Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water

KAÇAR G., Albers P. T. M., Esteves A. C. C., de With G.

Journal of Coatings Technology and Research, cilt.15, sa.4, ss.691-701, 2018 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 15 Sayı: 4
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1007/s11998-018-0065-4
  • Dergi Adı: Journal of Coatings Technology and Research
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.691-701
  • Anahtar Kelimeler: Dissipative particle dynamics, Hydrophilic coatings, Molecular simulations, Polymer swelling, Self-replenishing surfaces
  • Trakya Üniversitesi Adresli: Evet

Özet

In this paper, we present our efforts in modeling and simulation of polyethylene glycol crosslinked with an isocyanate tHDI. The polymer, by its nature, is hydrophilic and has strong hydrogen bond interactions with water. The simulations are performed at coarse-grained scale by using a dissipative particle dynamics (DPD) simulation method. The effect of hydrogen bond between water and polymer beads on the structure of the crosslinked hydrophilic polymer structure is studied. The polymer is observed to phase separate with water in the absence of hydrogen bonds in DPD simulations. In the reverse case, where hydrogen bonds are explicitly included in DPD simulations, polymer mixes with water. This behavior is investigated by plotting the density profiles. Moreover, the volumetric swelling behavior in mixtures with different water contents is estimated from simulations and extrapolated by a polynomial fit to compare with experiments. It is observed that the predicted swelling ratio is in good agreement with the experimental measurements.