LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

Direct Calculation of the Interfacial Free Energy between NaCl Crystal and Its Aqueous Solution at the Solubility Limit.

Photo from wikipedia

Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy (γ_{s}). Here, we provide the first direct… Click to show full 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 (γ_{s}). Here, we provide the first direct estimation of γ_{s} 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 γ_{s} of four different crystal planes, (100), (110), (111), and (112[over ¯]) with the saturated solution at normal conditions. We find high anisotropy between the different crystal orientations with values ranging from 100 to 150  mJ m^{-2}, and the average value of the distinct planes being γ[over ¯]_{s}=137(20)  mJ m^{-2}. This value for the coexistence interfacial free energy is in reasonable agreement with previous extrapolations from nucleation studies. Our Letter represents a milestone in the computational calculation of interfacial free energies between ionic crystals and aqueous solutions.

Keywords: solution; calculation interfacial; interfacial free; free energy

Journal Title: Physical review letters
Year Published: 2023

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.