Download or read book Computational Design and Analysis of Molecular Ethylene Oligomerization Catalysts written by Doo Hyun Kwon and published by . This book was released on 2019 with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt: Linear alpha olefins (LAOs) are key petrochemical precursors for the synthesis of larger polymers, detergents, plasticizers, and lubricants. Most catalytic ethylene oligomerization processes generate a wide distribution of LAO carbon chain lengths. A major ongoing industrial challenge is to develop homogeneous catalysts that result in selective and tunable ethylene oligomerization to 1-hexene and 1-octene alkenes. Quantum mechanical calculations coupled with rapidly advancing technology have enabled the ability to calculate small molecule systems with high accuracy. Employing computational models to advance from empirical to quantitative prediction of product selectivities has become an active area of exploration. In this work, we demonstrate the development and use of a density-functional theory (DFT) transition-state model that provides highly accurate quantitative prediction of phosphinoamidine (P,N) Cr catalysts for controllable selective ethylene trimerization and tetramerization. This model identified a new family of highly selective catalysts that through computational-based ligand design results in a predictable shift from 1-hexene selectivity to 1-octene. Subsequent experimental ligand synthesis and catalyst testing verified the quantitative computational predictions. DFT calculations also provide key insights to factors controlling catalytic activity and present important design criteria for the development of active Cr-based ethylene oligomerization systems. Non-selective ethylene transformations, referred to as full range processes, provide access to a range of LAOs (C4-C20) that are used to produce polyethylene, surfactants, and other commercial products. During full-range oligomerizations, undesired byproducts degrade the purity of LAOs mostly consisting of branched oligomers. Computational mechanistic investigations reveal the origin of linear versus branched selectivity in Fe-catalyzed ethylene oligomerization reactions.

Download or read book Catalysis and Kinetics Molecular Level Considerations written by Guy B. Marin and published by Academic Press. This book was released on 2013-12-24 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Chemical Engineering was established in 1960 and is the definitive serial in the area. It is one of great importance to organic chemists, polymer chemists, and many biological scientists. Written by established authorities in the field, the comprehensive reviews combine descriptive chemistry and mechanistic insight and yield an understanding of how the chemistry drives the properties. This volume covers the topic of catalysis and kinetics and aspects in chemical engineering. Control and optimization of process systems Polyelectrolytes Propane dehydrogenation and selective oxidation of hydrogen Chromium catalysts for ethylene polymerization and oligomerization Computational simulation of rare Earth catalysis

Download or read book Study of the Catalytic Reactions of Ethylene Oligomerization in Subcritical and Supercritical Media Over a NiBEA Catalyst written by Gabriel Viana Sueth Seufitelli and published by . This book was released on 2018 with total page 42 pages. Available in PDF, EPUB and Kindle. Book excerpt: We report a study of the catalytic reactions of ethylene oligomerization over nickel impregnated in aluminum silicate using subcritical and supercritical media. We found the BET surface area decreases with increasing nickel loading, indicating the deposition of NiO particles in the catalyst surface. We compared the performance of the NiBEA catalyst with the protonated form of the commercial support used during the preparation and showed that, although the protonated form promotes the oligomerization of ethylene, the corresponding oligomers do not desorb from the catalyst surface. Conversely, the introduction of nickel in the catalyst facilitates the desorption of the oligomers. Additionally, we used FTIR and GC-MS/FID to characterize the adsorbed and desorbed oligomers, and develop reaction pathways for the ethylene oligomerization over the NiBEA catalyst. We found that both adsorbed and desorbed oligomers are aliphatic, and the non-desorbed products constitute the coke. Additionally, we found that pressure and temperature both increase the oligomerization and desorption rates of adsorbed oligomers. Under supercritical conditions, the amount of coke formed on the catalyst and the desorbed products molecular weight both increase, relative to subcritical conditions. However, the supercritical conditions also promote the dissolution of the coke from the catalyst surface. We provided visual evidence of (1) the formation of coke in the catalyst surface, and (2) the coke dissolution phenomena under supercritical conditions. Finally, we determined that the coke molecules at supercritical conditions are aliphatic cyclic molecules with a high degree of branching.

