Journal ArticleDOI
Self-diffusion and viscosity in electrolyte solutions.
Reads0
Chats0
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
More filters
Journal ArticleDOI
Effectively reducing reagent concentrations for electrochemical reactions in aqueous solutions using plasmon-activated water
TL;DR: In this paper, plasmon-activated water (PAW) with reduced hydrogen-bonded (HB) structure instead of conventional deionized (DI) water with strong HB structure was used for aqueous reactions.
Journal ArticleDOI
Comparative Study of Anomalous Size Dependence of Charged and Neutral Solute Diffusion in Water.
Sayantan Acharya,Sayantan Acharya,Ujjwal Kumar Nandi,Ujjwal Kumar Nandi,Sarika Maitra Bhattacharyya,Sarika Maitra Bhattacharyya +5 more
TL;DR: It is shown that as the nonionic interaction decreases with size and the ionic interaction increases with size, the two opposite effects lead to a crossover which is responsible for the diffusivity maximum.
Journal Article
Reptation Quantum Monte Carlo Calculation of Charge Transfer in The Na-Cl Dimer
Yi Yao,Yosuke Kanai +1 more
TL;DR: In this paper, the influence of the fermion nodes is investigated by obtaining the electron density using the reptation Monte Carlo approach, and the effect of ion pairing in aqueous solutions is examined.
Journal ArticleDOI
Promoting Effect of AlN Foreign Particles on Crystallization of Sodium Sulfate Decahydrate
TL;DR: In this paper , the effect of aluminum nitride foreign particles on the crystallization of sodium sulfate decahydrate was investigated and the influence of aluminum n-drone foreign particle on the kinetics and thermodynamics of SDE nucleation was determined by the application of a turbidity monitoring technique and drip titration method.
Journal ArticleDOI
Shining (Infrared) Light on the Hofmeister Series: Driving Forces for Changes in the Water Vibrational Spectra in Alkali-Halide Salt Solutions.
TL;DR: In this paper , fluctuation theory is used to investigate the energetic and entropic driving forces underlying the Hofmeister series for aqueous alkali-halide solutions, where the authors exploit the OH stretch infrared spectrum in isotopically dilute HOD/D2O solutions as a probe of the effect of the salt on the water properties for different concentrations and choice of halide anion.
References
More filters
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
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.
Journal ArticleDOI
All-atom empirical potential for molecular modeling and dynamics studies of proteins.
Alexander D. MacKerell,D. Bashford,M. Bellott,Roland L. Dunbrack,Jeffrey D. Evanseck,Martin J. Field,Stefan Fischer,Jiali Gao,H. Guo,S. Ha,Diane Joseph-McCarthy,L. Kuchnir,K. Kuczera,F. T. K. Lau,C. Mattos,Stephen W. Michnick,Thien H. Ngo,D. T. Nguyen,B. Prodhom,W. E. Reiher,Benoît Roux,M. Schlenkrich,Jeremy C. Smith,Roland H. Stote,John E. Straub,Masakatsu Watanabe,J. Wiórkiewicz-Kuczera,D. Yin,Martin Karplus +28 more
TL;DR: The results demonstrate that use of ab initio structural and energetic data by themselves are not sufficient to obtain an adequate backbone representation for peptides and proteins in solution and in crystals.
Related Papers (5)
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
InSuk Joung,Thomas E. Cheatham +1 more