Correction published on 16 August 2016,
see
Processes 2016, 4(3), 26.
Processes 2016, 4(2), 15; https://doi.org/10.3390/pr4020015
Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
1
Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
2
Arkema Inc., 900 1st Avenue, King of Prussia, PA 19406, USA
3
DuPont Experimental Station, Wilmington, DE 19803, USA
4
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Michael Henson
Received: 14 February 2016 / Revised: 15 April 2016 / Accepted: 15 April 2016 / Published: 23 April 2016
(This article belongs to the Special Issue Polymer Modeling, Control and Monitoring)
Abstract
This paper presents an experimental study of the self-initiation reaction of n-butyl acrylate (n-BA) in free-radical polymerization. For the first time, the frequency factor and activation energy of the monomer self-initiation reaction are estimated from measurements of n-BA conversion in free-radical homo-polymerization initiated only by the monomer. The estimation was carried out using a macroscopic mechanistic mathematical model of the reactor. In addition to already-known reactions that contribute to the polymerization, the model considers a n-BA self-initiation reaction mechanism that is based on our previous electronic-level first-principles theoretical study of the self-initiation reaction. Reaction rate equations are derived using the method of moments. The reaction-rate parameter estimates obtained from conversion measurements agree well with estimates obtained via our purely-theoretical quantum chemical calculations. View Full-TextKeywords:
free-radical polymerization; spontaneous thermal polymerization; monomer self-initiation; method of moments; n-butyl acrylate
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Arabi Shamsabadi, A.; Moghadam, N.; Srinivasan, S.; Corcoran, P.; Grady, M.C.; Rappe, A.M.; Soroush, M. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling. Processes 2016, 4, 15.
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