First-Principles Prediction of Surface Wetting

• Published in: Langmuir Vol. 36; no. 42; pp. 12451 - 12459
• Main Authors: Andersson, M. P, Hassenkam, T, Matthiesen, J, Nikolajsen, L. V, Okhrimenko, D. V, Dobberschütz, S, Stipp, S. L. S
• Format: Journal Article
• Language: English
• Published: American Chemical Society 27.10.2020

We have developed a method for predicting the solvation contribution to solid–liquid interfacial tension (IFT) based on density functional theory and the implicit solvent model COSMO-RS. Our method can be used to predict wetting behavior for a solid surface in contact with two liquids. We benchmarke...