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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.
This book aims at illustrating several examples of different membrane compositions ranging from inorganic, polymeric, metallic, metal organic framework, and composite which have been successfully deployed to separate industrially relevant gas mixtures including hydrogen, nitrogen, methane, carbon dioxide, olefins/parafins among others. Each book chapter highlights some of the current and key fundamental and technological challenges for these membranes that must be overcome in order to envision its application at industrial level.
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.
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
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.
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
This book describes the tremendous progress that has been made in the development of gas separation membranes based both on inorganic and polymeric materials. Materials discussed include polymer inclusion membranes (PIMs), metal organic frameworks (MOFs), carbon based materials, zeolites, as well as other materials, and mixed matrix membranes (MMMs) in which the above novel materials are incorporated. This broad survey of gas membranes covers material, theory, modeling, preparation, characterization (for example, by AFM, IR, XRD, ESR, Positron annihilation spectroscopy), tailoring of membranes, membrane module and system design, and applications. The book is concluded with some perspectives about the future direction of the field.
Hydrogen economy represents the future of human civilization. Limited resources of our planet are compelling us to turn to renewable clean energy resources and hydrogen figures prominently as the energy carrier of a future sustainable energy system. There are significant challenges to be overcome in order to make hydrogen viable, in production, storage and power generation, while safety of operation is an ever-present factor that determines success or failure of a proposed solution. Recent developments in all of these aspects are reviewed in this book, along with some latest research in the field of hydrogen energy and use.
This contributed volume presents a multi-perspective collection of the latest research findings on oil and gas exploration and imparts insight that can greatly assist in understanding field behavior, design of test programs, and design of field operations. With this book, engineers also gain a powerful guide to the most commonly used numerical simulation methods that aid in reservoir modelling. In addition, the contributors explore development of technologies that allow for cost effective oil and gas exploration while minimizing the impact on our water resources, surface and groundwater aquifers, geological stability of impacted areas, air quality, and infrastructure assets such as roads, pipelines, water, and wastewater networks. Easy to understand, the book identifies equipment and procedural problems inherent to oil and gas operations and provides systematic approaches for solving them.
Over-consumption of fossil fuels has caused deficiency of limited resources and environmental pollution. Hence, deployment and utilization of renewable energy become an urgent need. The development of next-generation rechargeable batteries that store more energy and last longer has been significantly driven by the utilization of renewable energy.This book starts with principles and fundamentals of lithium rechargeable batteries, followed by their designs and assembly. The book then focuses on the recent progress in the development of advanced functional materials, as both cathode and anode, for next-generation rechargeable batteries such as lithium-sulfur, sodium-ion, and zinc-ion batteries. One of the special features of this book is that both inorganic electrode materials and organic materials are included to meet the requirement of high energy density and high safety of future rechargeable batteries. In addition to traditional non-aqueous rechargeable batteries, detailed information and discussion on aqueous batteries and solid-state batteries are also provided.