Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water
Küçük Resim Yok
Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
13th Coatings Science International Conference (COSI) -- JUN 26-30, 2017 -- Noordwijk, NETHERLANDS
Anahtar Kelimeler
Hydrophilic Coatings, Self-Replenishing Surfaces, Molecular Simulations, Dissipative Particle Dynamics, Polymer Swelling, Dynamics, Surface, Simulation, Chains
Kaynak
Journal Of Coatings Technology And Research
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
15
Sayı
4
