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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.
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.
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
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.
"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.
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
Metal-organic frameworks (MOFs), a new class of porous materials, are crystalline networks of metal clusters or ions connected by organic linkers through coordination bonds. These frameworks exhibit a rich diversity of structures, chemistries, and topologies, as evidenced by the explosion of new MOF structures in the last decade. However, the nearly infinite number of possible network connectivities and framework compositions, as well as the significant impact of minor changes in reaction conditions on the structure obtained, impedes optimization. Although high-throughput synthesis can greatly accelerate the discovery of new materials, the speed of subsequent characterization, such as gas adsorption measurements, limits the rate of optimization. In response to this challenge, we describe the development of a high-throughput nuclear magnetic resonance (NMR) porosity screening tool that uses NMR relaxation times of adsorbed molecules to estimate porosity. The diffusion and exchange processes uncovered during the development of this NMR screening tool highlight the lack of a molecular understanding of how adsorbed molecules, or guests, move in metal-organic frameworks. Thus, we investigate adsorbate dynamics in detail using NMR relaxation and diffusion experiments. Our relaxation experiments, combined with molecular simulations, establish the presence of a new condensation phenomenon occurring in a model adsorbate-MOF system. Our diffusion studies explore the interplay between the adsorbate-adsorbent interaction energy and this new condensation phenomenon on adsorbate diffusion in MOFs. These fundamental investigations, as well as our more practical efforts in developing a porosity screening tool, provide detailed insight into molecular dynamics in confined systems, and this knowledge possesses broad implications for applications in separations and catalysis.
This book covers theoretical aspects of adsorption, followed by an introduction to molecular simulations and other numerical techniques that have become extremely useful as an engineering tool in recent times to understand the interplay of different mechanistic steps of adsorption. Further, the book provides brief experimental methodologies to use, test, and evaluate different types of adsorbents for water pollutants. Through different chapters contributed by accomplished researchers working in the broad area of adsorption, this book provides the necessary fundamental background required for an academician, industrial scientist or engineer to initiate studies in this area. Key Features Explores fundamentals of adsorption-based separation Provides physical insight into aqueous phase adsorption Includes theory, molecular and mesoscopic level simulation techniques and experiments Describes molecular simulations and lattice-Boltzmann method based models for aqueous phase adsorption Presents state-of-art experimental works particularly addressing removal of "emerging pollutants" from aqueous phase
A new group of nanoporous materials, metal organic frameworks (MOFs), have emerged as a fascinating alternative to more traditional nanoporous materials for membrane based gas separations. Although hundreds of different MOF structures have been synthesized in powder forms, very little is currently known about the potential performance of MOFs as membranes since fabrication and testing of membranes from new materials require a large amount of time and resources. The purpose of this thesis is to predict the macroscopic flux of multi-component gas mixtures through MOF-based membranes with information obtained from detailed atomistic simulations. First, atomically detailed simulations of gas adsorption and diffusion in MOFs combined with a continuum description of a membrane are introduced to predict the performance of MOF membranes. These results are compared with the only available experimental data for a MOF membrane. An efficient approximate method based on limited information from molecular simulations to accelerate the modeling of MOF membranes is then introduced. The accuracy and computational efficiency of different modeling approaches are discussed. A robust screening strategy is proposed to screen numerous MOF materials to identify the ones with the high membrane selectivity and to direct experimental efforts to the most promising of many possible MOF materials. This study provides the first predictions of any kind about the potential of MOFs as membranes and demonstrates that using molecular modeling for this purpose can be a useful means of identifying the phenomena that control the performance of MOFs as membranes.
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