TY - JOUR
T1 - Effect of γ-substituted poly(ɛ-caprolactone) chain length on its coil-to-globule transition temperature in water
T2 - A molecular dynamics simulation study
AU - Koochaki, Amin
AU - Reza Moghbeli, Mohammad
AU - Javan Nikkhah, Sousa
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/11/1
Y1 - 2019/11/1
N2 - The influence of chain length on the coil-to-globule transition temperature (Tcg) of poly{γ-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL) chains was investigated via full atomistic molecular dynamics (MD) simulation. Chains with different repeating unit numbers (N) of 5, 10, 15, and 20 were simulated over a wide temperature range. It was found that Tcg increased with increasing N of the PMEEECL chain. The simulation results showed that as the chain contour length is of the order of the Kuhn length, the chain bending and chain collapse become more involved. The chains exhibit significant sensitivity to the temperature when the contour length exceeds the Kuhn length. Nonetheless, for the short chains, i.e. pentamer, the oligomer was temperature insensitive in the studied temperature range. Furthermore, aggregation of five PMEEECL chains with N = 20 was clearly observed at the temperatures above Tcg.
AB - The influence of chain length on the coil-to-globule transition temperature (Tcg) of poly{γ-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL) chains was investigated via full atomistic molecular dynamics (MD) simulation. Chains with different repeating unit numbers (N) of 5, 10, 15, and 20 were simulated over a wide temperature range. It was found that Tcg increased with increasing N of the PMEEECL chain. The simulation results showed that as the chain contour length is of the order of the Kuhn length, the chain bending and chain collapse become more involved. The chains exhibit significant sensitivity to the temperature when the contour length exceeds the Kuhn length. Nonetheless, for the short chains, i.e. pentamer, the oligomer was temperature insensitive in the studied temperature range. Furthermore, aggregation of five PMEEECL chains with N = 20 was clearly observed at the temperatures above Tcg.
KW - Coil-to-globule transition temperature (T)
KW - Molecular dynamics (MD) simulation
KW - Oligomer length
KW - Poly{γ-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL)
UR - http://www.scopus.com/inward/record.url?scp=85070963367&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2019.110506
DO - 10.1016/j.chemphys.2019.110506
M3 - Article
AN - SCOPUS:85070963367
SN - 0301-0104
VL - 527
JO - Chemical Physics
JF - Chemical Physics
M1 - 110506
ER -