Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit
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arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2022
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| _version_ | 1866913467901935616 |
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| author | Sanchez-Burgos, Ignacio Espinosa, Jorge R. |
| author_facet | Sanchez-Burgos, Ignacio Espinosa, Jorge R. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2208_08322 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit Sanchez-Burgos, Ignacio Espinosa, Jorge R. Soft Condensed Matter Chemical Physics 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. |
| title | Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit |
| topic | Soft Condensed Matter Chemical Physics |
| url | https://arxiv.org/abs/2208.08322 |