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Author : Linjiang Chen
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (89 download)
Download or read book Molecular Simulations Studies of Gas Adsorption in Metal-organic Frameworks written by Linjiang Chen and published by . This book was released on 2014 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : T. Grant Glover
Publisher : CRC Press
ISBN 13 : 0429891768
Total Pages : 559 pages
Book Rating : 4.4/5 (298 download)
Download or read book Gas Adsorption in Metal-Organic Frameworks written by T. Grant Glover and published by CRC Press. This book was released on 2018-09-03 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 : Peyman Zoroufchian Moghadam
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (858 download)
Download or read book Molecular Simulation Studies of Gas Adsorption and Separation in Metal-organic Frameworks written by Peyman Zoroufchian Moghadam and published by . This book was released on 2013 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Adsorption in porous materials plays a significant role in industrial separation processes. Here, the host-guest interaction and the pore shape influence the distribution of products. Metal-organic frameworks (MOFs) are promising materials for separation purposes as their diversity due to their building block synthesis from metal corners and organic linker gives rise to a wide range of porous structures. The selectivity differs from MOF to MOF as the size and shapes of their pores are tuneable by altering the organic linkers and thus changing the host-guest interactions in the pores. Using mainly molecular simulation techniques, this work focuses on three types of separations using MOFs. Firstly, the experimental incorporation of calix[4]arenes in MOFs as a linker to create additional adsorption sites is investigated. For a mixture of methane and hydrogen, it is shown that in the calix[4]arene-based MOFs, methane is adsorbed preferentially over hydrogen with much higher selectivities compared to other MOFs in the literature. Remarkably, it was shown that extra voids created by calix[4]arene-based linkers, were accessible to only hydrogen molecules. Secondly, the strong correlation between different pore sizes and shapes in MOFs and their capabilities to separate xylene isomers were investigated for a number of MOFs. Finally, the underlying molecular mechanism of enantioseparation behaviour in a homochiral MOF for a number of chiral diols is presented. The simulation results showed good agreement with experimental enantioselectivity values. It was observed that high enantioselectivity occurs only at high loadings and when a perfect match in terms of size and shape exists between the pore size and the adsorbates. Ultimately, the information obtained from molecular simulations will further our understanding of how network topology, pore size and shape in MOFs influence their performance as selective adsorbents for desired applications.
Author : Seda Keskin
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (115 download)
Download or read book Molecular Simulations for Adsorption-Based CO2 Separation Using Metal Organic Frameworks written by Seda Keskin and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal organic frameworks (MOFs) have received significant attention as a new family of nanoporous materials in the last decade. Variations in geometry, size, and chemical functionality of these materials have led to several thousands of different MOF structures. MOFs typically have high porosities, large surface areas, and reasonable thermal and mechanical stabilities. These properties make them ideal adsorbents for adsorption-based gas separations. It is not practically possible to test the adsorption-based gas separation potential of all available MOFs using purely experimental techniques. Molecular simulations can guide experimental studies by providing insights into the gas adsorption and separation mechanisms of MOFs. Several molecular simulation studies have examined adsorption-based CO2 separation using MOFs due to the importance of CO2 capture for clean energy applications. These simulations have been able to identify the MOF having the most promising CO2 separation properties prior to extensive experimental efforts. The aim of this chapter is to address current opportunities and challenges of molecular simulations of MOFs for adsorption-based CO2 separations and to provide an outlook for prospective simulation studies.
Author : Fahmina Zafar
Publisher : BoD – Books on Demand
ISBN 13 : 9535126628
Total Pages : 168 pages
Book Rating : 4.5/5 (351 download)
Download or read book Metal-Organic Frameworks written by Fahmina Zafar and published by BoD – Books on Demand. This book was released on 2016-10-12 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: The emerging and interesting field of MOF encouraged us to bring forth the book titled ''Metal Organic Frameworks''. The book is divided into three sections. Section A consists of introduction, Section B comprises the synthesis and characterization techniques, and Section C is dedicated to the applications of MOFs. The book would be useful for scientists and researchers interested in the field of MOFs.
