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Molecular Simulations Of Adsorption And Separation Of Hydrogen Sulphide In Metal Organic Frameworks
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Book Synopsis Molecular Simulations of Adsorption and Separation of Hydrogen Sulphide in Metal-organic Frameworks by : Thaer Al-Jadir
Download or read book Molecular Simulations of Adsorption and Separation of Hydrogen Sulphide in Metal-organic Frameworks written by Thaer Al-Jadir and published by . This book was released on 2018 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Gas Adsorption in Metal-Organic Frameworks by : T. Grant Glover
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 523 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.
Book Synopsis Molecular Simulation Studies of Gas Adsorption and Separation in Metal-organic Frameworks by : Peyman Zoroufchian Moghadam
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.
Book Synopsis Functional Metal-Organic Frameworks: Gas Storage, Separation and Catalysis by : Martin Schröder
Download or read book Functional Metal-Organic Frameworks: Gas Storage, Separation and Catalysis written by Martin Schröder and published by Springer. This book was released on 2010-09-15 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt: - Microporous Organic Polymers: Design, Synthesis, and Function By J.-X. Jiang and A. I. Cooper - Hydrogen, Methane and Carbon Dioxide Adsorption in Metal-Organic Framework Materials By X. Lin, N. R. Champness, and M. Schröder -Doping of Metal-Organic Frameworks with Functional Guest Molecules and Nanoparticles By F. Schröder and R. A. Fischer -Chiral Metal-Organic Porous Materials: Synthetic Strategies and Applications in Chiral Separation and Catalysis By K. Kim, M. Banerjee, M. Yoon, and S. Das -Controlled Polymerization by Incarceration of Monomers in Nanochannels By T. Uemura and S. Kitagawa -Designing Metal-Organic Frameworks for Catalytic Applications L. Ma and W. Lin -Magnetic and Porous Molecule-Based Materials By N. Roques, V. Mugnaini, and J. Veciana
Book Synopsis Molecular Simulations of Hydrogen Storage and Gas Separation in Metal-Organic Frameworks by : Michael Fischer
Download or read book Molecular Simulations of Hydrogen Storage and Gas Separation in Metal-Organic Frameworks written by Michael Fischer and published by . This book was released on 2011 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Simulations of Adsorption and Diffusion in Metal-organic Frameworks (MOFs) by :
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.
Book Synopsis Metal-Organic Framework Composites by : Anish Khan
Download or read book Metal-Organic Framework Composites written by Anish Khan and published by Materials Research Forum LLC. This book was released on 2019-07-20 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: Composites based on Metal-organic frameworks (MOFs) have exceptional physical and chemical properties and offer a great number of advanced applications in such fields as energy storage, energy conversion by catalysis, sensors for environmental applications, environment safety and industrial wastewater treatments. They also have interesting medical applications, such as encapsulation of enzymes. The present book covers design, synthesis and preparation of various MOFs, as well as the resulting product characteristics: homogenous morphology, small size dispersion, high thermal stability and desired surface area.
Book Synopsis Molecular Simulations Studies of Gas Adsorption in Metal-organic Frameworks by : Linjiang Chen
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:
Book Synopsis Reticular Chemistry and Applications by : Youssef Belmabkhout
Download or read book Reticular Chemistry and Applications written by Youssef Belmabkhout and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-01-30 with total page 532 pages. Available in PDF, EPUB and Kindle. Book excerpt: At a fundamental level, reticular chemistry offers an intellectually-stimulating journey through discovery, rational design, structural characterization, and technology-driven properties and applications. The breadth of science, techniques, and applications experienced through reticular chemistry is unseen in other fields. Accordingly, based on 30 years of reported research, Reticular Chemistry and Applications: Metal-Organic Frameworks critically details the most important knowledge and know-how available to help old and new reticular chemists alike embark on a project based on these fascinating materials. Overview of the state-of-the-art approaches in design, synthesis, and structural characterization of metal-organic frameworks (MOFs) MOFs applied toward carbon dioxide capture and conversion, methane and hydrogen storage, and industrially-practical catalysis MOFs for energy conversion and storage, water purification and harvesting, and targeted delivery of biologically-relevant molecules Contributions from a multidisciplinary, international consortium of widely-respected reticular chemists
Book Synopsis Metal-Organic Frameworks-Based Hybrid Materials for Environmental Sensing and Monitoring by : Ram K. Gupta
Download or read book Metal-Organic Frameworks-Based Hybrid Materials for Environmental Sensing and Monitoring written by Ram K. Gupta and published by CRC Press. This book was released on 2022-06-22 with total page 349 pages. Available in PDF, EPUB and Kindle. Book excerpt: With an unprecedented population boom and rapid industrial development, environmental pollution has become a severe problem for the ecosystem and public health. Classical techniques for sensing and determining environmental contaminants often require complex pretreatments, expensive equipment, and longer testing times. Therefore, new, and state-of-the-art sensing technologies possessing the advantages of excellent sensitivity, rapid detection, ease of use, and suitability for in situ, real-time, and continuous monitoring of environmental pollutants, are highly desirable. Metal-Organic Frameworks-based Hybrid Materials for Environmental Sensing and Monitoring covers the current-state-of-the-art hybrid nanomaterials based on metal-organic frameworks for electrochemical monitoring purposes. Accomplished authors cover various synthetic routes, methods, and theories behind enhancing the electrochemical properties and applications of metal-organic frameworks-based hybrid nanomaterials for electrochemical sensing of environmental pollutants under one roof. This book is essential reading for all academic and industrial researchers working in the fields of materials science and nanotechnology.
