Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study

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Molecular simulation of infinitely dilute NaCl aqueous solutions are performed to study the Na{sup +}/Cl{sup -} ion pairing in a polarizable and a nonpolarizable solvent at supercritical conditions. The Simple Point Charge, Pettitt-Rossky, and Fumi-Tosi models for the water-water, ion-water, and ion-ion interactions are used in determining the degree of dissociation, its temperature and density dependence, and the kinetics of the interconversion between ion-pair configurations in a nonpolarizable medium. To assess the effect of the solvent polarizability on the stability of the ion-pair configurations, we replace the Simple Point Charge by the Polarizable Point Charge water model and determine the ... continued below

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17 p.

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Chialvo, A.A.; Cummings, P.T.; Simonson, J.M. & Mesmer, R.E. May 1, 1997.

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Molecular simulation of infinitely dilute NaCl aqueous solutions are performed to study the Na{sup +}/Cl{sup -} ion pairing in a polarizable and a nonpolarizable solvent at supercritical conditions. The Simple Point Charge, Pettitt-Rossky, and Fumi-Tosi models for the water-water, ion-water, and ion-ion interactions are used in determining the degree of dissociation, its temperature and density dependence, and the kinetics of the interconversion between ion-pair configurations in a nonpolarizable medium. To assess the effect of the solvent polarizability on the stability of the ion-pair configurations, we replace the Simple Point Charge by the Polarizable Point Charge water model and determine the anion-cation potential of mean force at T{sub r}=1.20 and {rho}{sub r}=1.5.

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17 p.

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OSTI as DE97008240

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  • 13. symposium on thermophysical properties, Boulder, CO (United States), 22-27 Jun 1997

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  • Other: DE97008240
  • Report No.: CONF-970629--3
  • Grant Number: AC05-96OR22464
  • Office of Scientific & Technical Information Report Number: 521571
  • Archival Resource Key: ark:/67531/metadc695918

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  • May 1, 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • Jan. 25, 2016, 8:24 p.m.

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Chialvo, A.A.; Cummings, P.T.; Simonson, J.M. & Mesmer, R.E. Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study, article, May 1, 1997; Tennessee. (digital.library.unt.edu/ark:/67531/metadc695918/: accessed November 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.