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

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1272644
Grant/Contract Number:  
SC0002128
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 145 Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Jiang, Hao, and Panagiotopoulos, Athanassios Z. Note: Activity coefficients and solubilities for the NaCl/ϵ force field. United States: N. p., 2016. Web. doi:10.1063/1.4959789.
Jiang, Hao, & Panagiotopoulos, Athanassios Z. Note: Activity coefficients and solubilities for the NaCl/ϵ force field. United States. doi:10.1063/1.4959789.
Jiang, Hao, and Panagiotopoulos, Athanassios Z. Mon . "Note: Activity coefficients and solubilities for the NaCl/ϵ force field". United States. doi:10.1063/1.4959789.
@article{osti_1272644,
title = {Note: Activity coefficients and solubilities for the NaCl/ϵ force field},
author = {Jiang, Hao and Panagiotopoulos, Athanassios Z.},
abstractNote = {},
doi = {10.1063/1.4959789},
journal = {The Journal of Chemical Physics},
number = 4,
volume = 145,
place = {United States},
year = {2016},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4959789

Citation Metrics:
Cited by: 3 works
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Works referenced in this record:

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS
journal, October 2012

  • Aragones, J. L.; Valeriani, C.; Vega, C.
  • The Journal of Chemical Physics, Vol. 137, Issue 14
  • DOI: 10.1063/1.4758700

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
journal, March 2016

  • Benavides, A. L.; Aragones, J. L.; Vega, C.
  • The Journal of Chemical Physics, Vol. 144, Issue 12
  • DOI: 10.1063/1.4943780

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

  • Fuentes-Azcatl, Raúl; Mendoza, Noé; Alejandre, José
  • Physica A: Statistical Mechanics and its Applications, Vol. 420
  • DOI: 10.1016/j.physa.2014.10.072

Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system
journal, December 2014

  • Orozco, Gustavo A.; Moultos, Othonas A.; Jiang, Hao
  • The Journal of Chemical Physics, Vol. 141, Issue 23
  • DOI: 10.1063/1.4903928

Note: Activity coefficients and solubilities for the NaCl/ϵ force field
journal, July 2016

  • Jiang, Hao; Panagiotopoulos, Athanassios Z.
  • The Journal of Chemical Physics, Vol. 145, Issue 4
  • DOI: 10.1063/1.4959789

Computer simulations of NaCl association in polarizable water
journal, March 1994

  • Smith, David E.; Dang, Liem X.
  • The Journal of Chemical Physics, Vol. 100, Issue 5
  • DOI: 10.1063/1.466363

A Kirkwood–Buff derived force field for sodium chloride in water
journal, December 2003

  • Weerasinghe, Samantha; Smith, Paul E.
  • The Journal of Chemical Physics, Vol. 119, Issue 21
  • DOI: 10.1063/1.1622372

Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields
journal, March 2015

  • Moučka, Filip; Nezbeda, Ivo; Smith, William R.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/acs.jctc.5b00018

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

  • Neyt, Jean-Claude; Wender, Aurélie; Lachet, Véronique
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 28
  • DOI: 10.1039/c3cp50904d

Rational design of ion force fields based on thermodynamic solvation properties
journal, March 2009

  • Horinek, Dominik; Mamatkulov, Shavkat I.; Netz, Roland R.
  • The Journal of Chemical Physics, Vol. 130, Issue 12
  • DOI: 10.1063/1.3081142

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε
journal, January 2014

  • Fuentes-Azcatl, Raúl; Alejandre, José
  • The Journal of Physical Chemistry B, Vol. 118, Issue 5
  • DOI: 10.1021/jp410865y

Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
journal, February 2006

  • Lamoureux, Guillaume; Roux, Benoît
  • The Journal of Physical Chemistry B, Vol. 110, Issue 7
  • DOI: 10.1021/jp056043p

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
journal, January 2015

  • Mester, Zoltan; Panagiotopoulos, Athanassios Z.
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4906320

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

  • Leontyev, Igor V.; Stuchebrukhov, Alexei A.
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4884276

A new polarizable force field for alkali and halide ions
journal, September 2014

  • Kiss, Péter T.; Baranyai, András
  • The Journal of Chemical Physics, Vol. 141, Issue 11
  • DOI: 10.1063/1.4895129

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides
journal, April 2011

  • Gee, Moon Bae; Cox, Nicholas R.; Jiao, Yuanfang
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct100517z

Mechanism and Thermodynamics of Ion Selectivity in Aqueous Solutions of 18-Crown-6 Ether: A Molecular Dynamics Study
journal, July 1995

  • Dang, Liem X.
  • Journal of the American Chemical Society, Vol. 117, Issue 26
  • DOI: 10.1021/ja00131a018

Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I
journal, January 1964


Sodium Chloride, NaCl/ϵ: New Force Field
journal, February 2016

  • Fuentes-Azcatl, Raúl; Barbosa, Marcia C.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 9
  • DOI: 10.1021/acs.jpcb.5b12584

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
journal, April 2013

  • Moučka, Filip; Nezbeda, Ivo; Smith, William R.
  • The Journal of Chemical Physics, Vol. 138, Issue 15
  • DOI: 10.1063/1.4801322

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

  • Joung, In Suk; Cheatham, Thomas E.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 30
  • DOI: 10.1021/jp8001614

Thermodynamic and Transport Properties of H 2 O + NaCl from Polarizable Force Fields
journal, July 2015

  • Jiang, Hao; Mester, Zoltan; Moultos, Othonas A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 8
  • DOI: 10.1021/acs.jctc.5b00421

A set of molecular models for alkali and halide ions in aqueous solution
journal, February 2012

  • Deublein, Stephan; Vrabec, Jadran; Hasse, Hans
  • The Journal of Chemical Physics, Vol. 136, Issue 8
  • DOI: 10.1063/1.3687238

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
journal, July 2015

  • Mester, Zoltan; Panagiotopoulos, Athanassios Z.
  • The Journal of Chemical Physics, Vol. 143, Issue 4
  • DOI: 10.1063/1.4926840