Current Applied Physics

  • 제18권11호
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  • Pages.1313-1319
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  • 2018
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  • 1567-1739(pISSN)
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  • 1567-1739(eISSN)
한국물리학회 (Korean Physical Society)
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DOI QR코드

DOI QR Code

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)
  • 투고 : 2018.04.10
  • 심사 : 2018.07.12
  • 발행 : 2018.11.30
⟨ 이전 논문 다음 논문 ⟩

초록

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.

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