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

abstract

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 aqueous solutions as a case study. The model was fitted to reproduce the thermophysical properties liquid densities and vapor pressures of small PEO/PPO oligomers as well as the activity coefficients or liquid−liquid phase diagrams of their binary mixtures with water. At low concentrations, the MD simulations show the formation of spherical micelles of morphology comparable to experiments, with the characteristic star-shaped or flower-shaped morphology depending on the polymer block sequence. The local structure and molecular conformations were analyzed, showing distinctions between the two types of aggregates. At higher concentrations, depending on the co-polymer sequence,

authors

Gonçalo M. C. Silva, Germán Pérez-Sanchéz, Diego A. Pantano, Sophie Loehlé, and João A. P. Coutinho

our authors

acknowledgements

The authors acknowledge the funding from the TotalEnergies OneTech Solaize Research Center through a research partnership. This work was partly developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, and LA/P/0006/ 2020, financed by national funds through the FCT/MCTES (PIDDAC). G. Pérez-Sánchez acknowledges the national funds (OE), through FCT Fundação para a Ciência e a Tecnologia, I.P., in the scope of the framework contract foreseen in numbers 4, 5, and 6 of Article 23 of the Decree-Law 57/2016, August 29th, changed by Law 57/2017, July 19th.

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