ArticleCommunications chemistry2022
Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution.
Article in Communications chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 30 citations in OpenAlex.
- Mechanistic Insights Into Metal Binding in the Aggregation Pathway of an Immunoglobulin Light Chain Protein.Chembiochem : a European journal of chemical biology · 2026Article
- Giant mobility of surface-trapped ionic charges following liquid tribocharging.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Nonequilibrium Wet-Dry Cycling Acts as a Catalyst for Chemical Reactions.The journal of physical chemistry. B · 2024Article
- Multiscale Modeling of Aqueous Electric Double Layers.Chemical reviews · 2024Review
- Molecular Dynamics Simulation Prediction of the Partitioning Constants (Environmental science & technology · 2023Article
- Molecular dynamics simulation on surface modification of quantum scaled CuO nano-clusters to support their experimental studies.Scientific reports · 2022Article
- Polarization-Dependent Heterodyne-Detected Sum-Frequency Generation Spectroscopy as a Tool to Explore Surface Molecular Orientation and Ångström-Scale Depth Profiling.The journal of physical chemistry. B · 2022Review
Corrections and comments
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Authors and funding
3 authors at 3 institutions in 3 countries.
Funding
Abstract
Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics simulations. As chloride permeates the interface, a water finger forms and breaks at a chloride separation of ≈ 2.8 nm from the Gibbs dividing surface. For larger separations from the interface, about 7 water molecules are estimated to stay bound to chloride in saturated water vapor, as corroborated by continuum dielectrics and statistical mechanics models. This ion hydration significantly reduces the free-energy barrier for evaporation. The effective chloride diffusivity in the transition state is found to be about 6 times higher than in bulk, which reflects the highly mobile hydration dynamics as the water finger breaks. Both effects significantly increase the chloride evaporation flux from the quiescent interface of an electrolyte solution, which is predicted from reaction kinetic theory.
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Registered trials
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