Solvation of Nonionic Poly(Ethylene Oxide) Surfactant Brij 35 in Organic and Aqueous-Organic Solvents

TL;DR

This study combines experimental SWAXS, molecular dynamics simulations, and theoretical modeling to analyze the detailed solvation and hydration structures of nonionic surfactant Brij 35 in organic and mixed solvents, advancing colloidal system research.

Contribution

It introduces the first application of the complemented-system approach to surfactant systems, integrating experimental and computational data for detailed structural insights.

Findings

Confirmed solvated Brij 35 monomers in organic media

Revealed preferential hydration and structural features

Explained the effect of solvent hydrophobicity on hydration

Abstract

Hypothesis: By combining the experimental small- and wide-angle x-ray scattering (SWAXS) method with molecular dynamics simulations and the theoretical 'complemented-system approach' it is possible to obtain detailed information about the intra- and inter-molecular structure and dynamics of the solvation and hydration of the surfactant in organic and mixed solvents, e.g., of the nonionic surfactant Brij 35 (C12E23) in alcohols and aqueous alcohol-rich ternary systems. This first application of the complemented-system approach to the surfactant system will promote the use of this powerful methodology that is based on experimental and calculated SWAXS data in studies of colloidal systems. By applying high-performance computing systems, such an approach is readily available for studies in the colloidal domain. Experiments: SWAXS experiments and MD simulations were performed for binary Brij 35/alcohol and ternary Brij 35/water/alcohol systems with ethanol, n-butanol and n-hexanol as the organic solvent component at 25 {\deg}C. Findings: We confirmed the presence of solvated Brij 35 monomers in the studied organic media, revealed their preferential hydration and discussed their structural and dynamic features at the intra- and inter-molecular levels. Anisotropic effective surfactant molecular conformations were found. The influence of the hydrophobicity of the organic solvent on the hydration phenomena of surfactant molecules was explained.