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Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

Degirmenci, Isa; Ozaltin, Tugba Furuncuoglu; Karahan, Ozlem; van Speybroeck, Veronique; Waroquier, Michel; Aviyente, Viktorya


In this study, the relative rate of polymerization of acrylic acid (AA) versus methacrylic acid (MAA) and the effect of water on the polymerization kinetics are investigated within a combined static and molecular dynamics set of computational tools. Experimentally the relative rate of propagation of AA versus MAA is around 35 in bulk and 31 in water. Classical Molecular Dynamics calculations have been carried out to determine the location of the solvent molecules in the proximity of the dimeric...[Show more]

CollectionsANU Research Publications
Date published: 2013
Type: Journal article
Source: Journal of Polymer Science: Part A: Polymer Chemistry
DOI: 10.1002/pola.26589


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