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Propensity of Formate, Acetate, Benzoate, and Phenolate for the Aqueous Solution/Vapor Interface: Surface Tension Measurements and Molecular Dynamics Simulations

Minofar, Babak ; Jungwirth, Pavel ; Das, Manash R. ; Kunz, Werner ; Maihiuddin, Sekh


The properties of aliph. and arom. carboxylates and phenolate-mimicking functional groups of humic acid are discussed with regard to their behavior in aq. solns. close to the surface. Both surface tension measurements and MD simulations confirm that Na formate behaves in accord with the classical theory of surfaces of electrolytes, whereas NaOAc and, much more pronounced, NaOBz and Na phenolate ...


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