AI Article Synopsis
- The study used molecular dynamics simulations to explore how hydronium and hydroxide ions behave at different interfaces involving water, such as water/alkane and water/vapor.
- Hydronium ions show a strong preference for these interfaces, matching previous spectroscopic findings, while hydroxide ions accumulate notably only at the water/rigid wall interface.
- These simulation results contradict some experimental interpretations regarding pH measurements but align with observations from surface-sensitive spectroscopy techniques.
Article Abstract
The behavior of hydronium and hydroxide ions at the water/alkane, water/vapor, and water/rigid wall interfaces was investigated by means of molecular dynamics simulations. All these interfaces exhibit a strong affinity for hydronium, which is in agreement with spectroscopic and low pH zeta-potential measurements. Except for the water/rigid wall interface, which strongly structures water and weakly attracts OH(-), none of the other investigated interfaces shows an appreciable accumulation of hydroxide. This computational result is at odds with the interpretation of higher pH zeta-potential and titration experiments, however, it is supported by surface selective spectroscopies of the surface of water and hydroxide solutions.
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| http://dx.doi.org/10.1039/b806432f | DOI Listing |
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