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Open AccessFeature PaperArticle

Initiator Feeding Policies in Semi-Batch Free Radical Polymerization: A Monte Carlo Study

1
Department of Polymer Engineering, School of Chemical Engineering, College of Engineering, University of Tehran, P.O. Box 11155-4563, Tehran 1417466191, Iran
2
School of Physical and Chemical Sciences, University of Canterbury, Private Bag 4800, Christchurch 8140, New Zealand
3
Petrochemical Research and Technology Company (NPC-rt), National Petrochemical Company (NPC), P.O. Box 14358-84711, Tehran 1993834557, Iran
4
Facultad de Química, Departamento de Ingeniería Química, Universidad Nacional Autónoma de México, CU, Mexico City 04510, Mexico
5
Department of Chemical Engineering, Institute for Polymer Research (IPR), University of Waterloo, Waterloo, ON N2L 3G1, Canada
*
Authors to whom correspondence should be addressed.
Processes 2020, 8(10), 1291; https://doi.org/10.3390/pr8101291
Received: 11 September 2020 / Revised: 1 October 2020 / Accepted: 3 October 2020 / Published: 15 October 2020
(This article belongs to the Special Issue Modeling and Simulation of Polymerization Processes)
A Monte Carlo simulation algorithm is developed to visualize the impact of various initiator feeding policies on the kinetics of free radical polymerization. Three cases are studied: (1) general free radical polymerization using typical rate constants; (2) diffusion-controlled styrene free radical polymerization in a relatively small amount of solvent; and (3) methyl methacrylate free radical polymerization in solution. The number- and weight-average chain lengths, molecular weight distribution (MWD), and polymerization time were computed for each initiator feeding policy. The results show that a higher number of initiator shots throughout polymerization at a fixed amount of initiator significantly increases average molecular weight and broadens MWD. Similar results are also observed when most of the initiator is added at higher conversions. It is demonstrated that one can double the molecular weight of polystyrene and increase its dispersity by 50% through a four-shot instead of a single shot feeding policy. Similar behavior occurs in the case of methyl methacrylate, while the total time drops by about 5%. In addition, policies injecting initiator at high monomer conversions result in a higher unreacted initiator content in the final product. Lastly, simulation conversion-time profiles are in agreement with benchmark literature information for methyl methacrylate, which essentially validates the highly effective and flexible Monte Carlo algorithm developed in this work. View Full-Text
Keywords: initiator feeding policies; styrene; methyl methacrylate; Monte Carlo simulation; polymer microstructure initiator feeding policies; styrene; methyl methacrylate; Monte Carlo simulation; polymer microstructure
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MDPI and ACS Style

Seyedi, A.; Najafi, M.; Russell, G.T.; Mohammadi, Y.; Vivaldo-Lima, E.; Penlidis, A. Initiator Feeding Policies in Semi-Batch Free Radical Polymerization: A Monte Carlo Study. Processes 2020, 8, 1291.

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