LAPSE:2018.0165
Published Article
LAPSE:2018.0165
Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
July 30, 2018
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.
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Keywords
free-radical polymerization, method of moments, monomer self-initiation, n-butyl acrylate, spontaneous thermal polymerization
Subject
Suggested Citation
Arabi Shamsabadi A, Moghadam N, Srinivasan S, Corcoran P, Grady MC, Rappe AM, Soroush M. Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling. (2018). LAPSE:2018.0165
Author Affiliations
Arabi Shamsabadi A: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
Moghadam N: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
Srinivasan S: Arkema Inc., 900 1st Avenue, King of Prussia, PA 19406, USA
Corcoran P: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
Grady MC: DuPont Experimental Station, Wilmington, DE 19803, USA
Rappe AM: The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
Soroush M: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
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Moghadam N: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
Srinivasan S: Arkema Inc., 900 1st Avenue, King of Prussia, PA 19406, USA
Corcoran P: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
Grady MC: DuPont Experimental Station, Wilmington, DE 19803, USA
Rappe AM: The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104-6323, USA
Soroush M: Department of Chemical and Biological Engineering, Drexel University, Philadelphia, PA 19104, USA
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Journal Name
Processes
Volume
4
Issue
2
Article Number
E15
Year
2016
Publication Date
2016-04-23
Published Version
ISSN
2227-9717
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Original Submission
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PII: pr4020015, Publication Type: Journal Article
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LAPSE:2018.0165
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doi:10.3390/pr4020015
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[v1] (Original Submission)
Jul 30, 2018
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Jul 30, 2018
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