Sodium chloride-water mixture: Difference between revisions
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[[Sodium chloride]] (NaCl) in [[water]] | [[Sodium chloride]] (NaCl) in [[water]]. | ||
==Models== | ==Models== | ||
<ref>[http://dx.doi.org/10.1063/1.466363 David E. Smith and Liem X. Dang "Computer simulations of NaCl association in polarizable water", Journal of Chemical Physics '''100''' 3757 (1994)]</ref> | <ref>[http://dx.doi.org/10.1063/1.466363 David E. Smith and Liem X. Dang "Computer simulations of NaCl association in polarizable water", Journal of Chemical Physics '''100''' 3757 (1994)]</ref> | ||
<ref>[http://dx.doi.org/10.1021/jp8001614 In Suk Joung and Thomas E. Cheatham "Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations", Journal of Physical Chemistry B '''112''' pp. 9020-9041 (2008)]</ref> | <ref>[http://dx.doi.org/10.1021/jp8001614 In Suk Joung and Thomas E. Cheatham "Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations", Journal of Physical Chemistry B '''112''' pp. 9020-9041 (2008)]</ref> | ||
==Solubility== | |||
<ref>[http://dx.doi.org/10.1021/jp0507492 Martin Lísal, William R. Smith and Jiří Kolafa "Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase", Journal of Physical Chemistry B '''109''' pp. 12956-12965 (2005)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.2397683 Eduardo Sanz and Carlos Vega "Solubility of KF and NaCl in water by molecular simulation", Journal of Chemical Physics '''126''' 014507 (2007)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.3478539 Andrew S. Paluch, Saivenkataraman Jayaraman, Jindal K. Shah, and Edward J. Maginn "A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols", Journal of Chemical Physics '''133''' 124504 (2010)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.4738193 Andrew S. Paluch, Saivenkataraman Jayaraman, Jindal K. Shah, and Edward J. Maginn "Erratum: "A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols", Journal of Chemical Physics '''137''' 039901 (2012)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.4728163 J. L. Aragones, E. Sanz, and C. Vega "Solubility of NaCl in water by molecular simulation revisited", Journal of Chemical Physics '''136''' 244508 (2012)]</ref> | |||
<ref>[http://dx.doi.org/10.1080/00268976.2015.1011247 Heather Wiebe, Johan Louwersheimer and Noham Weinberg "Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe", Molecular Physics '''113''' pp. 3176-3181 (2015)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.4943780 A. L. Benavides, J. L. Aragones and C. Vega "Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route", Journal of Chemical Physics '''144''' 124504 (2016)]</ref> | |||
==References== | ==References== | ||
<references/> | <references/> | ||
'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1063/1.3602468 M. Paula Longinotti, Marcelo A. Carignano, Igal Szleifer, and Horacio R. Corti "Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective", Journal of Chemical Physics '''134''' 244510 (2011)] | *[http://dx.doi.org/10.1063/1.3602468 M. Paula Longinotti, Marcelo A. Carignano, Igal Szleifer, and Horacio R. Corti "Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective", Journal of Chemical Physics '''134''' 244510 (2011)] | ||
*[http://dx.doi.org/10.1063/1. | *[http://dx.doi.org/10.1063/1.4906320 Zoltan Mester and Athanassios Z. Panagiotopoulos "Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations", Journal of Chemical Physics '''142''' 044507 (2015)] | ||
*[http://dx.doi.org/10.1080/00268976.2016.1165296 Ivo Nezbeda, Filip Moučka and William R. Smith "Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility", Molecular Physics '''114''' pp. 1665-1690 (2016)] | |||
*[http://dx.doi.org/10.1063/1.4964725 J. R. Espinosa, J. M. Young, H. Jiang, D. Gupta, C. Vega, E. Sanz, P. G. Debenedetti and A. Z. Panagiotopoulos "On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures", Journal of Chemical Physics '''145''' 154111 (2016)] | |||
*[http://dx.doi.org/10.1063/1.4968045 Jiří Kolafa "Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field", Journal of Chemical Physics '''145''' 204509 (2016)] | |||
*[http://dx.doi.org/10.1016/j.molliq.2016.09.089 Amal Kanta Giri, Eckhard Spohr "Cluster formation of NaCl in bulk solutions: Arithmetic vs. geometric combination rules", Journal of Molecular Liquids '''228''' pp. 63-70 (2017)] | |||
*[http://dx.doi.org/10.1063/1.5001190 A. L. Benavides, M. A. Portillo, V. C. Chamorro, J. R. Espinosa, J. L. F. Abascal, and C. Vega "A potential model for sodium chloride solutions based on the TIP4P/2005 water model", Journal of Chemical Physics '''147''' 104501 (2017)] | |||
[[Category: Mixtures]] | [[Category: Mixtures]] | ||
[[Category: Water]] | [[Category: Water]] | ||
Latest revision as of 13:14, 18 September 2017
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Sodium chloride (NaCl) in water.
