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Computationally Driven Investigations Towards Better Gas Adsorption Materials
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Book Synopsis Computationally-Driven Investigations Towards Better Gas Adsorption Materials by : Rocio Mercado
Download or read book Computationally-Driven Investigations Towards Better Gas Adsorption Materials written by Rocio Mercado and published by . This book was released on 2018 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, I investigate nanoporous materials such as metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) for various gas adsorption applications using a wide array of computational methods. These types of materials are ideal for gas adsorption and separation applications due to their large internal surface areas and tunable chemistry. They are also ideally suited to study using traditional computational methods due to their well-defined structures. In the first chapter, I introduce nanoporous materials and the various molecular mechanics methods which can be used to study them. I also introduce the topic of in silico materials design. Then, in the next chapter, I discuss the development of a DFT-derived force field to accurately study the gas adsorption behavior in materials which contain coordinatively unsaturated metal sites. In such materials, the most commonly used methods fail to accurately model adsorption behavior, and the introduction of the DFT-derived force field has allowed the study of flue-gas mixtures in these frameworks. Following this work, in the third chapter we discuss the use of the DFT-derived force field to study the dynamical behavior of greenhouse gases in the same MOF series. Much of this work was done in collaboration with experimentalists who used NMR as their primary tool to probe the dynamics of these gases in the materials. Our molecular dynamics simulations complemented their NMR experiments. In the fourth chapter, I switch gears and discuss the use of computational methods for the design of new materials, first to characterize experimentally synthesized materials, and then to construct a database of thousands of new COF structures. Finally, I conclude by sharing a summary of my findings from the various investigations discussed in this thesis and my future outlook for the field.
Book Synopsis Computational Investigation of Noble Gas Adsorption and Separation by Nanoporous Materials by :
Download or read book Computational Investigation of Noble Gas Adsorption and Separation by Nanoporous Materials written by and published by . This book was released on 2008 with total page 21 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulations are used to assess the ability of metal-organic framework (MOF) materials to store and separate noble gases. Specifically, grand canonical Monte Carlo simulation techniques are used to predict noble gas adsorption isotherms at room temperature. Experimental trends of noble gas inflation curves of a Zn-based material (IRMOF-1) are matched by the simulation results. The simulations also predict that IRMOF-1 selectively adsorbs Xe atoms in Xe/Kr and Xe/Ar mixtures at total feed gas pressures of 1 bar (14.7 psia) and 10 bar (147 psia). Finally, simulations of a copper-based MOF (Cu-BTC) predict this material's ability to selectively adsorb Xe and Kr atoms when present in trace amounts in atmospheric air samples. These preliminary results suggest that Cu-BTC may be an ideal candidate for the pre-concentration of noble gases from air samples. Additional simulations and experiments are needed to determine the saturation limit of Cu-BTC for xenon, and whether any krypton atoms would remain in the Cu-BTC pores upon saturation.
Book Synopsis Computational Studies by : Ambrish Kumar Srivastava
Download or read book Computational Studies written by Ambrish Kumar Srivastava and published by CRC Press. This book was released on 2024-08-06 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.
