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Title: Temperature and density effects on the high temperature ionic speciation in dilute Na{sup +}/Cl{sup {minus}} aqueous solutions

Abstract

Molecular simulation of dilute NaCl aqueous solutions is performed to study the Na{sup +}/Cl{sup {minus}} ion-pair association and the constant of equilibrium between the solvent separated (shared) and contact ion pairs at high temperature. Using the simple point charge, the Pettitt{endash}Rossky, and the Fumi{endash}Tosi models for the water{endash}water, the ion{endash}water, and the ion{endash}ion interactions, we determine the density dependence of the constants along the {ital T}{sub {ital r}}={ital T}/{ital T}{sub {ital c}}=1.05 isotherm, and the temperature dependence along the {rho}{sub {ital r}}={rho}/{rho}{sub {ital c}}=1.5 isochore. The simulation results for the association constant are then compared with the predictions of two recent correlations based on conductance measurements at high temperature. The outcome of the comparison is interpreted in terms of the microstructural behavior of the solvent around the ions and the realism of its dielectric behavior. {copyright} {ital 1996 American Institute of Physics.}

Authors:
;  [1]; ;  [2]
  1. Department of Chemical Engineering, 419 Dougherty Engineering Building, University of Tennessee, Knoxville, Tennessee 37996-2200 (United States)
  2. Chemical and Analytical Science Division, Oak Ridge National Laboratory. Oak Ridge, Tennessee 37831-6110 (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
OSTI Identifier:
389275
DOE Contract Number:  
AC05-96OR22464
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 105; Journal Issue: 20; Other Information: PBD: Nov 1996
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; SODIUM CHLORIDES; COMPUTERIZED SIMULATION; AQUEOUS SOLUTIONS; ION PAIRS; TEMPERATURE DEPENDENCE; DENSITY; SOLVATION; MICROSTRUCTURE; SOLVENT EFFECTS

Citation Formats

Chialvo, A A, Cummings, P T, Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6268, Simonson, J M, and Mesmer, R E. Temperature and density effects on the high temperature ionic speciation in dilute Na{sup +}/Cl{sup {minus}} aqueous solutions. United States: N. p., 1996. Web. doi:10.1063/1.472756.
Chialvo, A A, Cummings, P T, Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6268, Simonson, J M, & Mesmer, R E. Temperature and density effects on the high temperature ionic speciation in dilute Na{sup +}/Cl{sup {minus}} aqueous solutions. United States. https://doi.org/10.1063/1.472756
Chialvo, A A, Cummings, P T, Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6268, Simonson, J M, and Mesmer, R E. 1996. "Temperature and density effects on the high temperature ionic speciation in dilute Na{sup +}/Cl{sup {minus}} aqueous solutions". United States. https://doi.org/10.1063/1.472756.
@article{osti_389275,
title = {Temperature and density effects on the high temperature ionic speciation in dilute Na{sup +}/Cl{sup {minus}} aqueous solutions},
author = {Chialvo, A A and Cummings, P T and Chemical Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6268 and Simonson, J M and Mesmer, R E},
abstractNote = {Molecular simulation of dilute NaCl aqueous solutions is performed to study the Na{sup +}/Cl{sup {minus}} ion-pair association and the constant of equilibrium between the solvent separated (shared) and contact ion pairs at high temperature. Using the simple point charge, the Pettitt{endash}Rossky, and the Fumi{endash}Tosi models for the water{endash}water, the ion{endash}water, and the ion{endash}ion interactions, we determine the density dependence of the constants along the {ital T}{sub {ital r}}={ital T}/{ital T}{sub {ital c}}=1.05 isotherm, and the temperature dependence along the {rho}{sub {ital r}}={rho}/{rho}{sub {ital c}}=1.5 isochore. The simulation results for the association constant are then compared with the predictions of two recent correlations based on conductance measurements at high temperature. The outcome of the comparison is interpreted in terms of the microstructural behavior of the solvent around the ions and the realism of its dielectric behavior. {copyright} {ital 1996 American Institute of Physics.}},
doi = {10.1063/1.472756},
url = {https://www.osti.gov/biblio/389275}, journal = {Journal of Chemical Physics},
number = 20,
volume = 105,
place = {United States},
year = {1996},
month = {11}
}