On the Origin of Amphiphilic Interfaces

17 January 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Solid/water interfaces are classified based on macroscopic textbook definitions of hydrophobicity and hydrophilicity. However, at the molecular level, increasing evidence reveals that whether an aqueous interface is hydrophobic or hydrophilic is not a binary question. Outlier interfaces that exhibit both hydrophilic and hydrophobic characteristics keep being dug out at a growing rate. These interfaces are strikingly diverse, ranging from metals to oxides, from conductors to insulators. We show that, despite their diversity, they can be united within a single family of systems with well-identified physical-chemical properties. In analogy to amphiphilic solutes, we name this family "amphiphilic interfaces”. Amphiphilic interfaces possess remarkable wetting and solvation properties, with exciting potential applications in heterogeneous catalysis, geochemistry, nanofluidics, and electrochemistry. To unravel the origin of their atypical behavior, we trace the domain of amphiphilic interfaces as a function of relevant surface properties through extensive molecular dynamics simulations. Our findings elucidate why amphiphilic behavior arises across such a broad spectrum of surfaces, providing a unified framework to rationalize — and in the future control — the many intriguing properties that we keep discovering for these unique systems.

Keywords

Hydrophobicity
Aqueous interfaces
Molecular Dynamics
Solvation

Supplementary materials

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Additional methodological details regarding the simulations performed for systems contain- ing Au (111) and the three types of silica are provided. Additional analytical details are also included, examining the effects of metallicity and surface topology on the systems studied.
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