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Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
Journal article   Open access   Peer reviewed

Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling

Ahmad Arabi Shamsabadi, Nazanin Moghadam, Sriraj Srinivasan, Patrick Corcoran, Michael C. Grady, Andrew M. Rappe and Masoud Soroush
Processes, v 4(2), p15
01 Jun 2016
DOI: https://doi.org/10.3390/pr4020015
url
https://doi.org/10.3390/pr4020015View
Published, Version of Record (VoR)CC BY V4.0,  Open

Abstract

Engineering Engineering, Chemical Science & Technology Technology
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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Industry collaboration
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Engineering, Chemical
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