Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water / Gokhan Kacar in JOURNAL OF COATINGS TECHNOLOGY AND RESEARCH, Vol. 15, N° 4 (07/2018)  

[article]  inJOURNAL OF COATINGS TECHNOLOGY AND RESEARCH > Vol. 15, N° 4 (07/2018) . - p. 691-701 Titre : Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water Type de document : texte imprimé Auteurs : Gokhan Kacar, Auteur ; Peter T. M. Albers, Auteur ; A. Catarina C. Esteves, Auteur ; Gijsbertus de With, Auteur Année de publication : 2018 Article en page(s) : p. 691-701 Note générale : Bibliogr. Langues : Américain (ame) Catégories : Gonflement (physique) Hydrophilie Polyéthylène glycol Réticulation à l'humidité Revêtements Simulation par ordinateur Index. décimale : 667.9 Revêtements et enduits Résumé : 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. Note de contenu : - MATERIALS AND METHODS : Simulation methods - Simulation details - Materials and the coarse-graining of PEG - Preparation and swelling of PEG 2000 - RESULTS AND DISCUSSION : Formation of crosslinked PEG in dry and wet environments - Coordination numbers and swelling of the polymer-water mixtures DOI : 10.1007/s11998-018-0065-4 En ligne : https://link.springer.com/content/pdf/10.1007%2Fs11998-018-0065-4.pdf Format de la ressource électronique : Pdf Permalink : https://e-campus.itech.fr/pmb/opac_css/index.php?lvl=notice_display&id=30847 [article]

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