Computer Simulation of Chemical Reactions in Porous Materials PDF Download

Author: Christoffer Heath Turner
Publisher:
ISBN:
Category :
Languages : en
Pages : 208

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Book Description
Keywords: molecule, confine, simulation, nanopore, carbon, reaction, Monte Carlo, ACT, TST, rate, RxMC, catalysis, equilibrium, selectivity.

Author:
Publisher:
ISBN:
Category :
Languages : en
Pages :

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Book Description
Understanding reactions in nanoporous materials from a purely experimental perspective is a difficult task. Measuring the chemical composition of a reacting system within a catalytic material is usually only accomplished through indirect methods, and it is usually impossible to distinguish between true chemical equilibrium and metastable states. In addition, measuring molecular orientation or distribution profiles within porous systems is not easily accomplished. However, molecular simulation techniques are well-suited to these challenges. With appropriate simulation techniques and realistic molecular models, it is possible to validate the dominant physical and chemical forces controlling nanoscale reactivity. Novel nanostructured catalysts and supports can be designed, optimized, and tested using high-performance computing and advanced modeling techniques in order to guide the search for next-generation catalysts - setting new targets for the materials synthesis community. We have simulated the conversion of several different equilibrium-limited reactions within microporous carbons and we find that the pore size, pore geometry, and surface chemistry are important factors for determining the reaction yield. The equilibrium-limited reactions that we have modeled include nitric oxide dimerization, ammonia synthesis, and the esterification of acetic acid, all of which show yield enhancements within microporous carbons. In conjunction with a yield enhancement of the esterification reaction, selective adsorption of ethyl acetate within carbon micropores demonstrates an efficient method for product recovery. Additionally, a new method has been developed for simulating reaction kinetics within porous materials and other heterogeneous environments. The validity of this technique is first demonstrated by reproducing the kinetics of hydrogen iodide decomposition in the gas phase, and then predictions are made within slit-shaped carbon pores and carbon nanotubes. The rate cons.

Author: Kim E. Jelfs
Publisher: Royal Society of Chemistry
ISBN: 1788019008
Category : Computers
Languages : en
Pages : 325

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Book Description
This book covers key approaches in the modelling of porous materials, with a focus on how these can be used for structure prediction and to rationalise or predict a range of properties.

Author: Robert J. Kee
Publisher: John Wiley & Sons
ISBN: 1119186285
Category : Science
Languages : en
Pages : 793

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Book Description
A guide to the theoretical underpinnings and practical applications of chemically reacting flow Chemically Reacting Flow: Theory, Modeling, and Simulation, Second Edition combines fundamental concepts in fluid mechanics and physical chemistry while helping students and professionals to develop the analytical and simulation skills needed to solve real-world engineering problems. The authors clearly explain the theoretical and computational building blocks enabling readers to extend the approaches described to related or entirely new applications. New to this Second Edition are substantially revised and reorganized coverage of topics treated in the first edition. New material in the book includes two important areas of active research: reactive porous-media flows and electrochemical kinetics. These topics create bridges between traditional fluid-flow simulation approaches and transport within porous-media electrochemical systems. The first half of the book is devoted to multicomponent fluid-mechanical fundamentals. In the second half the authors provide the necessary fundamental background needed to couple reaction chemistry into complex reacting-flow models. Coverage of such topics is presented in self-contained chapters, allowing a great deal of flexibility in course curriculum design. • Features new chapters on reactive porous-media flow, electrochemistry, chemical thermodynamics, transport properties, and solving differential equations in MATLAB • Provides the theoretical underpinnings and practical applications of chemically reacting flow • Emphasizes fundamentals, allowing the analyst to understand fundamental theory underlying reacting-flow simulations • Helps readers to acquire greater facility in the derivation and solution of conservation equations in new or unusual circumstances • Reorganized to facilitate use as a class text and now including a solutions manual for academic adopters Computer simulation of reactive systems is highly efficient and cost-effective in the development, enhancement, and optimization of chemical processes. Chemically Reacting Flow: Theory, Modeling, and Simulation, Second Edition helps prepare graduate students in mechanical or chemical engineering, as well as research professionals in those fields take utmost advantage of that powerful capability.

