Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations

29 February 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Much is known about the effect of surfactants on the heterogeneity of liquid-liquid interfaces, but interfacial properties are sensitive to temperature. The relationship between temperature, surfactant adsorption, and interface structure has not yet been a major research topic. In this work, the effect of temperature on the interfacial structure of the tri-n-butyl phosphate saturated water/octane was investigated through molecular dynamics simulations. We compared the differences in interfacial tension curves of water/organic systems with and without surfactants at different temperatures, focusing on the effects of temperature on surfactant adsorption, interfacial stability, hydrogen bond network, and water extraction. We found the temperature dependence of interfacial protrusion formation and provided a molecular-level understanding of how protrusions promote subsequent water extraction processes.

Keywords

Temperature effect
Molecular dynamics simulation
Liquid-Liquid interface

Supplementary materials

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Support Information for: Effect of Temperature on Surfactant Adsorption at the Liquid-Liquid Interface: Insights from Molecular Dynamics Simulations
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Support information including simulation details, interfacial tension curves, interfacial thickness, Water molecular survival probability and residence time, and statistics on the number of extracted/interfacial water molecules.
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