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Updated: Mar 29, 2026
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Accurate Determination of the Equilibrium Surface Tension Values with Area Perturbation Tests
Published on: August 30, 2019
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First-Principles Prediction of Liquid/Liquid Interfacial Tension
M P Andersson1, M V Bennetzen2, A Klamt3,4
1Nano-Science Center, Department of Chemistry, University of Copenhagen , Universitetsparken 5, Copenhagen Ø DK-2100, Denmark.
Journal of Chemical Theory and Computation
|November 21, 2015
Summary
We developed a new model to predict interfacial tension between liquids using density functional theory. This model requires no experimental data and accurately predicts behavior in various liquid systems.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Materials Science
Background:
- Interfacial tension governs two-phase liquid behavior in diverse applications.
- Accurate prediction of interfacial tension is crucial for processes like oil recovery, groundwater remediation, and drug delivery.
Purpose of the Study:
- To present a novel, first-principles model for predicting interfacial tension.
- To develop a model applicable to liquid/liquid systems of arbitrary compositions without experimental input.
Main Methods:
- Utilized density functional theory (DFT) calculations.
- Developed a predictive model based on first principles.
Main Results:
- The model demonstrates significant consistency with experimental data for binary, ternary, and multicomponent water/organic systems.
- Predictions are reliable even for systems lacking experimental data.
Conclusions:
- The developed model offers a fast and reliable method for predicting interfacial tension.
- This approach can serve as a screening technique and extend experimental data to challenging conditions.
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