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Journal article
Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
Processes, v 4(2), p15
01 Jun 2016
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.
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Details
- Title
- Study of n-Butyl Acrylate Self-Initiation Reaction Experimentally and via Macroscopic Mechanistic Modeling
- Creators
- Ahmad Arabi Shamsabadi - Drexel UniversityNazanin Moghadam - Drexel Univ, Dept Chem & Biol Engn, Philadelphia, PA 19104 USASriraj Srinivasan - Drexel UniversityPatrick Corcoran - Drexel Univ, Dept Chem & Biol Engn, Philadelphia, PA 19104 USAMichael C. Grady - DuPontAndrew M. Rappe - University of PennsylvaniaMasoud Soroush - Drexel University
- Publication Details
- Processes, v 4(2), p15
- Publisher
- Mdpi
- Number of pages
- 16
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000380040600008
- Scopus ID
- 2-s2.0-85019319155
- Other Identifier
- 991019168649704721
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- Collaboration types
- Industry collaboration
- Domestic collaboration
- Web of Science research areas
- Engineering, Chemical