Effect of γ-substituted poly(ɛ-caprolactone) chain length on its coil-to-globule transition temperature in water: A molecular dynamics simulation study

Amin Koochaki, Mohammad Reza Moghbeli, Sousa Javan Nikkhah

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number110506
JournalChemical Physics
Volume527
DOIs
Publication statusPublished - 1 Nov 2019
Externally publishedYes

Keywords

  • Coil-to-globule transition temperature (T)
  • Molecular dynamics (MD) simulation
  • Oligomer length
  • Poly{γ-2-[2-(2methoxyethoxy)ethoxy]ethoxy-3-caprolactone} (PMEEECL)

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