Author: Kim Jelfs Publisher: Royal Society of Chemistry ISBN: 1839163321 Category : Technology & Engineering Languages : en Pages : 280
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: C.Richard A. Catlow Publisher: Elsevier ISBN: 0128050586 Category : Technology & Engineering Languages : en Pages : 372
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: J. Douglas Publisher: Birkhäuser ISBN: 3034885644 Category : Science Languages : en Pages : 180
Book Description
Jim Douglas, Jr.' These proceedings reflect some of the thoughts expressed at the Oberwolfach Con ference on Porous Media held June 21-27, 1992, organized by Jim Douglas, Jr., Ulrich Hornung, and Cornelius J, van Duijn. Forty-five scientists attended the conference, and about thirty papers were presented. Fourteen manuscripts were submitted for the proceedings and are incorporated in this volume; they cover a number of aspects of flow and transport in porous media. Indeed, there are 223 individual references in the fourteen papers, but fewer than fifteen are cited in more than one paper. The papers appear in alphabetical order (on the basis of the first author). A brief introduction to each paper is given below. Allen and Curran consider a variety of questions related to the simulation of ground water contamination. Accurate water velocities are essential for acceptable results, and the authors apply mixed finite elements to the pressure equation to obtain these ve locities. Since fine grids are required to resolve heterogenei ties, standard iterative procedures are too slow for practical simulation; the authors introduce a parallelizable, multigrid-based it.erative scheme for the lowest order Raviart-Thomas mixed method. Contaminant transport is approximated through a finite element collocation procedure, and an alternating-direction, modified method of characteristics technique is employed to time-step the simulation. Computational experiments carried out on an nCube 2 computer.
Author: National Research Council Publisher: National Academies Press ISBN: 0309168392 Category : Science Languages : en Pages : 238
Book Description
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author: Chongbin Zhao Publisher: Springer ISBN: 3319084615 Category : Science Languages : en Pages : 363
Book Description
This monograph provides state-of-the-art theoretical and computational findings from investigations on physical and chemical dissolution front instability problems in porous media, based on the author’s own work. Although numerical results are provided to complement theoretical ones, the focus of this monograph is on the theoretical aspects of the topic and those presented in this book are applicable to a wide range of scientific and engineering problems involving the instability of nonlinear dynamic systems. To appeal to a wider readership, common mathematical notations are used to derive the theoretical solutions. The book can be used either as a useful textbook for postgraduate students or as a valuable reference book for computational scientists, mathematicians, engineers and geoscientists.
Author: Wolfgang Ehlers Publisher: Springer Science & Business Media ISBN: 3662049996 Category : Technology & Engineering Languages : en Pages : 459
Book Description
The present volume offers a state-of-the-art report on the various recent sci entific developments in the Theory of Porous Media (TPM) comprehending the basic theoretical concepts in continuum mechanics on porous and mul tiphasic materials as well as the wide range of experimental and numerical applications. Following this, the volume does not only address the sophisti cated reader but also the interested beginner in the area of Porous Media by presenting a collection of articles. These articles written by experts in the field concern the fundamental approaches to multiphasic and porous materials as well as various applications to engineering problems. In many branches of engineering just as in applied natural sciences like bio- and chemomechanics, one often has to deal with continuum mechanical problems which cannot be uniquely classified within the well-known disci plines of either "solid mechanics" or "fluid mechanics". These problems, characterized by the fact that they require a unified treatment of volumetri cally coupled solid-fluid aggregates; basically fall into the categories of either mixtures or porous media. Following this, there is a broad variety of problems ranging in this category as for example the investigation of reacting fluid mix tures or solid-fluid suspensions as well as the investigation of the coupled solid deformation and pore-fluid flow behaviour of liquid- and gas-saturated porous solid skeleton materials like geomaterials (soil, rock, concrete, etc. ), polymeric and metallic foams or biomaterials (hard and soft tissues, etc).
Author: Malgorzata Borowko Publisher: CRC Press ISBN: 1420030035 Category : Science Languages : en Pages : 958
Book Description
This volume presents computer simulation methods and mathematical modelling of physical processes used in surface science research. It offers in-depth analysis of advanced theoretical approaches to behaviours of fluids in contact with porous, semiporous and nonporous solid surfaces. The book also explores interfacial systems for a wide variety of p
Author: Martin A. Diaz Viera Publisher: CRC Press ISBN: 041566537X Category : Mathematics Languages : en Pages : 372
Book Description
Porous media are broadly found in nature and their study is of high relevance in our present lives. In geosciences porous media research is fundamental in applications to aquifers, mineral mines, contaminant transport, soil remediation, waste storage, oil recovery and geothermal energy deposits. Despite their importance, there is as yet no complete understanding of the physical processes involved in fluid flow and transport. This fact can be attributed to the complexity of the phenomena which include multicomponent fluids, multiphasic flow and rock-fluid interactions. Since its formulation in 1856, Darcy’s law has been generalized to describe multi-phase compressible fluid flow through anisotropic and heterogeneous porous and fractured rocks. Due to the scarcity of information, a high degree of uncertainty on the porous medium properties is commonly present. Contributions to the knowledge of modeling flow and transport, as well as to the characterization of porous media at field scale are of great relevance. This book addresses several of these issues, treated with a variety of methodologies grouped into four parts: I Fundamental concepts II Flow and transport III Statistical and stochastic characterization IV Waves The problems analyzed in this book cover diverse length scales that range from small rock samples to field-size porous formations. They belong to the most active areas of research in porous media with applications in geosciences developed by diverse authors. This book was written for a broad audience with a prior and basic knowledge of porous media. The book is addressed to a wide readership, and it will be useful not only as an authoritative textbook for undergraduate and graduate students but also as a reference source for professionals including geoscientists, hydrogeologists, geophysicists, engineers, applied mathematicians and others working on porous media.
Author: John H. Cushman Publisher: CRC Press ISBN: 1315354535 Category : Science Languages : en Pages : 1726
Book Description
This new edition adds several new chapters and is thoroughly updated to include data on new topics such as hydraulic fracturing, CO2 sequestration, sustainable groundwater management, and more. Providing a complete treatment of the theory and practice of groundwater engineering, this new handbook also presents a current and detailed review of how to model the flow of water and the transport of contaminants both in the unsaturated and saturated zones, covers the protection of groundwater, and the remediation of contaminated groundwater.
Author: Kim Jelfs
Author: C.Richard A. Catlow
Author: J. Douglas
Author: National Research Council
Author: Chongbin Zhao
Author: Wolfgang Ehlers
Author: Malgorzata Borowko
Author: Martin A. Diaz Viera
Author: 
Author: John H. Cushman