Molecular dynamics simulations of concentrated aqueous electrolyte solutions (original) (raw)
Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase
Alka Verma
Journal of Physical Chemistry B, 2005
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Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
Filip Moučka
Molecular Physics, 2016
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Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
Ivo Nezbeda
The Journal of Chemical Physics, 2013
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Influence of Ion Properties on the Equilibrium and Transport Properties of Electrolyte Solutions
Johan Deconinck
The Journal of Physical Chemistry B, 2006
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Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
Filip Moučka
Fluid Phase Equilibria, 2018
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Using Molecular Simulations To Develop Reliable Design Tools and Correlations for Engineering Applications of Aqueous Electrolyte Solutions
Cynthia J. Jameson
Journal of Chemical & Engineering Data, 2016
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New perspectives in transport phenomena in electrolytes
Claude Treiner
Physica A: Statistical Mechanics and its Applications, 1996
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Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on Lennard-Jones and point charge interactions with Lorentz–Berthelot rules
William Smith, Ivo Nezbeda
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Transport coefficients of electrolyte solutions from Smart Brownian dynamics simulations
G. Kneller
The Journal of Chemical Physics, 1999
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Conductivity and electrophoretic mobility of dilute ionic solutions
Hongxia Pei, Stuart Allison
Journal of Colloid and Interface Science, 2010
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Development of a Model for Electrostatic Contribution to the Osmotic Coefficient of Aqueous Electrolytes
Jyoti Sahu
Industrial & Engineering Chemistry Research, 2019
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Electrical conductances of aqueous electrolytes at high temperatures: Limiting mobilities of several ions including the proton and HCl dissociation constant
tro glo
Journal of Molecular Liquids
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Dynamical properties of electrolyte solutions from Brownian dynamics simulations
G. Kneller
Le Journal de Physique IV, 2000
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Specific Features of Motion of Cations and Anions in Electrolyte Solutions
I. V . Zhyganiuk
arXiv (Cornell University), 2012
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New perspectives in the transport of electrolyte solutions
Claude Treiner
Pure and Applied Chemistry, 2000
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Electrolytic Transport, Electric Fields, and the Propensity for Charge Density in Electrolytes
Glyn Kennell
2011
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Revisiting electrolyte thermodynamic models: Insights from molecular simulations
Nazir Hossain
AIChE Journal, 2018
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A Simplified Perturbation Model for Prediction of Mean Ionic Activity Coefficient in Aqueous Electrolyte Solution
Mohammad Reza Dehghani
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Modeling Electrical Conductivity in Concentrated and Mixed-Solvent Electrolyte Solutions
Peiming Wang
Industrial & Engineering Chemistry Research, 2004
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Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25 °C
Jayendran Rasaiah
The Journal of Chemical Physics, 1994
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On the Influence of Molecular Structure on the Conductivity of Electrolyte Solutions – Sodium Chloride in Dioxane–Water Mixtures
H. Krienke
Zeitschrift für Physikalische Chemie, 2013
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Structure and transport of aqueous electrolytes: from simple halides to radionuclide ions
Remco Hartkamp
The Journal of chemical physics, 2014
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