Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling
Abstract
The importance of single-ion hydration thermodynamic properties for understanding the driving forces of aqueous electrolyte processes, along with the impossibility of their direct experimental measurement, have prompted a large number of experimental, theoretical, and computational studies aimed at separating the cation and anion contributions. Here we provide an overview of historical approaches based on extrathermodynamic assumptions and more recent computational studies of single-ion hydration in order to evaluate the approximations involved in these methods, quantify their accuracy, reliability, and limitations in the light of the latest developments. Finally, we also offer new insights into the factors that influence the accuracy of ion–water interaction models and our views on possible ways to fill this substantial knowledge gap in aqueous physical chemistry.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Joint Inst. for Computational Sciences
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1324046
- Alternate Identifier(s):
- OSTI ID: 1396423
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Fluid Phase Equilibria
- Additional Journal Information:
- Journal Volume: 407; Journal Issue: C; Journal ID: ISSN 0378-3812
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Single-ion hydration; Molecular modeling; Extrathermodynamic assumption; Cluster ion; Surface potential
Citation Formats
Vlcek, Lukas, and Chialvo, Ariel A. Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling. United States: N. p., 2016.
Web. doi:10.1016/j.fluid.2015.05.048.
Vlcek, Lukas, & Chialvo, Ariel A. Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling. United States. https://doi.org/10.1016/j.fluid.2015.05.048
Vlcek, Lukas, and Chialvo, Ariel A. Sun .
"Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling". United States. https://doi.org/10.1016/j.fluid.2015.05.048. https://www.osti.gov/servlets/purl/1324046.
@article{osti_1324046,
title = {Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling},
author = {Vlcek, Lukas and Chialvo, Ariel A.},
abstractNote = {The importance of single-ion hydration thermodynamic properties for understanding the driving forces of aqueous electrolyte processes, along with the impossibility of their direct experimental measurement, have prompted a large number of experimental, theoretical, and computational studies aimed at separating the cation and anion contributions. Here we provide an overview of historical approaches based on extrathermodynamic assumptions and more recent computational studies of single-ion hydration in order to evaluate the approximations involved in these methods, quantify their accuracy, reliability, and limitations in the light of the latest developments. Finally, we also offer new insights into the factors that influence the accuracy of ion–water interaction models and our views on possible ways to fill this substantial knowledge gap in aqueous physical chemistry.},
doi = {10.1016/j.fluid.2015.05.048},
journal = {Fluid Phase Equilibria},
number = C,
volume = 407,
place = {United States},
year = {Sun Jan 03 00:00:00 EST 2016},
month = {Sun Jan 03 00:00:00 EST 2016}
}
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Works referencing / citing this record:
Large‐Sized Ammonia Clusters and Solvation Energies of the Proton in Ammonia
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Solvation energies of the proton in ammonia explicitly versus temperature
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Rigorous force field optimization principles based on statistical distance minimization
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Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
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A potential model for sodium chloride solutions based on the TIP4P/2005 water model
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Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
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