Andersson, M. P. and Bennetzen, M. V. and Klamt, A. and Stipp, S. L. S. (2014) First-Principles Prediction of Liquid/Liquid Interfacial Tension. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10 (8). pp. 3401-3408. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | COSMO-RS; MOLECULAR-DYNAMICS; BASIS-SETS; WATER; MIXTURES; ENERGY; DRUG; APPROXIMATION; HYDROCARBONS; EQUILIBRIA; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 04 Sep 2019 11:31 |
| Last Modified: | 04 Sep 2019 11:31 |
| URI: | https://pred.uni-regensburg.de/id/eprint/9805 |
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