Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers, Including Acrylates and Acrylic Acid

Autor:	Ansgar Schäfer, Imke Britta Müller, Horst Weiß, Klaus-Dieter Dr Hungenberg, Florian Becker, Peter Deglmann
Rok vydání:	2009
Předmět:	Aqueous solution Polymers and Plastics General Chemical Engineering Radical polymerization Thermodynamics Solution polymerization General Chemistry Photochemistry chemistry.chemical_compound COSMO-RS Monomer chemistry Polymerization Density functional theory Solvent effects
Zdroj:	Macromolecular Reaction Engineering. 3:496-515
ISSN:	1862-8338 1862-832X
DOI:	10.1002/mren.200900034
Popis:	The simulation of polymerization processes is of enormous industrial importance. A quantum chemical method based on density functional theory is developed and validated that provides almost chemical accuracy for radical polymerization propagation of industrially relevant monomers in aqueous solution. The necessary corrections are computed using the CC level of theory. Solvent effects are accounted for by the solvation model COSMO-RS. The method is capable of reproducing and rationalizing, for example, monomer concentration effects on the propagation rate for NVP. A comparison is performed with recent PLP experimental data. The method does not rely on error compensation effects or empiric corrections and is suitable for industrially relevant systems.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::aeed48d392e3ca11cee9c20f02afb831 https://doi.org/10.1002/mren.200900034 Zobrazit plný text záznamu Plný text