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Title: Note: Activity coefficients and solubilities for the NaCl/ϵ force field

Journal Article · · The Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4959789· OSTI ID:1272644

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0002128
OSTI ID:
1272644
Journal Information:
The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 145 Journal Issue: 4; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

References (28)

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS journal October 2012
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route journal March 2016
Improved SPC force field of water based on the dielectric constant: SPC/<mml:math altimg="si27.gif" display="inline" overflow="scroll" xmlns:xocs="http://www.elsevier.com/xml/xocs/dtd" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://www.elsevier.com/xml/ja/dtd" xmlns:ja="http://www.elsevier.com/xml/ja/dtd" xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:tb="http://www.elsevier.com/xml/common/table/dtd" xmlns:sb="http://www.elsevier.com/xml/common/struct-bib/dtd" xmlns:ce="http://www.elsevier.com/xml/common/dtd" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:cals="http://www.elsevier.com/xml/common/cals/dtd" xmlns:sa="http://www.elsevier.com/xml/common/struct-aff/dtd"><mml:mi>ε</mml:mi></mml:math> journal February 2015
Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system journal December 2014
Note: Activity coefficients and solubilities for the NaCl/ϵ force field journal July 2016
Computer simulations of NaCl association in polarizable water journal March 1994
A Kirkwood–Buff derived force field for sodium chloride in water journal December 2003
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields journal March 2015
Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models journal January 2013
Rational design of ion force fields based on thermodynamic solvation properties journal March 2009
Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε journal January 2014
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field journal February 2006
Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water journal April 2011
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations journal January 2015
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility journal March 2016
Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models journal July 2014
A new polarizable force field for alkali and halide ions journal September 2014
A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides journal April 2011
Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study journal July 1995
Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I journal January 1964
Concentration Dependence of the Dielectric Permittivity, Structure, and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models journal April 2014
Sodium Chloride, NaCl/ϵ: New Force Field journal February 2016
Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations journal April 2013
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal July 2008
Thermodynamic and Transport Properties of H 2 O + NaCl from Polarizable Force Fields journal July 2015
A set of molecular models for alkali and halide ions in aqueous solution journal February 2012
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 journal October 2013
Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations journal July 2015

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