Dissipative particle dynamics parameterization and simulations to predict negative volume excess and structure of PEG and water mixtures
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We report the results of dissipative particle dynamics (DPD) parameterization and simulations of a mixture of hydrophilic polymer, PEG 400, and water which are known to exhibit negative volume excess property upon mixing. The addition of a Morse potential to the conventional DPD potential mimics the hydrogen bond attraction, where the parameterization takes the internal chemistry of the beads into account. The results indicate that the mixing of PEG and water are maintained by the influence of hydrogen bonds, and the mesoscopic structure is characterized by the trade-off of enthalpic and entropic effects. (C) 2017 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Poly(Ethylene Glycol), Polyamidoamine Dendrimers, Mesoscopic Simulation, Hydrogels, Polymer, Pharmacokinetics, Potentials, Liposomes, Delivery, Pegylation
Kaynak
Chemical Physics Letters
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
690
