Journal article
First-principles prediction of surface wetting
CHEC Research Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark1
Department of Chemical and Biochemical Engineering, Technical University of Denmark2
Technical University of Denmark3
University of Copenhagen4
PROSYS - Process and Systems Engineering Centre, Department of Chemical and Biochemical Engineering, Technical University of Denmark5
Neutrons and X-rays for Materials Physics, Department of Physics, Technical University of Denmark6
Department of Physics, Technical University of Denmark7
We have developed a method for predicting solid-liquid interfacial tension based on density functional theory and the implicit solvent model COSMO-RS. Our model takes into account the solvation contributions and can be used to predict wetting behavior for a solid surface in contact with two liquids.
We benchmarked our model against measurements of contact angle from water-in-oil on silica wafers and a range of self assembled monolayers (SAMs) with different composition, ranging from oil-wet to water-wet. By explicitly including deprotonation for the silica surfaces and carboxylic acid self-assembled monolayers, very good agreement was obtained with experimental data for all surfaces.
Solid-liquid interfacial tension cannot be measured directly, making predictions such as from our model all the more important.
| Language: | English |
|---|---|
| Publisher: | American Chemical Society |
| Year: | 2020 |
| Pages: | 12451-12459 |
| ISSN: | 15205827 and 07437463 |
| Types: | Journal article |
| DOI: | 10.1021/acs.langmuir.0c01241 |
| ORCIDs: | 0000-0002-2184-3360 , Andersson, M. P. , 0000-0001-7279-1292 and Stipp, Susan L. S. |
