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
Fresh Molecular Look at Calcite–Brine Nanoconfined Interfaces
Alexsandro Kirch,Sylvia M. Mutisya,Verónica M. Sánchez,James Moraes de Almeida,Caetano R. Miranda +4 more
TL;DR: In this paper, the structure of the solvent and ions (Na, Cl, and Ca) at the calcite-aqueous solution interface under confinement and how such environment modifies the properties of water were investigated.
Journal ArticleDOI
Titanium dioxide-coated nickel foam photoelectrodes for direct urea fuel cell applications
Abdul Hai Alami,Abdul Hai Alami,Mohammad Ali Abdelkareem,Mohammad Ali Abdelkareem,Mohammad Ali Abdelkareem,Mohammed Faraj,Kamilia Aokal,Nada Al Safarini +7 more
TL;DR: In this paper, a photoelectrode made from nickel foam covered with titanium dioxide was used as a photoanode in direct urea fuel cells, where the microstructure and composition of these electrodes were examined, and their electrochemical response to illumiation documented.
Journal ArticleDOI
Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nosé-Hoover Thermostat.
TL;DR: A new temperature-grouped dual Nose-Hoover thermostat is presented, where the molecular center of mass translations are assigned to a temperature group separated from the rest degrees of freedom, and it is demonstrated that this scheme predicts correct static and dynamic properties for all the systems tested here, regardless of thethermostat coupling strength.
Journal ArticleDOI
Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion
TL;DR: In this article, the aqueous solutions of electrolytes (LiCl, NaCl, KCl, MgCl2, and CaCl2) near the interface with a graphene sheet using classical molecular simulations are studied.
Journal ArticleDOI
The Influence of Polymer and Ion Solvation on the Conformational Properties of Flexible Polyelectrolytes
TL;DR: This work investigates the influence of solvent affinity to counter-ions and the polyelectrolyte backbone on the conformational properties of highly charged flexible polymer chains using molecular dynamics simulations that include both ions and an explicit solvent.
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