Models[edit]
Solubility[edit]
References[edit]
- ↑ David E. Smith and Liem X. Dang "Computer simulations of NaCl association in polarizable water", Journal of Chemical Physics 100 3757 (1994)
- ↑ In Suk Joung and Thomas E. Cheatham "Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations", Journal of Physical Chemistry B 112 pp. 9020-9041 (2008)
- ↑ Martin Lísal, William R. Smith and Jiří Kolafa "Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase", Journal of Physical Chemistry B 109 pp. 12956-12965 (2005)
- ↑ Eduardo Sanz and Carlos Vega "Solubility of KF and NaCl in water by molecular simulation", Journal of Chemical Physics 126 014507 (2007)
- ↑ Andrew S. Paluch, Saivenkataraman Jayaraman, Jindal K. Shah, and Edward J. Maginn "A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols", Journal of Chemical Physics 133 124504 (2010)
- ↑ Andrew S. Paluch, Saivenkataraman Jayaraman, Jindal K. Shah, and Edward J. Maginn "Erratum: "A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols", Journal of Chemical Physics 137 039901 (2012)
- ↑ J. L. Aragones, E. Sanz, and C. Vega "Solubility of NaCl in water by molecular simulation revisited", Journal of Chemical Physics 136 244508 (2012)
- ↑ Heather Wiebe, Johan Louwersheimer and Noham Weinberg "Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe", Molecular Physics 113 pp. 3176-3181 (2015)
- ↑ A. L. Benavides, J. L. Aragones and C. Vega "Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route", Journal of Chemical Physics 144 124504 (2016)
Related reading
- M. Paula Longinotti, Marcelo A. Carignano, Igal Szleifer, and Horacio R. Corti "Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective", Journal of Chemical Physics 134 244510 (2011)
- Zoltan Mester and Athanassios Z. Panagiotopoulos "Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations", Journal of Chemical Physics 142 044507 (2015)
- Ivo Nezbeda, Filip Moučka and William R. Smith "Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility", Molecular Physics 114 pp. 1665-1690 (2016)
- J. R. Espinosa, J. M. Young, H. Jiang, D. Gupta, C. Vega, E. Sanz, P. G. Debenedetti and A. Z. Panagiotopoulos "On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures", Journal of Chemical Physics 145 154111 (2016)
- Jiří Kolafa "Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field", Journal of Chemical Physics 145 204509 (2016)
- Amal Kanta Giri, Eckhard Spohr "Cluster formation of NaCl in bulk solutions: Arithmetic vs. geometric combination rules", Journal of Molecular Liquids 228 pp. 63-70 (2017)
- A. L. Benavides, M. A. Portillo, V. C. Chamorro, J. R. Espinosa, J. L. F. Abascal, and C. Vega "A potential model for sodium chloride solutions based on the TIP4P/2005 water model", Journal of Chemical Physics 147 104501 (2017)