Journal
MACROMOLECULAR REACTION ENGINEERING
Volume 3, Issue 9, Pages 496-515Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mren.200900034
Keywords
computer modeling; COSMO RS; coupled cluster; density functional theory; quantum chemistry
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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.
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