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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...

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Orthogonal fractal growth of CsI domains forming a ladder-like structure

TL;DR: In this paper, a ladder-like fractal structure formed by spincoating of a thin layer consisting of cesium iodine is reported, which is made of mm-size domains, each comprising of a highly correlated, perpendicularly interconnected network of CsI lines.
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Examining the Hofmeister Series through Activation Energies: Water Diffusion in Aqueous Alkali-Halide Solutions.

TL;DR: In this article, the authors investigate the Hofmeister series in ∼1 M sodium-halide solutions using molecular dynamics simulations to calculate the effect of the identity and proximity of the halide anion on both the water diffusion coefficient and its activation energy.
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Polarizable Force Fields for Accurate Molecular Simulations of Aqueous Solutions of Electrolytes, Crystalline Salts, and Solubility: Li+, Na+, K+, Rb+, F-, Cl-, Br-, I-

TL;DR: In this article , the authors develop and study microscopic models, force fields, for molecular simulations of alkali-halide electrolyte aqueous solutions, their crystals, and phase equilibria.
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Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase

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References
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Journal ArticleDOI

Comparison of simple potential functions for simulating liquid water

TL;DR: In this article, the authors compared the Bernal Fowler (BF), SPC, ST2, TIPS2, TIP3P, and TIP4P potential functions for liquid water in the NPT ensemble at 25°C and 1 atm.
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Molecular dynamics with coupling to an external bath.

TL;DR: In this paper, a method is described to realize coupling to an external bath with constant temperature or pressure with adjustable time constants for the coupling, which can be easily extendable to other variables and to gradients, and can be applied also to polyatomic molecules involving internal constraints.
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Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
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A smooth particle mesh Ewald method

TL;DR: It is demonstrated that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N), which is comparable to that of a simple truncation method of 10 A or less.
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