Journal ArticleDOI
Self-diffusion and viscosity in electrolyte solutions.
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TLDR
Simulations and experiment results suggest that many popular water models do not accurately describe the dynamic nature of the hydrogen bond network of water at room temperature.Abstract:
The effect of salt on the dynamics of water molecules follows the Hofmeister series. For some “structure-making” salts, the self-diffusion coefficient of the water molecules, D, decreases with increasing salt concentration. For other “structure-breaking” salts, D increases with increasing salt concentration. In this work, the concentration and temperature dependence of the self-diffusion of water in electrolyte solutions is studied using molecular dynamics simulations and pulsed-field-gradient NMR experiments; temperature-dependent viscosities are also independently measured. Simulations of rigid, nonpolarizable models at room temperature show that none of the many models tested can reproduce the experimentally observed trend for the concentration dependence of D; that is, the models predict that D decreases with increasing salt concentration for both structure-breaking and structure-making salts. Predictions of polarizable models are not in agreement with experiment either. These results suggest that man...read more
Citations
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Journal ArticleDOI
Low-frequency dynamics of aqueous alkali chloride solutions as probed by terahertz spectroscopy
Zachary R. Kann,James L. Skinner +1 more
TL;DR: Decomposition of the calculated terahertz spectra is used to gain a deeper understanding of the physical phenomena underlying the spectra and the connection to, for instance, the vibrational density of states for the ions.
Journal ArticleDOI
Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling.
TL;DR: The results suggest that the molecular modeling of aqueous electrolytes at interfaces would benefit from using long-range solvers for dispersion forces and from using ECCR models, where the charge rescaling factor should be chosen to correct long- range electrostatic interactions.
Journal ArticleDOI
Water Diffusion Proceeds via a Hydrogen-Bond Jump Exchange Mechanism.
TL;DR: In this article , a unified framework was proposed to understand the coupling between translational, rotational, and hydrogen-bond dynamics in liquid water, and it explains why these different dynamics do not necessarily exhibit identical temperature dependences although they all result from the same hydrogenbond exchange events.
Journal ArticleDOI
Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility.
TL;DR: The parametrization approach is employed to develop a complex and accurate polarizable molecular model for the NaCl electrolyte by parametrizing the ion-ion interactions and results confirm the superiority of the refined FF in comparison with the existing state-of-the-art FFs to accurately predict a wide range of system properties in different NaCl phases.
Journal ArticleDOI
Freezing point depression of salt aqueous solutions using the Madrid-2019 model.
TL;DR: In this paper , the Madrid-2019 force field was used to reproduce the thermodynamic and dynamic behavior of salt aqueous solutions, including the solution densities, viscosities, and the diffusion of water.
References
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