(538f) Development of a Coarse-Grained Polyoxyethelyne Glycol Non-Ionic Surfactant Model Using the SAFT-? Mie Force-Field for Molecular-Dynamics Simulations
AIChE Annual Meeting
2021
2021 Annual Meeting
Engineering Sciences and Fundamentals
Fundamentals and Simulations of Interfacial Phenomena -Virtual
Wednesday, November 17, 2021 - 5:30pm to 5:45pm
Utilizing the POE surfactant model, C10E4 is simulated within aqueous systems of varying concentration exhibiting a micellar region, transitioning from spherical to rodlike at low to mid concentration ranges At higher concentrations the model predict the hexagonal, the lamellar and inverse micelle regions, with no additional parameters. Studies of the structures formed are conducted and compared to the corresponding experimental data; showing excellent agreement to the predicted structures from established phase diagrams5 including reproduction of the lamellar phase and further replicating the micelle concentration dependence predicted from experiment. This is investigated through a quantitative analysis of micelle/lamellar size, shape and structure, from calculation of parameters such as aggregation number NA, relative shape anisotropy κ2 and bilayer thickness. Further studies are then performed of varying alkyl Ciand ethoxy Ej lengths, and surfactant system characteristics are extracted including te critical micelle concentration.