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Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS

Andersson, M.P. ; Eckert, F. ; Reinisch, J. ; Klamt, A.


As a contribution to the 9th Industrial Fluid Property Simulation Challenge on predicting interfacial tension between water and a set of non-polar oils at temperatures up to 170 degrees C we have used our first principles based model, which is based on density functional theory and uses COSMO-RS implicit solvent model thermodynamics. Our calculations predict that the oil-water interfacial tension ...


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