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

Conference · Thu May 01 04:00:00 EDT 1997

OSTI ID:521571

Chialvo, A A; Cummings, P T ^[1]; Simonson, J M; Mesmer, R E ^[2]

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1. Tennessee Univ., Knoxville, TN (United States). Dept. of Chemical Engineering
2. Oak Ridge National Lab., TN (United States)

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.

• Research Organization: Oak Ridge National Lab., TN (United States)
• Sponsoring Organization: USDOE Office of Energy Research, Washington, DC (United States)
• DOE Contract Number: AC05-96OR22464
• OSTI ID: 521571
• Report Number(s): CONF-970629--3; ON: DE97008240
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
AQUEOUS SOLUTIONS
ION PAIRS
POTENTIALS
SIMULATION
SODIUM CHLORIDES
SOLVATION
SUPERCRITICAL STATE