© WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
November 24, 2009
NEW TECHNOLOGIES: 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
Peter Deglmann,* Imke Müller, Florian Becker, Ansgar Schäfer, Klaus-Dieter Hungenberg, Horst Weiß
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.
Macromol. React. Eng. DOI: 10.1002/mren.200900034
Other contributions to the article series on new technologies in polymer reaction engineering can be found at: http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1862-8338/2465_nt.html