Journal of Coatings Technology and Research

, Volume 15, Issue 4, pp 691–701 | Cite as

Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water

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


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.


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



Part of this work is financially supported by Dutch Polymer Institute (DPI) under Project No. 780. G. Kacar extends thanks for the financial support of TUBITAK under 2232 program with Project No. 116C003.

Supplementary material

11998_2018_65_MOESM1_ESM.docx (38 kb)
Supplementary material 1 (DOCX 38 kb)


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Copyright information

© American Coatings Association 2018

Authors and Affiliations

  1. 1.Department of Genetics and BioengineeringTrakya UniversityEdirneTurkey
  2. 2.Laboratory of Physical Chemistry, Department of Chemical Engineering and ChemistryEindhoven University of TechnologyEindhovenThe Netherlands

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