Download or read book Informatics for Materials Science and Engineering written by Krishna Rajan and published by Butterworth-Heinemann. This book was released on 2013-07-10 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Materials informatics: a ‘hot topic’ area in materials science, aims to combine traditionally bio-led informatics with computational methodologies, supporting more efficient research by identifying strategies for time- and cost-effective analysis. The discovery and maturation of new materials has been outpaced by the thicket of data created by new combinatorial and high throughput analytical techniques. The elaboration of this "quantitative avalanche"—and the resulting complex, multi-factor analyses required to understand it—means that interest, investment, and research are revisiting informatics approaches as a solution. This work, from Krishna Rajan, the leading expert of the informatics approach to materials, seeks to break down the barriers between data management, quality standards, data mining, exchange, and storage and analysis, as a means of accelerating scientific research in materials science. This solutions-based reference synthesizes foundational physical, statistical, and mathematical content with emerging experimental and real-world applications, for interdisciplinary researchers and those new to the field. Identifies and analyzes interdisciplinary strategies (including combinatorial and high throughput approaches) that accelerate materials development cycle times and reduces associated costs Mathematical and computational analysis aids formulation of new structure-property correlations among large, heterogeneous, and distributed data sets Practical examples, computational tools, and software analysis benefits rapid identification of critical data and analysis of theoretical needs for future problems

Download or read book Exploring Chemical Concepts Through Theory and Computation written by Shubin Liu and published by John Wiley & Sons. This book was released on 2024-10-21 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt: Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Download or read book Organic Reaction Mechanisms 2017 written by A. C. Knipe and published by John Wiley & Sons. This book was released on 2020-07-20 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Reaction Mechanisms 2017, the 53rd annual volume in this highly successful and unique series, surveys research on organic reaction mechanisms described in the available literature dated 2017. The following classes of organic reaction mechanisms are comprehensively reviewed: • Reaction of Aldehydes and Ketones and their Derivatives • Reactions of Carboxylic, Phosphoric, and Sulfonic Acids and their Derivatives • Oxidation and Reduction • Carbenes and Nitrenes • Nucleophilic Aromatic Substitution • Electrophilic Aromatic Substitution • Carbocations • Nucleophilic Aliphatic Substitution • Carbanions and Electrophilic Aliphatic Substitution • Elimination Reactions • Polar Addition Reactions • Cycloaddition Reactions • Molecular Rearrangements An experienced team of authors compile these reviews every year, so that the reader can rely on a continuing quality of selection and presentation.

Download or read book The Privileged Pincer Metal Platform Coordination Chemistry Applications written by Gerard van Koten and published by Springer. This book was released on 2015-08-27 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Topics in Organometallic Chemistry presents critical overviews of research results in organometallic chemistry. As our understanding of organometallic structure, properties and mechanisms increases, new ways are opened for the design of organometallic compounds and reactions tailored to the needs of such diverse areas as organic synthesis, medical research, biology and materials science. Thus the scope of coverage includes a broad range of topics in pure and applied organometallic chemistry, where new breakthroughs are being achieved that are of significance to a larger scientific audience. The individual volumes of Topics in Organometallic Chemistry are thematic. Review articles are generally invited by the volume editors.

Download or read book Zeolites and Zeolite like Materials written by Bert Sels and published by Elsevier. This book was released on 2016-07-29 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: Zeolites and Zeolite-like Materials offers a comprehensive and up-to-date review of the important areas of zeolite synthesis, characterization, and applications. Its chapters are written in an educational, easy-to-understand format for a generation of young zeolite chemists, especially those who are just starting research on the topic and need a reference that not only reflects the current state of zeolite research, but also identifies gaps and opportunities. The book demonstrates various applications of zeolites in heterogeneous catalysis and biomass conversion and identifies the endless possibilities that exist for this class of materials, their structures, functions, and future applications. In addition, it demonstrates that zeolite-like materials should be regarded as a living body developing towards new modern applications, thereby responding to the needs of modern technology challenges, including biomass conversion, medicine, laser techniques, and nanomaterial design, etc. The book will be of interest not only to zeolite-focused researchers, but also to a broad scientific and non-scientific audience. Provides a comprehensive review of the literature pertaining to zeolites and zeolite-like materials since 2000 Covers the chemistry of novel zeolite-like materials such as Metal-Organic Frameworks (MOFs), Covalent Organic Frameworks (COFs), hierarchical zeolite materials, new mesoporous and composite zeolite-like micro/mesoporous materials Presents essential information of the new zeolite-like structures, with a balanced coverage of the most important areas of the zeolite research (synthesis, characterization, adsorption, catalysis, new applications of zeolites and zeolite-like materials) Contains chapters prepared by known specialists who are members of the International Zeolite Association

