Journal ArticleDOI
Self-diffusion and viscosity in electrolyte solutions.
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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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Metal Ion Modeling Using Classical Mechanics
Pengfei Li,Kenneth M. Merz +1 more
TL;DR: This Review focuses on classical metal ion modeling based on unpolarized models (including the nonbonded, bonded, cationic dummy atom, and combined models), polarizable models, and valence bond-based models.
Journal ArticleDOI
Mechanisms of Acceleration and Retardation of Water Dynamics by Ions
TL;DR: The picture, which is demonstrated to be robust vis-a-vis a change in the force-field, reconciles the seemingly contradictory experimental results obtained by ultrafast infrared and NMR spectroscopies and suggests that there are no long-ranged cooperative ion effects on the dynamics of individual water molecules in dilute solutions.
Journal ArticleDOI
Anomalous water diffusion in salt solutions.
TL;DR: It is shown that water in the ab initio molecular dynamics simulations is characterized by dynamic heterogeneity, which turns out to be critical in reproducing the experimental trends, which is required to reproduce the experimentally observed water diffusion trends.
Journal ArticleDOI
A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
TL;DR: The use of scaled charges, which could be regarded as an effective and simple way of accounting for polarization (at least to a certain extend), improves the overall description of ionic systems in water, but will not adequately describe neither the solid nor the melt.
Journal ArticleDOI
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
TL;DR: Two empirical simple rules have been obtained to have a rough estimate of the solubility of a certain model, by analyzing the ionic pairs formation as a function of molality and/or by calculating the difference between the NaCl solid chemical potential and the standard chemical potential of the salt in solution.
References
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Journal ArticleDOI
Appearance of a Fractional Stokes-Einstein Relation in Water and a Structural Interpretation of Its Onset
Limei Xu,Limei Xu,Francesco Mallamace,Zhenyu Yan,Francis W. Starr,Sergey V. Buldyrev,Sergey V. Buldyrev,H. Eugene Stanley +7 more
TL;DR: The Stokes-Einstein relation has long been regarded as one of the hallmarks of transport in liquids as mentioned in this paper, and it predicts that the self-diffusion constant of a liquid is proportional to (τ/T)−1, where τ is the structural relaxation time and T is the temperature.
Journal ArticleDOI
Rational design of ion force fields based on thermodynamic solvation properties.
TL;DR: The solvation free energy in conjunction with the solvation entropy is used to construct thermodynamically sound force fields for the alkali and halide ions for the simulation of ion-specific effects in aqueous environment and the ionic radius is reproduced with acceptable accuracy by this optimization strategy.
Journal ArticleDOI
Photoelectron spectra of the hydrated iodine anion from molecular dynamics simulations
Liem X. Dang,Bruce C. Garrett +1 more
TL;DR: In this paper, the vertical electron binding energies for the ionic clusters I−(H2O)n, (n=1-15) were derived based on the polarizable water model.
Journal ArticleDOI
Surface Tensions, Surface Potentials, and the Hofmeister Series of Electrolyte Solutions
TL;DR: A theory is presented which allows us to accurately calculate the surface tensions and the surface potentials of electrolyte solutions, both the ionic hydration and the polarizability, which quantitatively accounts for thesurface tensions of 10 sodium salts for which there is experimental data.
Journal ArticleDOI
A new coarse-grained model for water: the importance of electrostatic interactions.
Zhe Wu,Qiang Cui,Arun Yethiraj +2 more
TL;DR: This big multipole water (BMW) model represents a qualitative improvement over existing CG water models; for example, it reproduces the dipole potential in membrane-water interface when compared to experiment, with modest additional computational cost as compared to the popular MARTINI CG model.
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