ArticleThe Journal of chemical physics2013
Hydration structure of salt solutions from ab initio molecular dynamics.
Article in The Journal of chemical physics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Ion-pair cooperativity in common neutral salts promotes methanolysis of ester-containing plastics.Chemical science · 2026Article
- Disappearance of Electro-Freezing in Salt Solutions Beyond a Critical Ion Concentration: Salt-Type Independence.ACS omega · 2026Article
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- Anomalous Water Fluorescence Induced by Solutes.The journal of physical chemistry letters · 2025Article
- The fellowship of the Grignard: 21st century computational tools for hundred-year-old chemistry.Chemical science · 2025Review
- Effect of Ion Size on Pressure-Induced Infiltration of a Zeolite-Based Nanofluidic System.Molecules (Basel, Switzerland) · 2023Article
- Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment.ACS applied materials & interfaces · 2022Article
- Influence of effective polarization on ion and water interactions within a biomimetic nanopore.Biophysical journal · 2022Article
- Understanding the electric and nonelectric field components of the cation effect on the electrochemical CO reduction reaction.Science advances · 2020Article
- Induced Polarization in Molecular Dynamics Simulations of the 5-HTJournal of the American Chemical Society · 2020Article
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- Harnessing Noncovalent Interactions in Dual-Catalytic Enantioselective Heck-Matsuda Arylation.Journal of the American Chemical Society · 2019Article
- Hydrated Sodium Ion Clusters [NaFrontiers in chemistry · 2019Article
- Why Are Saccharides Dehydrated in the Presence of Electrolytes? Insights from Molecular Modeling and Thermodynamic Measurements.ACS central science · 2018Article
- Force Field Parametrization of Metal Ions from Statistical Learning Techniques.Journal of chemical theory and computation · 2018Article
- Pore size matters for potassium channel conductance.The Journal of general physiology · 2016Review
- Effective pore size and radius of capture for K(+) ions in K-channels.Scientific reports · 2016Article
- Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching.The Journal of chemical physics · 2015Article
- QM/MM calculations with deMon2k.Molecules (Basel, Switzerland) · 2015Review
- Pore waters regulate ion permeation in a calcium release-activated calcium channel.Proceedings of the National Academy of Sciences of the United States of America · 2013Article
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3 authors.
Funding
Abstract
The solvation structures of Na(+), K(+), and Cl(-) ions in aqueous solution have been investigated using density functional theory (DFT) based Car-Parrinello (CP) molecular dynamics (MD) simulations. CPMD trajectories were collected for systems containing three NaCl or KCl ion pairs solvated by 122 water molecules using three different but commonly employed density functionals (BLYP, HCTH, and PBE) with electron correlation treated at the level of the generalized gradient approximation (GGA). The effect of including dispersion forces was analyzed through the use of an empirical correction to the DFT-GGA scheme. Special attention was paid to the hydration characteristics, especially the structural properties of the first solvation shell of the ions, which was investigated through ion-water radial distribution functions, coordination numbers, and angular distribution functions. There are significant differences between the present results obtained from CPMD simulations and those provided by classical MD based on either the CHARMM force field or a polarizable model. Overall, the computed structural properties are in fair agreement with the available experimental results. In particular, the observed coordination numbers 5.0-5.5, 6.0-6.4, and 6.0-6.5 for Na(+), K(+), and Cl(-), respectively, are consistent with X-ray and neutron scattering studies but differ somewhat from some of the many other recent computational studies of these important systems. Possible reasons for the differences are discussed.
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