Computational Quantum Chemistry Insights into Polymerization Reactions
Coordonnateur : Soroush Masoud
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.
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 a-Olefin Polymerization Predicted by Computational Chemistry 10. Theoretical Insights into Olefin Polymerization Catalyzed by Cationic Organo Rare-Earth Metal Complexes
Physical Chemists and Chemical Engineers comprise the primary audience. Secondary audience consists of instructors and students taking related coursework.
- 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
Date de parution : 10-2018
Ouvrage de 384 p.
19x23.3 cm
Thème de Computational Quantum Chemistry :
Mots-clés :
Acrylates; Activation energy barrier; Alkyl acrylates; Arrhenius parameters; Atom transfer radical polymerization; Backbiting; Catalyst performance indicators; Catalytic chain transfer; Catalyzed radical termination; Chain transfer agents; Chain transfer reactions; Computational accuracy; Computational catalyst pre-screening; Computational prediction; Computational quantum chemistry; Copolymerization; DFT; DFT calculations; Density functional theory; Entropy scaling; Free-radical polymerization; Homolytic bond strengths; Isotactic polypropylenes; Kinetics; Macroscopic-scale modeling; Mechanism; Olefin polymerization; Organometallic-mediated radical polymerization; Polar monomer; Polymerization; Polymers; Propene polymerization mechanisms; Quantum chemical calculations; Quantum chemistry; Quantum mechanics; Rare-earth metal complex; Rate parameters; Reaction rate coefficients; Reversible-deactivation radical polymerization; Secondary reactions; Selectivity; Self-healing polymers; Self-initiation; Spectroscopic methods; Stereoselective polymerization catalysis; Thermal initiation; Thermodynamic cycle; Thiol; Thiol-ene polymerization; Thiol-yne polymerization; Ziegler-Natta polymerization; α-olefin; β-scission