Phase Behavior of Alkyl Ethoxylate Surfactants in a Dissipative Particle Dynamics Model

• Published in: The journal of physical chemistry. B Vol. 127; no. 7; pp. 1674 - 1687
• Main Authors: Anderson, Richard L., Gunn, David S. D., Taddese, Tseden, Lavagnini, Ennio, Warren, Patrick B., Bray, David J.
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 23.02.2023
• Subjects: B: Soft Matter, Fluid Interfaces, Colloids, Polymers, and Glassy Materials
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/acs.jpcb.2c08834

We present a dissipative particle dynamics (DPD) model capable of capturing the liquid state phase behavior of nonionic surfactants from the alkyl ethoxylate (C n E m ) family. The model is based upon our recent work [Anderson et al. J. Chem. Phys. 2017, 147, 094503] but adopts tighter control of the molecular structure by setting the bond angles with guidance from molecular dynamics simulations. Changes to the geometry of the surfactants were shown to have little effect on the predicted micelle properties of sampled surfactants, or the water–octanol partition coefficients of small molecules, when compared to the original work. With these modifications the model is capable of reproducing the binary water–surfactant phase behavior of nine surfactants (C8E4, C8E5, C8E6, C10E4, C10E6, C10E8, C12E6, C12E8, and C12E12) with a good degree of accuracy.