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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.
- 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
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.
"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.
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.
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
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.