Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water

Gokhan Kacar, Peter T.M. Albers, A. Catarina C. Esteves, Gijsbertus de With

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2 Citations (Scopus)
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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.

Original languageEnglish
Pages (from-to)691-701
Number of pages11
JournalJournal of Coatings Technology and Research
Issue number4
Early online date11 Apr 2018
Publication statusPublished - 1 Jul 2018


  • Dissipative particle dynamics
  • Hydrophilic coatings
  • Molecular simulations
  • Polymer swelling
  • Self-replenishing surfaces

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