Ion-specific thermodynamics of multicomponent electrolytes: A hybrid HNC/MD approach (original) (raw)
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
Filip Moučka
Fluid Phase Equilibria, 2018
View PDFchevron_right
Revisiting electrolyte thermodynamic models: Insights from molecular simulations
Nazir Hossain
AIChE Journal, 2018
View PDFchevron_right
Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
Ivo Nezbeda
The Journal of Chemical Physics, 2013
View PDFchevron_right
An Evaluation of Four Electrolyte Models for the Prediction of Thermodynamic Properties of Aqueous Electrolyte Solutions
Hesam Najibi
Iranian Journal of Oil and Gas Science and Technology, 2017
View PDFchevron_right
A comprehensive model for calculating phase equilibria and thermophysical properties of electrolyte systems
Peiming Wang
View PDFchevron_right
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
View PDFchevron_right
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
Filip Moučka
Molecular Physics, 2016
View PDFchevron_right
Thermodynamic Model for Aqueous Electrolyte Solutions with Partial Ionization
Juan Ramón Gómez
Industrial & Engineering Chemistry Research, 2013
View PDFchevron_right
Molecular dynamics simulations of concentrated aqueous electrolyte solutions
Marcel Aguilella
Molecular Simulation, 2011
View PDFchevron_right
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
View PDFchevron_right
A New Gibbs Energy Model for Obtaining Thermophysical Properties of Aqueous Electrolyte Solutions
Cyrus Ghotbi
Journal of Solution Chemistry, 2008
View PDFchevron_right
Recent Advances In Modeling Thermodynamic Properties of Aqueous Strong Electrolyte Systems
Marc Donohue
AIChE Journal, 1997
View PDFchevron_right
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
View PDFchevron_right
Theoretical prediction of the thermodynamic properties of aqueous electrolytes at high pressures and temperatures. III. Equation of state for aqueous species at infinite dilution
Marc Barrachin
American Journal of Science, 1976
View PDFchevron_right
Calculation of Gibbs free energies of aqueous electrolytes to 350.degree.C from an electrostatic model for ionic hydration
Saul Goldman, Peter Tremaine
The Journal of Physical Chemistry, 1978
View PDFchevron_right
Multiscale Theory in the Molecular Simulation of Electrolyte Solutions
lawrence pratt
The Journal of Physical Chemistry B, 2014
View PDFchevron_right
Final Report for Grant DE-FG05-94ER14421 Period 11/1/2001-10/31/2002 Molecular Modeling and Simulation of Aqueous Electrolyte Systems
Clare McCabe
2002
View PDFchevron_right
Multicomponent equations of state for electrolytes
Kaj Thomsen
AIChE Journal, 2007
View PDFchevron_right
Electrolyte solutions: from thermodynamic and transport property models to the simulation of industrial processes
Marshall Rafal, Peiming Wang
Fluid Phase Equilibria, 2002
View PDFchevron_right
Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model
Clare McCabe
The Journal of Chemical Physics, 2007
View PDFchevron_right
Aqueous solutions of single electrolytes: thermodynamic properties at high temperature and concentration
Vilas Patwardhan
Chemical Engineering Science, 1992
View PDFchevron_right
Electrolytes at charged interfaces: Pair integral equation approximations for model 2–2 electrolytes
A. Haymet
The Journal of Chemical Physics, 2001
View PDFchevron_right
Thermodynamic modeling of concentrated multicomponent aqueous electrolyte and non-electrolyte solutions
juan pablo
Chemical Engineering Science, 1995
View PDFchevron_right
Theory and simulation for electrolyte solutions: applications to the phase equilibria of mixed solvent systems
E. Lomba
Fluid Phase Equilibria, 1996
View PDFchevron_right