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

Abstract

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.

Authors:
;  [1]; ;  [2]
  1. Tennessee Univ., Knoxville, TN (United States). Dept. of Chemical Engineering
  2. Oak Ridge National Lab., TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Energy Research, Washington, DC (United States)
OSTI Identifier:
521571
Report Number(s):
CONF-970629-3
ON: DE97008240
DOE Contract Number:  
AC05-96OR22464
Resource Type:
Conference
Resource Relation:
Conference: 13. symposium on thermophysical properties, Boulder, CO (United States), 22-27 Jun 1997; Other Information: PBD: 1 May 1997
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; 66 PHYSICS; SODIUM CHLORIDES; AQUEOUS SOLUTIONS; ION PAIRS; SUPERCRITICAL STATE; SOLVATION; POTENTIALS; SIMULATION

Citation Formats

Chialvo, A A, Cummings, P T, Oak Ridge National Lab., TN, Simonson, J M, and Mesmer, R E. Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study. United States: N. p., 1997. Web.
Chialvo, A A, Cummings, P T, Oak Ridge National Lab., TN, Simonson, J M, & Mesmer, R E. Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study. United States.
Chialvo, A A, Cummings, P T, Oak Ridge National Lab., TN, Simonson, J M, and Mesmer, R E. 1997. "Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study". United States. https://www.osti.gov/servlets/purl/521571.
@article{osti_521571,
title = {Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study},
author = {Chialvo, A A and Cummings, P T and Oak Ridge National Lab., TN and Simonson, J M and Mesmer, R E},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/521571}, journal = {},
number = ,
volume = ,
place = {United States},
year = {1997},
month = {5}
}

Conference:
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