Book Synopsis Advanced Research in Material Science and Mechanical Engineering by : He Rui
Download or read book Advanced Research in Material Science and Mechanical Engineering written by He Rui and published by Trans Tech Publications Ltd. This book was released on 2013-11-08 with total page 1730 pages. Available in PDF, EPUB and Kindle. Book excerpt: Collection of Selected, peer reviewed papers from the 2013 2nd International Conference on Mechanics and Control Engineering (ICMCE 2013), September 1-2, 2013, Beijing, China. Volume is indexed by Thomson Reuters CPCI-S (WoS). The 308 papers are grouped as follows: Chapter 1: Material Processing and Chemical Engineering; Chapter 2: Mechanical Engineering; Chapter 3: Electrical Engineering, Electric Machines and Mechatronics; Chapter 4: Power System and Energy Engineering, Its Applications; Chapter 5: Electronics and Integrated Circuits, Embedded Technology and Applications; Chapter 6: Data and Signal Processing; Chapter 7: Measurement, Monitoring and Testing Technologies; Chapter 8: Control Systems; Chapter 9: Robotics Technologies and Applications; Chapter 10: Manufacturing and Industrial Engineering, Management Applications; Chapter 11: Civil Engineering; Chapter 12: Environmental Engineering; Chapter 13: Information Technologies and Networks
Book Synopsis AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials by : German Sastre
Download or read book AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials written by German Sastre and published by John Wiley & Sons. This book was released on 2023-04-17 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Advances in Computational Heat and Mass Transfer by : Ali Cemal Benim
Download or read book Advances in Computational Heat and Mass Transfer written by Ali Cemal Benim and published by Springer Nature. This book was released on with total page 754 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Methods for Sensor Material Selection by : Margaret A. Ryan
Download or read book Computational Methods for Sensor Material Selection written by Margaret A. Ryan and published by Springer Science & Business Media. This book was released on 2009-10-06 with total page 327 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis. This is the first in-depth analysis of the process of choosing materials and components for these "electronic noses", with special emphasis on computational methods. For a view of component selection with an experimental perspective, readers may refer to the complementary volume of Integrated Microanalytical Systems entitled "Combinatorial Methodologies for Sensor Materials."
Book Synopsis Developments in Strategic Materials and Computational Design V by : Waltraud M. Kriven
Download or read book Developments in Strategic Materials and Computational Design V written by Waltraud M. Kriven and published by John Wiley & Sons. This book was released on 2015-01-20 with total page 385 pages. Available in PDF, EPUB and Kindle. Book excerpt: This issue contains 31 papers from The American Ceramic Society's 38th International Conference on Advanced Ceramics and Composites, held in Daytona Beach, Florida, January 26-31, 2014. This issue includes papers presented in the following Symposia and Focused Sessions: Symposium 2 – Advanced Ceramic Coatings for Structural, Environmental, and Functional Applications; Symposium 10 – Virtual Materials (Computational) Design and Ceramic Genome; Symposium 11 – Advanced Materials and Innovative Processing Ideas for the Industrial Root Technology; Symposium 12 – Materials for Extreme Environments: Ultrahigh Temperature Ceramics and Nanolaminated Ternary Carbides and Nitrides; Focused Session 1 - Geopolymers and Chemically Bonded Ceramics; Focused Session 2 – Advanced Ceramic Materials and Processing for Photonics and Energy; Focused Session 3 – Rare Earth Oxides for Energy, Optical and Biomedical Applications, Focused Session 4 – Ion-Transport Membranes; 3rd Global Pacific Rim Engineering Ceramics Summit; and the 3rd Annual Global Young Investigator Forum
Book Synopsis Computational Approaches to Materials Design: Theoretical and Practical Aspects by : Datta, Shubhabrata
Download or read book Computational Approaches to Materials Design: Theoretical and Practical Aspects written by Datta, Shubhabrata and published by IGI Global. This book was released on 2016-06-16 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of new and superior materials is beneficial within industrial settings, as well as a topic of academic interest. By using computational modeling techniques, the probable application and performance of these materials can be easily evaluated. Computational Approaches to Materials Design: Theoretical and Practical Aspects brings together empirical research, theoretical concepts, and the various approaches in the design and discovery of new materials. Highlighting optimization tools and soft computing methods, this publication is a comprehensive collection for researchers, both in academia and in industrial settings, and practitioners who are interested in the application of computational techniques in the field of materials engineering.
Book Synopsis Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies by : Felipe de Almeida La Porta
Download or read book Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies written by Felipe de Almeida La Porta and published by Springer Nature. This book was released on 2020-01-02 with total page 528 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, the authors discuss some of the main challenges and new opportunities in science and engineering research, which involve combining computational and experimental approaches as a promising strategy for arriving at new insights into composition–structure–property relations, even at the nanoscale. From a practical standpoint, the authors show that significant improvements in the material/biomolecular foresight by design, including a fundamental understanding of their physical and chemical properties, are vital and will undoubtedly help us to reach a new technological level in the future.
