Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water
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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.
KeywordsHydrophilic 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.
- 11.Esteves, ACC, Lyakhova, K, van der Ven, LGJ, van Benthem, RATM, de With, G, “Surface Segregation of Low Surface Energy Polymeric Dangling Chains in a Cross-Linked Polymer Network Investigated by a Combined Experimental-Simulation Approach.” Macromolecules, 46 (5) 1993–2002 (2013)CrossRefGoogle Scholar
- 26.Flory, PJ, Principles of Polymer Chemistry. Cornell University Press, Ithaca, New York (1953)Google Scholar
- 28.LAMMPS MD package, http://lammps.sandia.gov (2015)
- 30.Albers, PTM, et al. “To be published.”Google Scholar
- 31.Molecular Modeling Pro, Norgwyn Montgomery Software Inc. (1992)Google Scholar