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- Title
Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling.
- Authors
Shamsabadi, Ahmad Arabi; Moghadam, Nazanin; Srinivasan, Sriraj; Corcoran, Patrick; Grady, Michael C.; Rappe, Andrew M.; Soroush, Masoud
- 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.
- Subjects
ACRYLATES; ADDITION polymerization; ACTIVATION energy; MONOMERS; QUANTUM chemistry
- Publication
Processes, 2016, Vol 4, Issue 2, p15
- ISSN
2227-9717
- Publication type
Article
- DOI
10.3390/pr4020015