Author : Hellmut G. Karge
Publisher : Springer Science & Business Media
ISBN 13 : 3540739661
Total Pages : 411 pages
Book Rating : 4.5/5 (47 download)
Download or read book Adsorption and Diffusion written by Hellmut G. Karge and published by Springer Science & Business Media. This book was released on 2008-06-17 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. The contributions are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 treats fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion. Various methods of measuring adsorption and diffusion are described and discussed.
Author : Jianwen Jiang
Publisher : CRC Press
ISBN 13 : 9814613460
Total Pages : 572 pages
Book Rating : 4.8/5 (146 download)
Download or read book Metal-Organic Frameworks written by Jianwen Jiang and published by CRC Press. This book was released on 2015-01-28 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of rece
Author :
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (865 download)
Download or read book First Principles Studies of Gas Adsorption in Metal Organic Frameworks written by and published by . This book was released on 2013 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis focuses on using theoretical and computational techniques to study gas absorption in metal organic frameworks (MOFs). The ultimate goal of these studies is to establish a methodology capable of computing the gas loading behavior of MOFs with minimal empirical inputs. We are also dedicated to understanding the underlying physics of guest-framework interactions, so general guidelines can be provided to design MOFs with better gas adsorption performance. In this thesis, we will investigate two classes of MOFs, namely those with and without open metal sites. MOFs with coordinatively saturated metal centers are dominated by weak nonbonding interactions between the guest molecules and the organic ligands. Therefore, a consistent set of force field parameters will be developed for both guest molecules and frameworks based on first principles calculations. Utilizing symmetry adapted perturbation theory (SAPT), we decompose the interaction energies into distinct physical meaningful terms, which then be fit with physically motivated functional forms. We will show that the resulting first principles potential is extraordinary accurate, and is transferrable across different chemical environments. In addition, we will develop a novel algorithm which will accelerate our simulations by several orders of magnitude, thus enabling us to conduct large-scale structure screening. The aforementioned techniques will be used to investigate the cooperative synergistic effects between different types of organic ligands, an important industrial-relevant problem. In contrast to the first class of MOFs, the loading isotherms of systems with open metal centers are largely controlled by several strong binding sites, in which perturbation theory generally fails to converge. Consequently, instead of the SAPT-based techniques, we will study these systems using density functional theory (DFT) methods. We will illustrate the effect of flue gas contaminants on the metal centers, an important concern for this class of MOFs in industrial application. Finally, we will explore the physical properties of the open-metal binding sites by studying the IR spectrum of the adsorbed molecules. Though all these studies, we are able to establish a deep understanding to the MOF gas adsorption behavior, and we will illustrate the advantages of computer simulation techniques in this area.
Author : Yuanjun Lu
Publisher :
ISBN 13 :
Total Pages : 250 pages
Book Rating : 4.:/5 (16 download)
Download or read book Dynamic Studies of Guest Molecules in Metal-organic Frameworks Using Solid-state NMR written by Yuanjun Lu and published by . This book was released on 2015 with total page 250 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks (MOFs) are a new class of porous materials that possess large three-dimensional voids in their structures, which are ideal for applications such as gas adsorption and separation. In this work, Solid-state NMR (SSNMR) is used to examine the dynamics of guest molecules at various temperatures in MOFs that possess different types of channels. Chapter 2 introduces the 13CO2 adsorption behavior in -Mg formate studied by 13C SSNMR in conjunction with molecular dynamic (MD) simulation. 1H -13C cross polarization (CP) technique has successfully determined the adsorption sites of CO2 in this type of MOF to be hydrogen atoms. The dynamic analysis detects that at low temperature (room temperature and below), all of the adsorbed CO2 undergo a localized rotation upon a single hydrogen site and a simultaneous non -localized two-sites hopping between two hydrogen sites, whereas at high temperature (above room temperature), a small portion of the adsorbed CO2 molecules undergo only a localized rotation while the majority still follow the combined motion. Chapter 3 studies the ethylene adsorption behavior in - Mg formate and CPO- 27- M (M = Mg and Zn) by means of 2H SSNMR. Two types of ethylene are found in - Mg formate following distinct motions. The majority of the adsorbed ethylene undergoes a localized rotation and a simultaneous non- localized two-sites hopping, whereas the minority follows a localized rotation only. In CPO- 27-M, all the adsorbed ethylene follows a localized rotation upon the unsaturated metal sites and a simultaneous non-localized hopping between six unsaturated metal sites. The affinity of ethylene towards CPO- 27-Mg is found to be stronger than in CPO-27-Zn.
