An Ab Initio Modeling Study on a Modeled Hydrated Polymer Electrolyte Membrane, Sulfonated Polyethersulfone (SPES)

The nature of proton dynamics as well as a pendant side chain’s ability for proton dissociation and capture in low-hydration sulfonated polyethersulfone (SPES) (λ = 2, 4) have been studied theoretically by means of quantum chemical calculations and first-principles molecular dynamics simulations. A...

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Veröffentlicht in:	The journal of physical chemistry. B 2010-02, Vol.114 (7), p.2411-2421
Hauptverfasser:	Choe, Yoong-Kee, Tsuchida, Eiji, Ikeshoji, Tamio, Ohira, Akihiro, Kidena, Koh
Format:	Artikel
Sprache:	eng
Schlagworte:	B: Surfactants, Membranes
Online-Zugang:	Volltext
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