Chemical Reaction Equilibrium in Nanoporous Materials: NO Dimerization Reaction in Carbon Slit Nanopores PDF Download
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Author:
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Languages : en
Pages : 20
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Book Description
We present a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium in nanoporous materials. We use the reaction ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, nanopore size, bulk pressure, and capillary condensation on the nitric oxide dimerization reaction in a model carbon slit nanopore in equilibrium with a bulk reservoir. In addition to the RxMC simulations, we also utilize the molecular-dynamics method to determine self-diffusion coefficients for confined nonreative mixtures of nitric oxide monomers and dimmers at compositions obtained from the RxMC simulations. We analyze the effects of the temperature, nanopore width, bulk pressure, and capillary condensation on the reaction equilibrium with respect to the reaction conversion, fluid structure, and self-diffusion coefficients. We show that the influence of the temperature, nanopore size, and capillary condensation on the confined reaction equilibrium is quite dramatic while the effect of the bulk pressure on the reaction equilibrium in the carbon slit nanopore is only moderate. The work is an extension of previous work by Turner et al. [J. Chem. Phys. 114, 1851 (2001)] on the confined reactive nitric oxide system.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 20
Get Book Here
Book Description
We present a molecular-level simulation study of the effects of confinement on chemical reaction equilibrium in nanoporous materials. We use the reaction ensemble Monte Carlo (RxMC) method to investigate the effects of temperature, nanopore size, bulk pressure, and capillary condensation on the nitric oxide dimerization reaction in a model carbon slit nanopore in equilibrium with a bulk reservoir. In addition to the RxMC simulations, we also utilize the molecular-dynamics method to determine self-diffusion coefficients for confined nonreative mixtures of nitric oxide monomers and dimmers at compositions obtained from the RxMC simulations. We analyze the effects of the temperature, nanopore width, bulk pressure, and capillary condensation on the reaction equilibrium with respect to the reaction conversion, fluid structure, and self-diffusion coefficients. We show that the influence of the temperature, nanopore size, and capillary condensation on the confined reaction equilibrium is quite dramatic while the effect of the bulk pressure on the reaction equilibrium in the carbon slit nanopore is only moderate. The work is an extension of previous work by Turner et al. [J. Chem. Phys. 114, 1851 (2001)] on the confined reactive nitric oxide system.
Author: Marina Gavrilova
Publisher: Springer Science & Business Media
ISBN: 3540340793
Category : Computers
Languages : en
Pages : 1069
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Book Description
The five-volume set LNCS 3980-3984 constitutes the refereed proceedings of the International Conference on Computational Science and Its Applications, ICCSA 2006. The volumes present a total of 664 papers organized according to the five major conference themes: computational methods, algorithms and applications high performance technical computing and networks advanced and emerging applications geometric modelling, graphics and visualization information systems and information technologies. This is Part V.
Author: T. Grant Glover
Publisher: CRC Press
ISBN: 0429891776
Category : Technology & Engineering
Languages : en
Pages : 530
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Book Description
This text discusses the synthesis, characterization, and application of metal-organic frameworks (MOFs) for the purpose of adsorbing gases. It provides details on the fundamentals of thermodynamics, mass transfer, and diffusion that are commonly required when evaluating MOF materials for gas separation and storage applications and includes a discussion of molecular simulation tools needed to examine gas adsorption in MOFs. Additionally, the work presents techniques that can be used to characterize MOFs after gas adsorption has occurred and provides guidance on the water stability of these materials. Lastly, applications of MOFs are considered with a discussion of how to measure the gas storage capacity of MOFs, a discussion of how to screen MOFs to for filtration applications, and a discussion of the use of MOFs to perform industrial separations, such as olefin/paraffin separations. Throughout the work, fundamental information, such as a discussion on the calculation of MOF surface area and description of adsorption phenomena in packed-beds, is balanced with a discussion of the results from research literature.
Author: S. Lowell
Publisher: Springer Science & Business Media
ISBN: 1402023030
Category : Science
Languages : en
Pages : 365
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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.
Author: Wolfgang E. Nagel
Publisher: Springer Nature
ISBN: 3030806022
Category : Computers
Languages : en
Pages : 577
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Book Description
This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2020. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.
