Computational Quantum Chemistry

Insights into Polymerization Reactions
Erscheinungsjahr 2018
ISBN: 978-0-12-815983-5
Verlag: Elsevier Science Publishing Co Inc

Buch, Englisch, 384 Seiten, Format (B × H): 191 mm x 235 mm, Gewicht: 790 g

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications.

Zielgruppe

<p>Physical Chemists and Chemical Engineers comprise the primary audience. Secondary audience consists of instructors and students taking related coursework.</p>

Autoren/Hrsg.

Soroush, Masoud

Fachgebiete

• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

1. Polymers, Polymerization Reactions, and Computational Quantum Chemistry 2. A Quantum Mechanical Approach for Accurate Rate Parameters of Free-Radical Polymerization Reactions 3. Determination of Reaction Rate Coefficients in Free-Radical Polymerization Using Density Functional Theory 4. Theoretical Insights Into Thermal Self-Initiation Reactions of Acrylates 5. Theoretical Insights Into Chain Transfer Reactions of Acrylates 6. Theory and Applications of Thiyl Radicals in Polymer Chemistry 7. Contribution of Computations to Metal-Mediated Radical Polymerization 8. A General Model to Explain the Isoselectivity of Olefin Polymerization Catalysts 9. From Mechanistic Investigation to Quantitative Prediction: Kinetics of Homogeneous Transition Metal-Catalyzed ?-Olefin Polymerization Predicted by Computational Chemistry 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes

Über Autor(innen)

Soroush, Masoud
Masoud Soroush is the George B. Francis Chair Professor of Engineering at Drexel University and directs the Future Layered nAnomaterials Knowledge and Engineering (FLAKE) Consortium, collaborating with over 30 researchers from Drexel, the University of Pennsylvania, and Purdue. He has held positions as a Visiting Scientist at DuPont and a Visiting Professor at Princeton. An Elected Fellow of AIChE and Senior Member of IEEE, Soroush has received numerous awards, including the AIChE 2023 Excellence in Process Development Research Award. He holds a BS from Abadan Institute of Technology and MS/PhD degrees from the University of Michigan, with research focusing on advanced manufacturing and nanomaterials.