Stochastic Modeling of Polymer Microstructure From Residence Time Distribution

Stochastic modeling constitutes a powerful technique to obtain complete distributions of microstructural properties of polymer materials and may help to synthesize polymers with well‐defined microstructure, as in the case of controlled radical polymerizations (CRP). However, these techniques have be...

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Bibliographic Details
Published in:Macromolecular reaction engineering 2015-06, Vol.9 (3), p.259-270
Main Authors: Lemos, Tiago, Melo, Príamo A., Pinto, José Carlos
Format: Article
Language:English
Subjects:
continuous reactor
controlled radical polymerization
kinect Monte Carlo
Microstructure
polymer microstructure
stochastic modeling
Stochastic models
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Summary:Stochastic modeling constitutes a powerful technique to obtain complete distributions of microstructural properties of polymer materials and may help to synthesize polymers with well‐defined microstructure, as in the case of controlled radical polymerizations (CRP). However, these techniques have been often applied to describe polymerizations performed in batch or idealized continuous plug flow conditions. The present manuscript describes a Monte Carlo technique that can be used to calculate microstructural properties in polymerization systems performed continuously with arbitrary residence time distributions (RTD), under regime of complete micromixing segregation. The technique approximates the continuous system by a set of batch reactors, operated independently, whose volumes and batch times can be related to the discretized version of the RTD. The technique is applied successfully to describe a styrene‐based CRP reaction carried out in an ideal continuous stirred tank reactor and a tubular non‐ideal tubular reactor. Microstructure of polymer chains produced in continuous stirred tank and tubular reactors, as calculated with an extended version of the stochastic kMC algorithm, which includes the effect of the residence time distribution on the microstructural polymer properties.
ISSN:1862-832X
1862-8338
DOI:10.1002/mren.201500007