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arXiv · 2208.08322

Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit

Ignacio Sanchez-Burgos·Jorge R. Espinosa
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Abstract

Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy. Here, we provide the first direct estimation of this magnitude for several NaCl crystallographic planes by means of the Mold Integration technique, a highly efficient computational method to evaluate interfacial free energies with anisotropic crystal resolution. Making use of the JC-SPC/E model, one of the most benchmarked force fields for NaCl/water solutions, we measure the interfacial free energy of four different planes, (100), (110), (111), and (11-2) with the saturated solution at normal conditions. We find high anisotropy between the different crystal orientations with values ranging from 100 to 150 mJ/m2 and the average value of the distinct planes being 137(20) mJ/m2. This value for the coexistence interfacial free energy is in reasonable agreement with previous extrapolations from nucleation studies. Our work represents a milestone in the computational calculation of interfacial free energies between ionic crystals and aqueous solutions.

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Ignacio Sanchez-Burgos, Jorge R. Espinosa. 2023-01-31. Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit. https://doi.org/10.1103/physrevlett.130.118001

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