Coil-to-globule transition of thermo-responsive gamma-substituted poly (epsilon-caprolactone) in water: A molecular dynamics simulation study
A Koochaki and MR Moghbeli and SJ Nikkhah, CURRENT APPLIED PHYSICS, 18, 1313-1319 (2018).
The coil-to-globule behavior of polygamma-2-2-(2methoxyethoxy)ethoxyethoxy-3-caprolactonel (PMEEECL) as a gamma-substituted poly (epsilon-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.
Return to Publications page