Computational Quantum Chemistry - 1st Edition - ISBN: 9780128159835, 9780128159842

Computational Quantum Chemistry

1st Edition

Insights into Polymerization Reactions

Editors: Masoud Soroush
eBook ISBN: 9780128159842
Paperback ISBN: 9780128159835
Imprint: Elsevier
Published Date: 24th October 2018
Page Count: 384
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Description

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.

Key Features

  • Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles
  • Accessibly presents CQC methods applicable to polymerization reactions
  • Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Readership

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

Table of Contents

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 α-Olefin Polymerization Predicted by Computational Chemistry
10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes

Details

No. of pages:
384
Language:
English
Copyright:
© Elsevier 2019
Published:
Imprint:
Elsevier
eBook ISBN:
9780128159842
Paperback ISBN:
9780128159835

About the Editor

Masoud Soroush

Masoud Soroush

Masoud Soroush, PhD, is a professor in the Department of Chemical and Biological Engineering, Drexel University, Philadelphia, Pennsylvania. Dr. Soroush has been conducting research on polymers and polymer reaction engineering for more than 25 years. He has studied free-radical polymerization reactions experimentally and theoretically. Results of his work have been presented in a broad range of peer-reviewed journals globally.

Affiliations and Expertise

Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA, USA

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