Book Synopsis Greenhouse Gases by : Bernardo Llamas
Download or read book Greenhouse Gases written by Bernardo Llamas and published by BoD – Books on Demand. This book was released on 2016-03-30 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Sustainability should be a key component of every process, safeguarding resources and reserves for future generations. This book shows how a responsible use of resources is possible, offering valid technological alternatives to fight climate change. We offer current technologies and valid methods for a wide range of activities: teaching, investigation, work, business and even daily life. We encourage all our readers to join us and become part of the solution to climate change, rather than the problem. After reading this book, we are certain that you will find justified reasons to start your own personal and social awareness campaign in favour of these effective technologies against climate change.
Book Synopsis Metal-Organic Frameworks in Biomedical and Environmental Field by : Patricia Horcajada Cortés
Download or read book Metal-Organic Frameworks in Biomedical and Environmental Field written by Patricia Horcajada Cortés and published by Springer Nature. This book was released on 2021-03-29 with total page 511 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book joins an international and interdisciplinary group of leading experts on the biomedical, energy and environmental applications of Metal-Organic Frameworks (MOFs). The resulting overview covers everything from the environmentally friendly and scale up synthesis of MOFs, their application in green energy generation and storage, and water purification to their use as drug delivery systems, biosensors, and their association with relevant macromolecules (genes, enzymes). This book is focused on the interest of MOFs in applications such as the leading –edge environmental (energy-related) and biomedical fields. The potential of MOFs in these areas is currently progressing at a fast pace, since the wide possibilities that MOFs offer in terms of composition, topology, incorporation of active species (in their porosity, on their external surface or within the framework), and post-synthetic modifications, among others. The aim here is to provide future research goals that emphasize relevant nuances to this class of materials as a whole.
Book Synopsis Advances in Crystal Growth Research by : Y. Furukawa
Download or read book Advances in Crystal Growth Research written by Y. Furukawa and published by Elsevier. This book was released on 2001-07-12 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to provide a timely collection that highlights advances in current research of crystal growth ranging from fundamental aspects to current applications involving a wide range of materials. This book is published on the basis of lecture texts of the 11th International Summer School on Crystal Growth (ISSCG-11) to be held at Doshisha Retreat Center in Shiga Prefecture Japan, on July 24-29, 2001. This school is always associated with the International Conference of Crystal Growth (ICCG) series that have been held every three years since 1973; thus this school continues the tradition of the past 10 schools of crystal growth.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Encyclopedia of Surface and Colloid Science - by : Arthur T. Hubbard
Download or read book Encyclopedia of Surface and Colloid Science - written by Arthur T. Hubbard and published by CRC Press. This book was released on 2002-07-18 with total page 1580 pages. Available in PDF, EPUB and Kindle. Book excerpt: This comprehensive reference collects fundamental theories and recent research from a wide range of fields including biology, biochemistry, physics, applied mathematics, and computer, materials, surface, and colloid science-providing key references, tools, and analytical techniques for practical applications in industrial, agricultural, and forensic processes, as well as in the production of natural and synthetic compounds such as foods, minerals, paints, proteins, pharmaceuticals, polymers, and soaps.
Book Synopsis Metal-Organic Framework Materials by : Leonard R. MacGillivray
Download or read book Metal-Organic Framework Materials written by Leonard R. MacGillivray and published by John Wiley & Sons. This book was released on 2014-09-19 with total page 1210 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004) by : Theodore Simos
Download or read book International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004) written by Theodore Simos and published by CRC Press. This book was released on 2019-04-29 with total page 1381 pages. Available in PDF, EPUB and Kindle. Book excerpt: The International Conference of Computational Methods in Sciences and Engineering (ICCMSE) is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. The aim of the conference is to bring together computational scientists from several disciplines in order to share methods and ideas. More than 370 extended abstracts have been submitted for consideration for presentation in ICCMSE 2004. From these, 289 extended abstracts have been selected after international peer review by at least two independent reviewers.
