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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.
Highlights
Acrylic polymers are used widely in coatings, as adhesives and functional additives
We studied self-initiation of alkyl acrylates such as methyl, ethyl and n-butyl acrylate as well as methyl methacrylate theoretically using density functional theory [10,11,12,13]
We experimentally estimate the kinetic parameters of the overall n-butyl acrylate (n-BA) self-initiation reaction in Equation (4) from monomer conversion measurements using a macroscopic mechanistic polymerization reactor model guided by our first-principles investigations of the mechanism
Summary
Acrylic polymers are used widely in coatings, as adhesives and functional additives. Increasingly tight limits on volatile organic contents of paints and coatings [1,2] have required the paints and coatings industries to decrease the level of solvents in their products. We experimentally estimate the kinetic parameters (activation energy and frequency factor) of the overall (apparent) n-BA self-initiation reaction in Equation (4) from monomer conversion measurements using a macroscopic mechanistic polymerization reactor model guided by our first-principles investigations of the mechanism. These estimates are compared with our existing estimates of the same parameters obtained via quantum chemical calculations.
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