ArticleThe journal of physical chemistry. B2013
Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface.
Article in The journal of physical chemistry. B, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.Chemical science · 2020Article
- Drude Polarizable Force Field Parametrization of Carboxylate andJournal of chemical theory and computation · 2019Article
- Force Fields for Small Molecules.Methods in molecular biology (Clifton, N.J.) · 2019Article
- An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.Chemical reviews · 2016Review
- Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.Journal of computational chemistry · 2015Article
- Protein denaturants at aqueous-hydrophobic interfaces: self-consistent correlation between induced interfacial fluctuations and denaturant stability at the interface.The journal of physical chemistry. B · 2015Article
- Association of alkanes with the aqueous liquid-vapor interface: a reference system for interpreting hydrophobicity generally through interfacial fluctuations.Physical chemistry chemical physics : PCCP · 2014Article
- Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model.The journal of physical chemistry letters · 2014Review
- Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Ion-specific induced fluctuations and free energetics of aqueous protein hydrophobic interfaces: toward connecting to specific-ion behaviors at aqueous liquid-vapor interfaces.The journal of physical chemistry. B · 2014Article
- Liquid-vapor interfacial properties of aqueous solutions of guanidinium and methyl guanidinium chloride: influence of molecular orientation on interface fluctuations.The journal of physical chemistry. B · 2013Article
- Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations.The journal of physical chemistry. B · 2013Article
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2 authors.
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Abstract
We investigate temperature-dependence of free energetics with two single halide anions, I(-) and Cl(-), crossing the aqueous liquid-vapor interface through molecular dynamics simulations. The result shows that I(-) has a modest surface stability of 0.5 kcal/mol at 300 K and the stability decreases as the temperature increases, indicating the surface adsorption process for the anion is entropically disfavored. In contrast, Cl(-) shows no such surface state at all temperatures. Decomposition of free energetics reveals that water-water interactions provide a favorable enthalpic contribution, while the desolvation of ion induces an increase in free energy. Calculations of surface fluctuations demonstrate that I(-) generates significantly greater interfacial fluctuations compared to Cl(-). The fluctuation is attributed to the malleability of the solvation shells, which allows for more long-ranged perturbations and solvent density redistribution induced by I(-) as the anion approaches the liquid-vapor interface. The increase in temperature of the solvent enhances the inherent thermally excited fluctuations and consequently reduces the relative contribution from anion to surface fluctuations, which is consistent with the decrease in surface stability of I(-). Our results indicate a strong correlation with induced interfacial fluctuations and anion surface stability; moreover, resulting temperature dependent behavior of induced fluctuations suggests the possibility of a critical level of induced fluctuations associated with surface stability.
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