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
Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view
Qiang Zhang,Zhijun Pan,Lu Zhang,Ruiting Zhang,Zhe-Ning Chen,Tan Jin,Tianmin Wu,Xian Chen,Wei Zhuang +8 more
TL;DR: In this article, the authors outline recent progresses in the theoretical modeling of water dynamics around the ions and ionic moieties and related vibrational spectroscopy, especially on the femtosecond infrared related single molecular water reorientation and the low-frequency vibrational spectrum related collective water dynamics.
Journal ArticleDOI
Identifying Water–Anion Correlated Motion in Aqueous Solutions through Van Hove Functions
Yuya Shinohara,Ray A. Matsumoto,Matthew Thompson,Chae Woo Ryu,Wojciech Dmowski,Takuya Iwashita,Daisuke Ishikawa,Alfred Q. R. Baron,Peter T. Cummings,Takeshi Egami,Takeshi Egami +10 more
TL;DR: The real-space observations of the molecular/ionic-correlated dynamics of aqueous salt solutions using the Van Hove functions obtained by high-resolution X-ray scattering measurement and molecular dynamics simulation are reported.
Journal ArticleDOI
Water evaporation from solute-containing aerosol droplets: Effects of internal concentration and diffusivity profiles and onset of crust formation
Majid Rezaei,Roland R. Netz +1 more
TL;DR: In this paper, the authors derived analytical and semi-analytical solutions of the coupled heat and mass diffusion equations within a spherical droplet and in the ambient vapor phase that describe the evaporation process of aqueous free droplets containing nonvolatile solutes.
Journal ArticleDOI
Multipole moments of water molecules and the aqueous solvation of monovalent ions
TL;DR: In this article, a single-site multipole (SSMP) non-polarizable model of water, which uses multipoles from a quantum mechanical calculation, has been shown to capture features of the average electrostatic potential that other models lack.
Journal ArticleDOI
Molecular modeling of aqueous electrolytes at interfaces: effects of long-range dispersion forces and of ionic charge rescaling
TL;DR: In this article, the impact of the truncated Lennard-Jones potential truncation on the surface tension of a sodium chloride aqueous solution was explored, and it was shown that an ionic charge rescaling factor chosen to correct long-range electrostatic interactions in bulk also describes accurately image charge repulsion at the liquid-vapor interface.
References
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Journal ArticleDOI
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