Add time:09/05/2019         Source:sciencedirect.com

In this work, the potential of COSMO-RS for direct prediction of surface tension through a desolvation-based model is explored. It is shown that for most investigated molecules, the model gives reasonable approximation of the surface tension values without any empirical fitting (average absolute error of 4.6 mN/m). Surface tension is overestimated by this simple approach for a few molecules with strong hydrogen bonding association (like water or ethanol). This suggests that these molecules show preferential orientation at the interface, analogously to surfactants.

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