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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.
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.
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.
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.
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.
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.
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.
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 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.