NDLI: Temperature Dependence and Energetics of Single Ions at the Aqueous Liquid-Vapor Interface

Content Provider	PubMed Central
Author	Ou, Shuching Patel, Sandeep
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.
Related Links	http://dx.doi.org/10.1021/jp401243m
Ending Page	6523
Page Count	12
Starting Page	6512
File Format	PDF
ISSN	15206106
e-ISSN	15205207
Journal	The journal of physical chemistry. B
Issue Number	21
Volume Number	117
Language	English
Publisher Date	2013-05-30
Access Restriction	Open
Subject Keyword	Physical and Theoretical Chemistry Materials Chemistry Surfaces, Coatings and Films Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Surfaces, Coatings and Films Materials Chemistry Medicine Physical and Theoretical Chemistry

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