Computation Assisted Discovery Of Nanoporous Materials For Gas Storage And Separations
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Computation Assisted Discovery Of Nanoporous Materials For Gas Storage And Separations
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Author : Cory Simon
language : en
Publisher:
Release Date : 2016
Computation Assisted Discovery Of Nanoporous Materials For Gas Storage And Separations written by Cory Simon and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with categories.
Nanoporous materials, such as metal-organic frameworks (MOFs), have enormous internal surface areas. Their consequent adsorption properties demonstrate promise towards solving energy-related problems in gas storage and gas separations. Owing to their modular and versatile chemistry, millions of possible nanoporous materials can be synthesized. This vast chemical space allows a material to be tailor-made or fine-tuned to target specific adsorbate molecules and conditions. In this thesis, we utilize molecular models and simulations of gas adsorption in both existing and predicted nanoporous material structures to accelerate the discovery of new materials targeted for gas storage and separations at specific conditions. In the first part of this work, we approach the problem of identifying an optimal porous material to densify natural gas for storage onboard vehicles as fuel. We developed a series of statistical mechanical models to find the thermodynamic parameters that optimize the deliverable capacity of a material. We conclude that the heat of adsorption, which is a commonly used metric to evaluate materials for natural gas storage, is a misleading metric because the optimal heat of adsorption depends on the pore size. Our models also reveal that adsorbate-adsorbate attractions-- in the case where multiple methane molecules can fit into a pore-- can enhance the deliverable capacity. Next, we carried out a high-throughput computational screening of metal-organic frameworks, porous polymer networks, zeolites, and zeolitic imidazolate frameworks for natural gas storage. The data that we collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) deliverable capacity target. To assess thermodynamic limits to the methane deliverable capacity, we then built a model of an extreme scenario where an energy field can be created without taking up space with material. This model suggests that, while the failure to reach the ARPA-E storage target is due to material design constraints rather than purely thermodynamic constraints, the ARPA-E storage target is ambitiously close to the thermodynamic limit. In the second part of this work, we approach the problem of identifying a material that selectively adsorbs xenon over krypton. With over half a million nanoporous material structures to consider as candidate adsorbents, the computational cost of a brute-force computational screening strategy was prohibitive. Instead, we employed a machine learning algorithm, a random forest, to learn the relationship between quickly computed structural descriptors and Xe/Kr selectivity, which is more expensive to compute. The trained random forest allowed us to rule out a large percentage of the materials on the basis of quickly-computed structural descriptors. Our machine learning accelerated screening pinpoints top candidates on which to focus experimental efforts and elucidates structure-property relationships for design guidelines for a Xe-selective material. As we are now working with mixed gas adsorption, we developed a user-friendly software package in Python, pyIAST, for ideal adsorbed solution theory (IAST) calculations. IAST is a thermodynamic framework to predict mixed gas adsorption from pure-component adsorption isotherms, which are easier to measure. We provide practical guidelines for applying IAST. Finally, we carry out a high-throughput computational screening of metal-organic frameworks for capturing Xe from air at dilute conditions, a separation encountered in used nuclear fuel reprocessing. Our computational screening, facilitated by a parallelized code on GPUs, predicted a metal-organic framework, SBMOF-1, to be among the most Xe-selective. Our experimental collaborators synthesized and tested SBMOF-1 and found it to exhibit the highest Xe/Kr selectivity and Xe Henry coefficient reported in the literature. Column-breakthrough experiments reveal that SBMOF-1 is a near-term material for capturing xenon from the off-gases of used nuclear fuel reprocessing plants. This is a rare case of a computation-assisted materials discovery.
Adsorption And Diffusion
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Author : Hellmut G. Karge
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-17
Adsorption And Diffusion written by Hellmut G. Karge and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-17 with Science categories.
"Molecular Sieves - Science and Technology" covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. Authored by renowned experts, the contributions to this handbook-like series are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 7 is treating fundamentals and analyses of adsorption and diffusion in zeolites including single-file diffusion, i.e. phenomena of basic importance, especially with respect to separation processes and catalysis. Various methods of measuring adsorption and diffusion are described and discussed, i.e. techniques such as chromatographic, gravimetric and barometric uptake and desorption, nuclear magnetic resonance, infrared spectroscopy, interference microscopy, neutron scattering, frequency response as well as proton profiling.
Ai Guided Design And Property Prediction For Zeolites And Nanoporous Materials
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Author : German Sastre
language : en
Publisher: John Wiley & Sons
Release Date : 2023-01-25
Ai Guided Design And Property Prediction For Zeolites And Nanoporous Materials written by German Sastre and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-01-25 with Science categories.
AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials A cohesive and insightful compilation of resources explaining the latest discoveries and methods in the field of nanoporous materials In Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction a team of distinguished researchers delivers a robust compilation of the latest knowledge and most recent developments in computational chemistry, synthetic chemistry, and artificial intelligence as it applies to zeolites, porous molecular materials, covalent organic frameworks and metal-organic frameworks. The book presents a common language that unifies these fields of research and advances the discovery of new nanoporous materials. The editors have included resources that describe strategies to synthesize new nanoporous materials, construct databases of materials, structure directing agents, and synthesis conditions, and explain computational methods to generate new materials. They also offer material that discusses AI and machine learning algorithms, as well as other, similar approaches to the field. Readers will also find a comprehensive approach to artificial intelligence applied to and written in the language of materials chemistry, guiding the reader through the fundamental questions on how far computer algorithms and numerical representations can drive our search of new nanoporous materials for specific applications. Designed for academic researchers and industry professionals with an interest in synthetic nanoporous materials chemistry, Artificial Intelligence for Zeolites and Nanoporous Materials: Design, Synthesis and Properties Prediction will also earn a place in the libraries of professionals working in large energy, chemical, and biochemical companies with responsibilities related to the design of new nanoporous materials.
Introduction To Machine Learning
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Author : Ethem Alpaydin
language : en
Publisher: MIT Press
Release Date : 2014-08-22
Introduction To Machine Learning written by Ethem Alpaydin and has been published by MIT Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-22 with Computers categories.
Introduction -- Supervised learning -- Bayesian decision theory -- Parametric methods -- Multivariate methods -- Dimensionality reduction -- Clustering -- Nonparametric methods -- Decision trees -- Linear discrimination -- Multilayer perceptrons -- Local models -- Kernel machines -- Graphical models -- Brief contents -- Hidden markov models -- Bayesian estimation -- Combining multiple learners -- Reinforcement learning -- Design and analysis of machine learning experiments.
Gas Adsorption In Metal Organic Frameworks
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Author : T. Grant Glover
language : en
Publisher: CRC Press
Release Date : 2018-09-03
Gas Adsorption In Metal Organic Frameworks written by T. Grant Glover and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-09-03 with Technology & Engineering categories.
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.
Gas Separation Membranes
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Author : Ahmad Fauzi Ismail
language : en
Publisher: Springer
Release Date : 2015-04-28
Gas Separation Membranes written by Ahmad Fauzi Ismail and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-04-28 with Science categories.
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.
Gas Adsorption In Metal Organic Frameworks
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Author : T. Grant Glover
language : en
Publisher: CRC Press
Release Date : 2018-09-03
Gas Adsorption In Metal Organic Frameworks written by T. Grant Glover and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-09-03 with Technology & Engineering categories.
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.
Mixed Matrix Membranes
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Author : Clara Casado-Coterillo
language : en
Publisher: MDPI
Release Date : 2019-12-16
Mixed Matrix Membranes written by Clara Casado-Coterillo and has been published by MDPI this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-12-16 with Technology & Engineering categories.
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.
Density Functional Theory
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Author : David S. Sholl
language : en
Publisher: John Wiley & Sons
Release Date : 2011-09-20
Density Functional Theory written by David S. Sholl and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-20 with Science categories.
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Modified Clay And Zeolite Nanocomposite Materials
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Author : Mariano Mercurio
language : en
Publisher: Elsevier
Release Date : 2018-11-29
Modified Clay And Zeolite Nanocomposite Materials written by Mariano Mercurio and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-29 with Technology & Engineering categories.
Modified Clay and Zeolite Nanocomposite Materials: Environmental and Pharmaceutical Applications retraces the most important knowledge gaps that the scientific community is facing, including a drawback of real-world applications. This valuable resource explores the novel applications of this group of nanomaterials that can be suitably surface-modified to obtain properties that can be applied in environmental and pharmaceutical fields. For example, modification with surfactants has given new motivation to the study of these materials by producing an inversion in the ion exchange behavior from cationic to anionic. This strategy has paved the way for new uses highlighted in this timely resource. - Explores the combination of both minerals (clay and zeolite) together, with their application in two broad areas of emerging research - Explains better utilization and applications for modified clay and zeolite through detailed comparative studies - Consolidates information on the modification and tuning of clay and zeolite materials for novelty applications - Helps users in the selection of materials, surface features, and other functionalization for diverse applications