Download or read book Theoretical Chemistry for Advanced Nanomaterials written by Taku Onishi and published by Springer Nature. This book was released on 2020-02-03 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

Download or read book Iron and Cobalt Catalysts written by Wilson D. Shafer and published by MDPI. This book was released on 2020-06-23 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the turn of the last century when the field of catalysis was born, iron and cobalt have been key players in numerous catalysis processes. These metals, due to their ability to activate CO and CH, haev a major economic impact worldwide. Several industrial processes and synthetic routes use these metals: biomass-to-liquids (BTL), coal-to-liquids (CTL), natural gas-to-liquids (GTL), water-gas-shift, alcohol synthesis, alcohol steam reforming, polymerization processes, cross-coupling reactions, and photocatalyst activated reactions. A vast number of materials are produced from these processes, including oil, lubricants, waxes, diesel and jet fuels, hydrogen (e.g., fuel cell applications), gasoline, rubbers, plastics, alcohols, pharmaceuticals, agrochemicals, feed-stock chemicals, and other alternative materials. However, given the true complexities of the variables involved in these processes, many key mechanistic issues are still not fully defined or understood. This Special Issue of Catalysis will be a collaborative effort to combine current catalysis research on these metals from experimental and theoretical perspectives on both heterogeneous and homogeneous catalysts. We welcome contributions from the catalysis community on catalyst characterization, kinetics, reaction mechanism, reactor development, theoretical modeling, and surface science.

Download or read book Carbon Dioxide Utilization to Sustainable Energy and Fuels written by Inamuddin and published by Springer Nature. This book was released on 2021-11-30 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: This edited book provides an in-depth overview of carbon dioxide (CO2) transformations to sustainable power technologies. It also discusses the wide scope of issues in engineering avenues, key designs, device fabrication, characterizations, various types of conversions and related topics. It includes studies focusing on the applications in catalysis, energy conversion and conversion technologies, etc. This is a unique reference guide, and one of the detailed works is on this technology. The book is the result of commitments by leading researchers from various backgrounds and expertise. The book is well structured and is an essential resource for scientists, undergraduate, postgraduate students, faculty, R&D professionals, energy chemists and industrial experts.

Download or read book Olefin Polymerization written by Walter Kaminsky and published by Wiley-VCH. This book was released on 2006-08-18 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: With an enormous velocity, olefin polymerization has expanded to one of the most significant fields in polymers since the first industrial use about 50 years ago. In 2005, 100 million tons of polyolefins were produced - the biggest part was catalyzed by metallorganic compounds. The Hamburg Macromolecular Symposium 2005 with the title "Olefin Polymerization" involved topics such as new catalysts and cocatalysts, kinetics, mechanism and polymer reaction engineering, synthesis of special polymers, and characterization of polyolefins. The conference combined scientists from different disciplines to discuss latest research results of polymers and to offer each other the possibility of cooperation. This is reflected in this volume, which contains invited lectures and selected posters presented at the symposium.

Download or read book Modification of Polymers written by Charles E. Carraher and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: The sheer volume of topics which could have been included under our general title prompted us to make some rather arbitrary decisions about content. Modification by irradiation is not included because the activity in this area is being treated elsewhere. We have chosen to emphasize chemical routes to modification and have striven to pre sent as balanced a representation of current activity as time and page count permit. Industrial applications, both real and potential, are included. Where appropriate, we have encouraged the contributors to include review material to help provide the reader with adequate context. The initial chapter is a review from a historical perspective of polymer modification and contains an extensive bibliography. The remainder of the book is divided into four general areas: Reactions and Preparation of Copolymers Reactions and Preparation of Block and Graft Copolymers Modification Through Condensation Reactions Applications The chemical modification of homopolymers such as polyvinylchlo ride, polyethylene, poly(chloroalkylene sulfides), polysulfones, poly chloromethylstyrene, polyisobutylene, polysodium acrylate, polyvinyl alcohol, polyvinyl chloroformate, sulfonated polystyrene; block and graft copolymers such as poly(styrene-block-ethylene-co-butylene block-styrene), poly(I,4-polybutadiene-block ethylene oxide), star chlorine-telechelic polyisobutylene, poly(isobutylene-co-2,3-dimethyl- 1,3-butadiene), poly(styrene-co-N-butylmethacrylate); cellulose, dex tran and inulin, is described.