Author :
Publisher :
ISBN 13 :
Total Pages : 8 pages
Book Rating : 4.:/5 (957 download)
Download or read book A Flexible Metal-organic Framework written by and published by . This book was released on 2015 with total page 8 pages. Available in PDF, EPUB and Kindle. Book excerpt: A flexible metal-organic framework (MOF) of [Zn3(btca)2(OH)2]·(guest)n (H2btca = 1,2,3-benzotriazole-5-carboxylic acid) that exhibits guest molecule-controlled dynamic gas adsorption is reported in which carbon dioxide molecules rather than N2, He, and Ar induce a structural transition with a corresponding appearance of additional steps in the isotherms. Physical insights into the dynamic adsorption behaviors of flexible compound 1 were detected by gas adsorption at different temperatures and different pressures and confirmed by Fourier transform infrared spectroscopy and molecular simulations. Interestingly, by taking advantage of the flexible nature inherent to the framework, this MOF material enables highly selective adsorption of CO2/N2, CO2/Ar, and CO2/He of 36.3, 32.6, and 35.9, respectively, at 298 K. Furthermore, this class of flexible MOFs has potential applications for controlled release, molecular sensing, noble gas separation, smart membranes, and nanotechnological devices.
Author : Clara Casado-Coterillo
Publisher : MDPI
ISBN 13 : 3039219766
Total Pages : 146 pages
Book Rating : 4.0/5 (392 download)
Download or read book Mixed Matrix Membranes written by Clara Casado-Coterillo and published by MDPI. This book was released on 2019-12-16 with total page 146 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mixed matrix membranes (MMMs) have attracted a large amount of interest in research laboratories worldwide in recent decades, motivated by the gap between a growing interest in developing novel mixed matrix membranes by various research groups and the lack of large-scale implementation. This Special Issue contains six publications dealing with the current opportunities and challenges of mixed matrix membranes development and applications to solve environmental and health challenges of the society of 21st century.
Author : David Farrusseng
Publisher : John Wiley & Sons
ISBN 13 : 3527635866
Total Pages : 415 pages
Book Rating : 4.5/5 (276 download)
Download or read book Metal-Organic Frameworks written by David Farrusseng and published by John Wiley & Sons. This book was released on 2011-09-19 with total page 415 pages. Available in PDF, EPUB and Kindle. Book excerpt: An international and interdisciplinary team of leading experts from both academia and industry report on the wide range of hot applications for MOFs, discussing both the advantages and limits of the material. The resulting overview covers everything from catalysis, H2 and CH4 storage and gas purification to drug delivery and sensors. From the Contents: - Design of Porous Coordination Polymers/Metal-Organic Frameworks: Past, Present and Future - Design of Functional Metal-Organic Frameworks by Post-Synthetic Modification - Thermodynamic Methods for Prediction of Gas Separation in Flexible Frameworks - Separation and purification of gases by MOFs - Opportunities for MOFs in CO2 capture from flue gases, natural gas and syngas by adsorption - Manufacture of MOF thin films on structured supports for separation and catalysis - Research status of Metal-Organic Frameworks for on-board cryo-adsorptive hydrogen storage applications - Separation of xylene isomers - Metal-Organic Frameworks as Catalysts for Organic Reactions - Biomedical applications of Metal Organic Frameworks - Metal Organic Frameworks for Biomedical Imaging - Luminescent Metal-Organic Frameworks - Deposition of thin films for sensor applications - Industrial MOF Synthesis - MOF shaping and immobilisation A must-have for every scientist in the field.
