ArticlePhysical chemistry chemical physics : PCCP2012
Role of spatial ionic distribution on the energetics of hydrophobic assembly and properties of the water/hydrophobe interface.
Article in Physical chemistry chemical physics : PCCP, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 12 citations in OpenAlex.
- 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
- Electrostatic contribution from solvent in modulating single-walled carbon nanotube association.The Journal of chemical physics · 2014Article
- Spherical monovalent ions at aqueous liquid-vapor interfaces: interfacial stability and induced interface fluctuations.The journal of physical chemistry. B · 2013Article
- Temperature dependence and energetics of single ions at the aqueous liquid-vapor interface.The journal of physical chemistry. B · 2013Article
- Free energetics of carbon nanotube association in pure and aqueous ionic solutions.The journal of physical chemistry. B · 2012Article
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3 authors at 1 institution in 1 country.
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Abstract
We present results from all-atom molecular dynamics simulations of large-scale hydrophobic plates solvated in NaCl and NaI salt solutions. As observed in studies of ions at the air-water interface, the density of iodide near the water-plate interface is significantly enhanced relative to chloride and in the bulk. This allows for the partial hydration of iodide while chloride remains more fully hydrated. In 1 M solutions, iodide directly pushes the hydrophobes together (contributing -2.51 kcal mol(-1)) to the PMF. Chloride, however, strengthens the water-induced contribution to the PMF by ~-2.84 kcal mol(-1). These observations are enhanced in 3 M solutions, consistent with the increased ion density in the vicinity of the hydrophobes. The different salt solutions influence changes in the critical hydrophobe separation distance and characteristic wetting/dewetting transitions. These differences are largely influenced by the ion-specific expulsion of iodide from bulk water. Results of this study are of general interest to the study of ions at interfaces and may lend insight to the mechanisms underlying the Hofmeister series.
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