Book Synopsis Adsorption and Diffusion by : Hellmut G. Karge
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.
Book Synopsis Metal-Organic Frameworks (MOFs) for Environmental Applications by : Sujit K. Ghosh
Download or read book Metal-Organic Frameworks (MOFs) for Environmental Applications written by Sujit K. Ghosh and published by Elsevier. This book was released on 2019-06-07 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-Organic Frameworks for Environmental Applications examines this important topic, looking at potential materials and methods for the remediation of pressing pollution issues, such as heavy-metal contaminants in water streams, radioactive waste disposal, marine oil-spillage, the treatment of textile and dye industry effluents, the clean-up of trace amounts of explosives in land and water, and many other topics. This survey of the cutting-edge research and technology of MOFs is an invaluable resource for researchers working in inorganic chemistry and materials science, but it is also ideal for graduate students studying MOFs and their applications. Examines the applications of metal-organic frameworks for the remediation of environmental pollutants Features leading experts who research the applications of MOFs from around the world, including contributions from the United States, India and China Explores possible solutions to some of today’s most pressing environmental challenges, such as heavy-metal contamination in bodies of water, oil spills and clean-up of explosives hidden in land and water Provides an excellent reference for researchers and graduate students studying in the areas of inorganic chemistry, materials chemistry and environmental science
Book Synopsis Computing Adsorption, Diffusion and Separation of Noble Gas Mixtures in MOFs Using Molecular Simulations and Theoretical Correlations by : Yeliz Gürdal
Download or read book Computing Adsorption, Diffusion and Separation of Noble Gas Mixtures in MOFs Using Molecular Simulations and Theoretical Correlations written by Yeliz Gürdal and published by . This book was released on 2013 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Flexible Metal-organic Framework by :
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.
Book Synopsis Development of Porous Metal-organic Frameworks for Gas Adsorption Applications by : Jagadeswarareddy Karra
Download or read book Development of Porous Metal-organic Frameworks for Gas Adsorption Applications written by Jagadeswarareddy Karra and published by . This book was released on 2011 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Metal-organic frameworks are a new class of porous materials that have potential applications in gas storage, separations, catalysis, sensors, non-linear optics, displays and electroluminescent devices. They are synthesized in a "building-block" approach by self-assembly of metal or metal-oxide vertices interconnected by rigid linker molecules. The highly ordered nature of MOF materials and the ability to tailor the framework's chemical functionality by modifying the organic ligands give the materials great potential for high efficiency adsorbents. In particular, MOFs that selectively adsorb CO2 over N2 and CH4 are very important because they have the potential to reduce carbon emissions from coal-fired power plants and substantially diminish the cost of natural gas production. Despite their importance, MOFs that show high selective gas adsorption behavior are not so common. Development of MOFs for gas adsorption applications has been hindered by the lack of fundamental understanding of the interactions between the host-guest systems. Knowledge of how adsorbates bind to the material, and if so where and through which interaction, as well as how different species in adsorbed mixture compete and interact with the adsorption sites is a prerequisite for considering MOFs for adsorptive gas separation applications. In this work, we seek to understand the role of structural features (such as pore sizes, open metal site, functionalized ligands, pore volume, electrostatics) on the adsorptive separation of CO2, CO and N2 in prototype MOFs with the help of molecular modeling studies (GCMC simulations). Our simulation results suggest that the suitable MOFs for CO2 adsorption and separation should have small size, open metal site, or large pore volume with functionalized groups. Some of the experimental challenges in the MOF based adsorbents for CO2 capture include designing MOFs with smaller pores with/without open metal sites. Constructing such type of porous MOFs can lead to greater CO2 capacities and adsorption selectivities over mixtures of CH4 or N2. Therefore, in the second project, we focused on design and development of small pore MOFs with/without open metal sites for adsorptive separation of carbon dioxide from binary mixtures of