Using the SAFT-γ-Mie to Generate Coarse-Grained Force Fields Useable in Molecular Dynamics Simulations: Describing the Micellar Phases of Polyalkylglycols in Aqueous Solutions

In this work, we showcase the potential of the SAFT-γ-Mie equation of state to obtain, in a top-down approach, coarse-grained molecular models capable of describing micellization phenomena. For this purpose, we selected polyethylene oxide (PEO)/polypropylene oxide (PPO) triblock copolymers in aqueou...

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Veröffentlicht in:	Industrial & engineering chemistry research 2023-04, Vol.62 (13), p.5658-5667
Hauptverfasser:	Silva, Gonçalo M. C., Pérez-Sanchéz, Germán, Pantano, Diego A., Loehlé, Sophie, Coutinho, João A. P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Thermodynamics, Transport, and Fluid Mechanics
Online-Zugang:	Volltext
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