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http://dx.doi.org/10.1016/j.cap.2018.07.011

Coil-to-globule transition of thermo-responsive γ-substituted poly (ɛ-caprolactone) in water: A molecular dynamics simulation study  

Koochaki, Amin (Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology)
Moghbeli, Mohammad Reza (Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology)
Nikkhah, Sousa Javan (Smart Polymers and Nanocomposites Research Group, School of Chemical Engineering, Iran University of Science and Technology)
Publication Information
Current Applied Physics / v.18, no.11, 2018 , pp. 1313-1319 More about this Journal
Abstract
The coil-to-globule behavior of poly{${\gamma}$-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL) as a ${\gamma}$-substituted poly (${\varepsilon}$-caprolactone) was investigated via atomistic molecular dynamics (MD) simulation. For this purpose, radius of gyration, end-to-end distance and radial distribution function of the chain in the presence of water were calculated. Consequently, the lower critical solution temperature (LCST) of PMEEECL chain at which the coil-to-globule transition takes place, was determined in each calculated parameter curve. The simulation results indicated that the LCST of PMEEECL was occurred at close to 320 K, which is in a good agreement with previous experimental results. Additionally, the appearance of sudden change in both Flory-Huggins interaction parameter (${\chi}$) and interaction energy between the PMEEECL chain and water molecules at about 320 K confirmed the calculated LCST result. The radial distribution function (RDF) results showed that the affinity of the PMEEECL side chain to water molecules is lower than its backbone.
Keywords
${\gamma}$-Substituted poly (${\varepsilon}$-caprolactone); Molecular dynamics (MD) simulation; LCST; Coil-to-globule transition;
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