methane and nitrogen. We have synthesized and characterized several new MOFs (single ligand and mixed ligand MOFs) using different characterization techniques like single-crystal X-ray diffraction, powder X-ray diffraction, TGA, BET, gravimetric adsorption and examined their applicability in CO2/N2 and CO2/CH4 mixture separations. Our findings from this study suggest that further, rational development of new MOF compounds for CO2 capture applications should focus on enriching open metal sites, increasing the pore volume, and minimizing the size of large pores. Flue gas streams and natural gas streams containing CO2 are often saturated by water and its presence greatly reduces the CO2 adsorption capacities and selectivities. So, in the third project, we investigated the structural stability of the developed MOFs by measuring water vapor adsorption isotherms on them at different humid conditions to understand which type of coordination environment in MOFs can resist humid environments. The results of this study suggest that MOFs connected through nitrogen-bearing ligands show greater water stability than materials constructed solely through carboxylic acid groups.
Book Synopsis Small Gases and Hydrocarbon Adsorption and Separation in Microporous Metal Organic Frameworks (MMOFs) by : Haohan Wu
Download or read book Small Gases and Hydrocarbon Adsorption and Separation in Microporous Metal Organic Frameworks (MMOFs) written by Haohan Wu and published by . This book was released on 2013 with total page 138 pages. Available in PDF, EPUB and Kindle. Book excerpt: Microporous Metal Organic Frameworks (MMOFs) materials are very effective and efficient adsorbents for gas adsorption and separation due to their high surface area, large pore volume and relative low heat capacity. In this work, we focus on small gases and hydrocarbon adsorption and separation properties in MMOFs which typically have pore size smaller than 20Â. Nitrogen and argon adsorption isotherms were collected at 77K and 87K respectively for porosity characterization, e. g. surface area, pore volume and pore size distribution. Single component isotherms of small gases of CO2, N2, O2, H2, O2, Alkanes (CnH2n+2) and Alkenes (CnH2n) were collected at ambient condition to preliminarily evaluate gas adsorption and separation properties. After screening, mixed gas adsorption and breakthrough experiment were performed using promising MMOFs candidates in order to mimic the real world situation. Besides experiment, molecular simulation was studied in aid of learning adsorption behavior and separation mechanism in depth. An interesting phenomena, so called "commensurate adsorption", was recognized and summarized in this thesis.
Book Synopsis Computationally-Driven Investigations Towards Better Gas Adsorption Materials by : Rocio Mercado
Download or read book Computationally-Driven Investigations Towards Better Gas Adsorption Materials written by Rocio Mercado and published by . This book was released on 2018 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, I investigate nanoporous materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) for various gas adsorption applications using a wide array of computational methods. These types of materials are ideal for gas adsorption and separation applications due to their large internal surface areas and tunable chemistry. They are also ideally suited to study using traditional computational methods due to their well-defined structures. In the first chapter, I introduce nanoporous materials and the various molecular mechanics methods which can be used to study them. I also introduce the topic of in silico materials design. Then, in the next chapter, I discuss the development of a DFT-derived force field to accurately study the gas adsorption behavior in materials which contain coordinatively unsaturated metal sites. In such materials, the most commonly used methods fail to accurately model adsorption behavior, and the introduction of the DFT-derived force field has allowed the study of flue-gas mixtures in these frameworks. Following this work, in the third chapter we discuss the use of the DFT-derived force field to study the dynamical behavior of greenhouse gases in the same MOF series. Much of this work was done in collaboration with experimentalists who used NMR as their primary tool to probe the dynamics of these gases in the materials. Our molecular dynamics simulations complemented their NMR experiments. In the fourth chapter, I switch gears and discuss the use of computational methods for the design of new materials, first to characterize experimentally synthesized materials, and then to construct a database of thousands of new COF structures. Finally, I conclude by sharing a summary of my findings from the various investigations discussed in this thesis and my future outlook for the field.
