Computational Modeling of Homogeneous Catalysis

Computational Modeling of Homogeneous Catalysis PDF

Author: Feliu Maseras

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 373

ISBN-13: 0306477181

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Recent results on a wide array of catalytic processes are collected in this volume. The book illustrates the importance of computational modelling in homogeneous catalysis by providing up-to-date reviews of its application to a variety of reactions of industrial interest.

Computational Modeling for Homogeneous and Enzymatic Catalysis

Computational Modeling for Homogeneous and Enzymatic Catalysis PDF

Author: Keiji Morokuma

Publisher: John Wiley & Sons

Published: 2008-04-09

Total Pages: 398

ISBN-13: 3527621970

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Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope -- nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more -- this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis

Mechanisms in Homogeneous and Heterogeneous Epoxidation Catalysis PDF

Author: S. Ted Oyama

Publisher: Elsevier

Published: 2011-10-13

Total Pages: 528

ISBN-13: 9780080558011

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The catalytic epoxidation of olefins plays an important role in the industrial production of several commodity compounds, as well as in the synthesis of many intermediates, fine chemicals, and pharmaceuticals. The scale of production ranges from millions of tons per year to a few grams per year. The diversity of catalysts is large and encompasses all the known categories of catalyst type: homogeneous, heterogeneous, and biological. This book summarizes the current status in these fields concentrating on rates, kinetics, and reaction mechanisms, but also covers broad topics including modeling, computational simulation, process concepts, spectroscopy and new catalyst development. The similarities and distinctions between the different reaction systems are compared, and the latest advances are described. * Comprehensive listing of epoxide products * Broad comparison of turnover frequencies of homogeneous, hetergeneous, main-group, biomimetic and biological catalysts * Analysis of the general strengths and weaknesses of varied catalytic systems * Detailed description of the mechanisms of reaction for classical and emerging catalysts

Engineering Solutions for CO2 Conversion

Engineering Solutions for CO2 Conversion PDF

Author: Tomas Ramirez Reina

Publisher: John Wiley & Sons

Published: 2021-02-25

Total Pages: 498

ISBN-13: 3527346511

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A comprehensive guide that offers a review of the current technologies that tackle CO2 emissions The race to reduce CO2 emissions continues to be an urgent global challenge. Engineering Solutions for CO2 Conversion offers a thorough guide to the most current technologies designed to mitigate CO2 emissions ranging from CO2 capture to CO2 utilization approaches. With contributions from an international panel representing a wide range of expertise, this book contains a multidisciplinary toolkit that covers the myriad aspects of CO2 conversion strategies. Comprehensive in scope, it explores the chemical, physical, engineering and economical facets of CO2 conversion. Engineering Solutions for CO2 Conversion explores a broad range of topics including linking CFD and process simulations, membranes technologies for efficient CO2 capture-conversion, biogas sweetening technologies, plasma-assisted conversion of CO2, and much more. This important resource: Addresses a pressing concern of global environmental damage, caused by the greenhouse gases emissions from fossil fuels Contains a review of the most current developments on the various aspects of CO2 capture and utilization strategies Incldues information on chemical, physical, engineering and economical facets of CO2 capture and utilization Offers in-depth insight into materials design, processing characterization, and computer modeling with respect to CO2 capture and conversion Written for catalytic chemists, electrochemists, process engineers, chemical engineers, chemists in industry, photochemists, environmental chemists, theoretical chemists, environmental officers, Engineering Solutions for CO2 Conversion provides the most current and expert information on the many aspects and challenges of CO2 conversion.

Computational Catalysis

Computational Catalysis PDF

Author: Aravind Asthagiri

Publisher: Royal Society of Chemistry

Published: 2014

Total Pages: 277

ISBN-13: 1849734518

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This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

Handbook of Transition Metal Polymerization Catalysts

Handbook of Transition Metal Polymerization Catalysts PDF

Author: Ray Hoff

Publisher: John Wiley & Sons

Published: 2018-05-08

Total Pages: 696

ISBN-13: 1119242134

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Including recent advances and historically important catalysts, this book overviews methods for developing and applying polymerization catalysts – dealing with polymerization catalysts that afford commercially acceptable high yields of polymer with respect to catalyst mass or productivity. • Contains the valuable data needed to reproduce syntheses or use the catalyst for new applications • Offers a guide to the design and synthesis of catalysts, and their applications in synthesis of polymers • Includes the information essential for choosing the appropriate reactions to maximize yield of polymer synthesized • Presents new chapters on vanadium catalysts, Ziegler catalysts, laboratory homopolymerization, and copolymerization

Molecular Heterogeneous Catalysis

Molecular Heterogeneous Catalysis PDF

Author: Rutger A. van Santen

Publisher: John Wiley & Sons

Published: 2009-06-10

Total Pages: 488

ISBN-13: 3527608346

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An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Applied Homogeneous Catalysis with Organometallic Compounds

Applied Homogeneous Catalysis with Organometallic Compounds PDF

Author: Boy Cornils

Publisher: John Wiley & Sons

Published: 2017-09-05

Total Pages: 1872

ISBN-13: 3527651764

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The completely revised third edition of this four-volume classic is fully updated and now includes such topics as as CH-activation and multicomponent reactions. It describes the most important reaction types, new methods and recent developments in catalysis. The internationally renowned editors and a plethora of international authors (including Nobel laureate R. Noyori) guarantee high quality content throughout the book. A "must read" for everyone in academia and industry working in this field.

Applied Homogeneous Catalysis

Applied Homogeneous Catalysis PDF

Author: Arno Behr

Publisher: John Wiley & Sons

Published: 2012-04-16

Total Pages: 717

ISBN-13: 3527326413

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Auf fortgeschrittenem Niveau und mit didaktischem Anspruch bietet Ihnen dieser Band zahlreiche Fragen mit Antworten und eine breite Palette von Fallstudien aus der Industrie, ergänzt durch weiterführende Literaturhinweise und Referenzen der Originalliteratur. Insbesondere geht es um die modernsten katalytischen Prozesse mit ihren Anwendungen in der Pharmazie und der Feinchemikalien-Industrie, wobei auch kommerzielle Aspekte besprochen werden. Der Autor, ein erfahrener Dozent mit Industriepraxis, legt Chemikern und Chemieingenieuren damit ein praxistaugliches Hilfsmittel vor.