Author : Leonard R. MacGillivray
Publisher : John Wiley & Sons
ISBN 13 : 1118931580
Total Pages : 1210 pages
Book Rating : 4.1/5 (189 download)
Download or read book Metal-Organic Framework Materials written by Leonard R. MacGillivray and published by John Wiley & Sons. This book was released on 2014-09-19 with total page 1210 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-Organic Frameworks (MOFs) are crystalline compounds consisting of rigid organic molecules held together and organized by metal ions or clusters. Special interests in these materials arise from the fact that many are highly porous and can be used for storage of small molecules, for example H2 or CO2. Consequently, the materials are ideal candidates for a wide range of applications including gas storage, separation technologies and catalysis. Potential applications include the storage of hydrogen for fuel-cell cars, and the removal and storage of carbon dioxide in sustainable technical processes. MOFs offer the inorganic chemist and materials scientist a wide range of new synthetic possibilities and open the doors to new and exciting basic research. Metal-Organic Frameworks Materials provides a solid basis for the understanding of MOFs and insights into new inorganic materials structures and properties. The volume also reflects progress that has been made in recent years, presenting a wide range of new applications including state-of-the art developments in the promising technology for alternative fuels. The comprehensive volume investigates structures, symmetry, supramolecular chemistry, surface engineering, recognition, properties, and reactions. The content from this book will be added online to the Encyclopedia of Inorganic and Bioinorganic Chemistry: http://www.wileyonlinelibrary.com/ref/eibc
Author : Moises A Carreon
Publisher : World Scientific
ISBN 13 : 1786346745
Total Pages : 283 pages
Book Rating : 4.7/5 (863 download)
Download or read book Metal-organic Framework Membranes For Molecular Gas Separations written by Moises A Carreon and published by World Scientific. This book was released on 2020-07-30 with total page 283 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique compendium describes research progress on metal-organic framework (MOF) membranes for different relevant industrial gas separations. Specifically, the book focuses mainly on gas separations which are important in flue gas treatment, natural gas purification, hydrogen purification, and nuclear reprocessing. The advantages of using MOFs in mixed matrix membranes are discussed. Some of the pressing challenges in the field, and strategies to potentially overcome them are also distinctly outlined.This volume is a useful reference materials for professionals, academics, researchers and postgraduate students in chemical engineering and materials engineering.
Author : C.Richard A. Catlow
Publisher : Elsevier
ISBN 13 : 0128050586
Total Pages : 372 pages
Book Rating : 4.1/5 (28 download)
Download or read book Modelling and Simulation in the Science of Micro- and Meso-Porous Materials written by C.Richard A. Catlow and published by Elsevier. This book was released on 2017-09-20 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 :
Publisher :
ISBN 13 :
Total Pages : 268 pages
Book Rating : 4.:/5 (648 download)
Download or read book Molecular Simulations of Adsorption and Diffusion in Metal-organic Frameworks (MOFs) written by and published by . This book was released on 2010 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage. This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of RDX in several IRMOFs. Because gathering experimental data on explosive compounds is dangerous, data is limited. Simulation can in part fill the gap of missing information. Through these simulations, many of the key issues associated with MOFs preconcentrating RDX have been resolved. The issues include both theoretical issues associated with the computational generation of properties and practical issues associated with the use of MOFs in explosive-sensing system. Theoretically, we evaluate the method for generating partial charges for MOFs and the impact of this choice on the adsorption isotherm and diffusivity. Practically, we show that the tailoring of an MOF with a polar group like an amine can lead to an adsorbent that (i) concentrates RDX from the bulk by as much as a factor of 3000, (ii) is highly selective for RDX, and (iii) retains sufficient RDX mobility allowing for rapid, real time sensing. Many of the impediments to the effective explosive detection can be framed as shortcomings in the understanding of molecule surface interactions. A fundamental, molecular-level understanding of the interaction between explosives and functionalized MOFs would provide the necessary guidance that allows the next generation of sensors to be developed. This is one of the main driving forces behind this dissertation. Another important achievement in this work is the demonstration of a new direction for tailoring MOFs. A new class of tailored MOFs containing porphyrins has been proposed. These tailored MOFs show greater capability for hydrogen storage, which also demonstrated the great functionalization of MOFs and great potential to serve as preconcentrators. The use of a novel multiscale modeling technique to develop equations of state for inhomogeneous fluids is included as a supplement to this dissertation.
Author : Lichang Wang
Publisher : BoD – Books on Demand
ISBN 13 : 9535104438
Total Pages : 440 pages
Book Rating : 4.5/5 (351 download)
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
