Journal
MACROMOLECULAR REACTION ENGINEERING
Volume 6, Issue 8, Pages 330-345Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mren.201200010
Keywords
kinetics (polym; ); modeling; poly(vinyl chloride) (PVC); quantum chemistry; radical polymerization
Categories
Ask authors/readers for more resources
Free-radical polymerization of vinyl chloride is investigated computationally with special attention to the secondary reactions involving mid-chain radicals (MCRs). Namely, the rate constants of backbiting, chain scission, chain transfer, and propagation reactions are evaluated using a density functional theory method. The rate coefficients of such reactions are estimated taking into account the position of the radical along the chain as well as its distance from the chain-end. In particular 1:5, 5:1, and 5:9 backbiting are the most relevant secondary reactions, followed by the slower propagation of MCRs. Finally, a kinetic model of suspension polymerization including the investigated reactions is developed, in order to determine their impact on the quality of the final polymer.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available