ArticleThe Journal of chemical physics2014
Small molecule solvation changes due to the presence of salt are governed by the cost of solvent cavity formation and dispersion.
Article in The Journal of chemical physics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects.Chemical science · 2024Article
- Implicit Solvation Methods for Catalysis at Electrified Interfaces.Chemical reviews · 2022Review
- Systematic Parameterization of Ion-Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients.The journal of physical chemistry. B · 2022Article
- Anion-cation contrast of small molecule solvation in salt solutions.Physical chemistry chemical physics : PCCP · 2022Article
- Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures.Journal of computer-aided molecular design · 2022Article
- How Water's Properties Are Encoded in Its Molecular Structure and Energies.Chemical reviews · 2017Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
We are interested in the free energies of transferring nonpolar solutes into aqueous NaCl solutions with salt concentrations upwards of 2 M, the Hofmeister regime. We use the semi-explicit assembly (SEA) computational model to represent these electrolyte solutions. We find good agreement with experiments (Setschenow coefficients) on 43 nonpolar and polar solutes and with TIP3P explicit-solvent simulations. Besides being much faster than explicit solvent calculations, SEA is more accurate than the PB models we tested, successfully capturing even subtle salt effects in both the polar and nonpolar components of solvation. We find that the salt effects are mainly due to changes in the cost of forming nonpolar cavities in aqueous NaCl solutions, and not mainly due to solute-ion electrostatic interactions.
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