Download or read book High Performance Computing in Science and Engineering 20 written by Wolfgang E. Nagel and published by Springer Nature. This book was released on 2022-01-01 with total page 577 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the state-of-the-art in supercomputer simulation. It includes the latest findings from leading researchers using systems from the High Performance Computing Center Stuttgart (HLRS) in 2020. The reports cover all fields of computational science and engineering ranging from CFD to computational physics and from chemistry to computer science with a special emphasis on industrially relevant applications. Presenting findings of one of Europe’s leading systems, this volume covers a wide variety of applications that deliver a high level of sustained performance. The book covers the main methods in high-performance computing. Its outstanding results in achieving the best performance for production codes are of particular interest for both scientists and engineers. The book comes with a wealth of color illustrations and tables of results.

Download or read book Catalytic and Process Study of the Selective Hydrogenation of Acetylene and 1 3 Butadiene written by Ruijun Hou and published by Springer. This book was released on 2017-01-05 with total page 151 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis offers novel methods for catalyst and process design for the selective hydrogenation of acetylene and 1,3-butadiene. The author predicts the properties of supported Pd–Ni bimetallic catalysts using density functional theory (DFT) calculations and temperature-programmed desorption (TPD). The excellent correlation between model surfaces and supported catalysts demonstrates the feasibility of designing effective bimetallic catalysts for selective hydrogenation reactions. The author also proposes a method for designing non-precious metal catalysts to replace precious metals. She modifies the process of selective hydrogenation of acetylene by coupling the selective adsorption to the selective hydrogenation in the liquid phase, as a result of which the ethylene selectivity is greatly improved and heat transfer is greatly enhanced. Lastly, by analyzing the mechanism of liquid-phase hydrogenation, the author proposes a multi-stage slurry bed reactor for industrial applications.“/p>

Download or read book Introduction to Industrial Polypropylene written by Dennis B. Malpass and published by John Wiley & Sons. This book was released on 2012-07-02 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt: This introductory text is an important resource for new engineers, chemists, students, and chemical industry personnel to understand the technical aspects of polypropylene which is the 2nd largest synthetics polymer in manufactured output. The book considers the following topics: What are the principal types of polypropylene and how do they differ? What catalysts are used to produce polypropylene and how do they function? What is the role of cocatalysts and how have they evolved over the years? How are industrial polypropylene catalysts tested and the resultant polymer evaluated? What processes are used in the manufacture of polypropylene? What are the biopolymer alternatives to polypropylene? What companies are the major industrial manufacturers of polypropylene? What is the environmental fate of polypropylene?

Download or read book Deactivation and Regeneration of Zeolite Catalysts written by M. Guisnet and published by World Scientific. This book was released on 2011 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: In chemical processes, the progressive deactivation of solid catalysts is a major economic concern and mastering their stability has become as essential as controlling their activity and selectivity. For these reasons, there is a strong motivation to understand the mechanisms leading to any loss in activity and/or selectivity and to find out the efficient preventive measures and regenerative solutions that open the way towards cheaper and cleaner processes. This book covers in a comprehensive way both the fundamental and applied aspects of solid catalyst deactivation and encompasses the state-of-the-art in the field of reactions catalyzed by zeolites. This particular choice is justified by the widespread use of molecular sieves in refining, petrochemicals and organic chemicals synthesis processes, by the large variety in the nature of their active sites (acid, base, acid-base, redox, bifunctional) and especially by their peculiar features, in terms of crystallinity, structural order and textural properties, which make them ideal models for heterogeneous catalysis. The aim of this book is to be a critical review in the field of zeolite deactivation and regeneration, by collecting a series of contributions by experts in the field which describe the factors, explain the techniques to study the causes and suggest methods to prevent (or limit) catalyst deactivation. At the same time, an anthology of commercial processes and exemplar cases provides the reader with theoretical insights and practical hints on the deactivation mechanisms and draws attention to the key role played by the loss of activity on process design and industrial practice.