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Updated: May 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Framework for Speciation-Gated Mass Transfer at Liquid-Liquid Interfaces.

Mohammed K Al-Sakkaf1,2, Martin P Andersson2, Theis I Sølling2

  • 1Department of Chemical Engineering, KFUPM, Dhahran 31216, KSA.

Journal of the American Chemical Society
|May 13, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new framework to predict ionizable surfactant behavior at oil/water interfaces. This approach links acid-base chemistry to mass transfer, enabling precise control over interfacial dynamics for applications like emulsification.

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Area of Science:

  • Physical Chemistry
  • Colloid and Surface Science
  • Chemical Engineering

Background:

  • Ionizable surfactants are crucial for emulsification and liquid-liquid extraction.
  • Current models fail to integrate acid-base chemistry with interfacial adsorption.
  • Predictive control of surfactant behavior at oil/water interfaces remains a significant challenge.

Purpose of the Study:

  • To establish a predictive framework for interfacial phenomena governed by speciation-gated mass transfer.
  • To demonstrate the influence of acid-base equilibrium on surfactant availability and interfacial dynamics.
  • To provide a thermodynamically guided approach for designing responsive liquid-liquid interfaces.

Main Methods:

  • Dynamic interfacial tension measurements across a homologous series of linear carboxylic acids (C5-C16).
  • Resolved kinetic analysis coupled with a phase-resolved speciation/partitioning model.
  • Integration of partitioning (log P) and dissociation (pKa) parameters to model interfacial tension and pH dynamics.

Main Results:

  • Identified two kinetic regimes: monotonic relaxation for long-chain acids and nonmonotonic behavior for short-chain acids.
  • Demonstrated that interfacial flux is gated by acid-base equilibrium and mass transfer.
  • Validated predictions across varying concentrations, pHs, chain lengths, and with weak bases like decylamine.

Conclusions:

  • The developed framework accurately predicts time-dependent interfacial tension and pH switching gates.
  • Explicitly coupling partitioning and dissociation parameters offers a predictive basis for surfactant design.
  • This approach transitions interface design from empirical methods to a thermodynamically guided strategy, using pH and molecular structure as key levers.