid continua. The contrast between the intrinsic nature of soil and the simplistic engi neering approach is self-evident. When trying to describe more and more sophisticated phenomena (static liquefaction, strain localisation, cyclic mo bility, effects of diagenesis and weathering, ..... ), the nalve description of soil must be abandoned or, at least, improved. Higher order continua, incrementally non-linear laws, micromechanical considerations must be taken into account. A new world was opened, where basic mathematical questions (such as the choice of the best tools to model phenomena and the proof of the well-posedness of the consequent problems) could be addressed.