title: First-Principles Prediction of Liquid/Liquid Interfacial Tension.
abstract: The interfacial tension between two liquids is the free energy per unit surface area required to create that interface. Interfacial tension is a determining factor for two-phase liquid behavior in a wide variety of systems ranging from water flooding in oil recovery processes and remediation of groundwater aquifers contaminated by chlorinated solvents to drug delivery and a host of industrial processes. Here, we present a model for predicting interfacial tension from first principles using density functional theory calculations. Our model requires no experimental input and is applicable to liquid/liquid systems of arbitrary compositions. The consistency of the predictions with experimental data is significant for binary, ternary, and multicomponent water/organic compound systems, which offers confidence in using the model to predict behavior where no data exists. The method is fast and can be used as a screening technique as well as to extend experimental data into conditions where measurements are technically too difficult, time consuming, or impossible.
authors.affiliation: Nano-Science Center, Department of Chemistry, University of Copenhagen , Universitetsparken 5, Copenhagen Ø DK-2100, Denmark.
authors.forename: M P
authors.initials: MP
authors.lastname: Andersson
authors.affiliation: Maersk Oil Research and Technology Centre , Doha, Qatar.
authors.forename: M V
authors.initials: MV
authors.lastname: Bennetzen
authors.affiliation: COSMOlogic GmbH&CoKG , Imbacher Weg 46, D-51379 Leverkusen, Germany.|Institute of Physical and Theoretical Chemistry, Universität Regensburg , 93053 Regensburg, Germany.
authors.forename: A
authors.initials: A
authors.lastname: Klamt
authors.affiliation: Nano-Science Center, Department of Chemistry, University of Copenhagen , Universitetsparken 5, Copenhagen Ø DK-2100, Denmark.
authors.forename: S L S
authors.initials: SL
authors.lastname: Stipp