Author: Robert Kelsall
Publisher: John Wiley & Sons
ISBN: 0470020865
Category : Technology & Engineering
Languages : en
Pages : 472
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Book Description
Nanotechnology is a vital new area of research and development addressing the control, modification and fabrication of materials, structures and devices with nanometre precision and the synthesis of such structures into systems of micro- and macroscopic dimensions. Future applications of nanoscale science and technology include motors smaller than the diameter of a human hair and single-celled organisms programmed to fabricate materials with nanometer precision. Miniaturisation has revolutionised the semiconductor industry by making possible inexpensive integrated electronic circuits comprised of devices and wires with sub-micrometer dimensions. These integrated circuits are now ubiquitous, controlling everything from cars to toasters. The next level of miniaturisation, beyond sub-micrometer dimensions into nanoscale dimensions (invisible to the unaided human eye) is a booming area of research and development. This is a very hot area of research with large amounts of venture capital and government funding being invested worldwide, as such Nanoscale Science and Technology has a broad appeal based upon an interdisciplinary approach, covering aspects of physics, chemistry, biology, materials science and electronic engineering. Kelsall et al present a coherent approach to nanoscale sciences, which will be invaluable to graduate level students and researchers and practising engineers and product designers.
Author: Santi Kulprathipanja
Publisher: John Wiley & Sons
ISBN: 9783527629572
Category : Science
Languages : en
Pages : 618
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Book Description
This first book to offer a practical overview of zeolites and their commercial applications provides a practical examination of zeolites in three capacities. Edited by a globally recognized and acclaimed leader in the field with contributions from major industry experts, this handbook and ready reference introduces such novel separators as zeolite membranes and mixed matrix membranes. The first part of the book discusses the history and chemistry of zeolites, while the second section focuses on separation processes. The third and final section treats zeolites in the field of catalysis. The three sections are unified by an examination of how the unique properties of zeolites allow them to function in different capacities as an adsorbent, a membrane and as a catalyst, while also discussing their impact within the industry.
Author: David A. Bell
Publisher: William Andrew
ISBN: 1437778518
Category : Science
Languages : en
Pages : 414
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Book Description
Skyrocketing energy costs have spurred renewed interest in coal gasification. Currently available information on this subject needs to be updated, however, and focused on specific coals and end products. For example, carbon capture and sequestration, previously given little attention, now has a prominent role in coal conversion processes.This book approaches coal gasification and related technologies from a process engineering point of view, with topics chosen to aid the process engineer who is interested in a complete, coal-to-products system. It provides a perspective for engineers and scientists who analyze and improve components of coal conversion processes.The first topic describes the nature and availability of coal. Next, the fundamentals of gasification are described, followed by a description of gasification technologies and gas cleaning processes. The conversion of syngas to electricity, fuels and chemicals is then discussed. Finally, process economics are covered. Emphasis is given to the selection of gasification technology based on the type of coal fed to the gasifier and desired end product: E.g., lower temperature gasifiers produce substantial quantities of methane, which is undesirable in an ammonia synthesis feed. This book also reviews gasification kinetics which is informed by recent papers and process design studies by the US Department of Energy and other groups, and also largely ignored by other gasification books.• Approaches coal gasification and related technologies from a process engineering point of view, providing a perspective for engineers and scientists who analyze and improve components of coal conversion processes • Describes the fundamentals of gasification, gasification technologies, and gas cleaning processes • Emphasizes the importance of the coal types fed to the gasifier and desired end products • Covers gasification kinetics, which was largely ignored by other gasification books - Provides a perspective for engineers and scientists who analyze and improve components of the coal conversion processes - Describes the fundamentals of gasification, gasification technologies, and gas cleaning processes - Covers gasification kinetics, which was largely ignored by other gasification books
Author: Gertz I. Likhtenshtein
Publisher: Springer Nature
ISBN: 3030348229
Category : Science
Languages : en
Pages : 323
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Book Description
Written by a pioneer in the development of spin labeling in biophysics, this expert book covers the fundamentals of nitroxide spin labeling through cutting-edge applications in chemistry, physics, materials science, molecular biology, and biomedicine. Nitroxides have earned their place as one of the most popular organic paramagnets due to their suitability as inhibitors of oxidative processes, as a means to polarize magnetic nuclei, and, in molecular biology, as probes and labels to understand molecular structures and dynamics AS DRAGS FOR CANCER AND OTHER DISEASES. Beginning with an overview of the basic methodology and nitroxides’ 145-year history, this book equips students with necessary background and techniques to undertake original research and industry work in this growing field.
Author: Hartmut Wendt
Publisher: Springer Science & Business Media
ISBN: 366203851X
Category : Science
Languages : en
Pages : 428
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Book Description
Closing the gap between electrochemical engineering science and electrochemical technology, this volume is for all electrochemists and electrochemical engineers, metallurgists, engineers in chemical process, galvanic, metallurgical and electric power industries.