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: Olaf Kolditz
Publisher: Springer
ISBN: 3319682253
Category : Science
Languages : en
Pages : 310

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Book Description
The book comprises the 3rd collection of benchmarks and examples for porous and fractured media mechanics. Analysis of thermo-hydro-mechanical-chemical (THMC) processes is essential to a wide area of applications in environmental engineering, such as geological waste deposition, geothermal energy utilization (shallow and deep systems), carbon capture and storage (CCS) as well as water resources management and hydrology. In order to assess the feasibility, safety as well as sustainability of geoenvironmental applications, model-based simulation is the only way to quantify future scenarios. This charges a huge responsibility concerning the reliability of conceptual models and computational tools. Benchmarking is an appropriate methodology to verify the quality and validate the concept of models based on best practices. Moreover, benchmarking and code comparison are building strong community links. The 3rd THMC benchmark book also introduces benchmark-based tutorials, therefore the subtitle is selected as “From Benchmarking to Tutoring”. The benchmark book is part of the OpenGeoSys initiative - an open source project to share knowledge and experience in environmental analysis and scientific computation. The new version of OGS-6 is introduced and first benchmarks are presented therein (see appendices).

Author: Zhen (Leo) Liu
Publisher: Springer
ISBN: 3319930281
Category : Technology & Engineering
Languages : en
Pages : 431

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Book Description
This book summarizes, defines, and contextualizes multiphysics with an emphasis on porous materials. It covers various essential aspects of multiphysics, from history, definition, and scope to mathematical theories, physical mechanisms, and numerical implementations. The emphasis on porous materials maximizes readers’ understanding as these substances are abundant in nature and a common breeding ground of multiphysical phenomena, especially complicated multiphysics. Dr. Liu’s lucid and easy-to-follow presentation serve as a blueprint on the use of multiphysics as a leading edge technique for computer modeling. The contents are organized to facilitate the transition from familiar, monolithic physics such as heat transfer and pore water movement to state-of-the-art applications involving multiphysics, including poroelasticity, thermohydro-mechanical processes, electrokinetics, electromagnetics, fluid dynamics, fluid structure interaction, and electromagnetomechanics. This volume serves as both a general reference and specific treatise for various scientific and engineering disciplines involving multiphysics simulation and porous materials.

Author: Lutz Franke
Publisher: Cuvillier Verlag
ISBN: 3736929021
Category : Architecture
Languages : en
Pages : 416

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Book Description
Foreword Porous mineral materials can be damaged by both physical and chemical attack. The presence of an aggressive solution in the pores may induce dissolution of the porous substrate and precipitation of damaging solids, cause chemical changes, or induce swelling processes, all of which lead to damaging mechanical stresses and substrate loss. These damage mechanisms can be denoted altogether as corrosion. Corrosive processes are dependent on the moisture, the temperature, and the concentration and nature of the carried species in the solution as well as on the flux rate at variable concentration and other boundary conditions. From 2002 until 2009 the DFG has financially supported our research in the field of materials science in civil engineering, which is focused on the time-dependent description and prediction of the cited damage mechanisms of porous mineral materials by using numerical simulation under real field conditions. Hereby, the modeling of microstructures and transport processes has been extensively studied. The present book holds the reports published by the involved institutes. Each report contains a summary of the main results achieved in their research. High mathematical complexity and computing cost linked to thorough knowledge of physical chemistry has been required for the successful achievement of the research goals. Indeed, the implemented numerical models and simulation programs, some of which are in ongoing development, provide for an increasingly useful tool to predict the described corrosive processes in engineering and underground constructions as well as in historic buildings.

Author: Olaf Kolditz
Publisher: Springer Science & Business Media
ISBN: 3642271774
Category : Computers
Languages : en
Pages : 390

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Book Description
The book comprises an assembly of benchmarks and examples for porous media mechanics collected over the last twenty years. Analysis of thermo-hydro-mechanical-chemical (THMC) processes is essential to many applications in environmental engineering, such as geological waste deposition, geothermal energy utilisation, carbon capture and storage, water resources management, hydrology, even climate chance. In order to assess the feasibility as well as the safety of geotechnical applications, process-based modelling is the only tool to put numbers, i.e. to quantify future scenarios. This charges a huge responsibility concerning the reliability of computational tools. Benchmarking is an appropriate methodology to verify the quality of modelling tools based on best practices. Moreover, benchmarking and code comparison foster community efforts. The benchmark book is part of the OpenGeoSys initiative - an open source project to share knowledge and experience in environmental analysis and scientific computation.

Author: National Research Council
Publisher: National Academies Press
ISBN: 0309168392
Category : Science
Languages : en
Pages : 238

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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.