H₃O⁺Cl- Pair Association in Steam and Highly Compressible Aqueous Environments

Journal Article · Mon Jan 01 04:00:00 EST 2007 · Journal of Physical Chemistry B

OSTI ID:930952

Chialvo, Ariel A ^[1]

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1. ORNL

An extensive molecular-based simulation effort is conducted to analyze ion-pairing behavior in near-critical dilute HCl aqueous solutions along three near- (super- and sub-) critical isotherms over a wide density range, that is, from steam-like to liquid-like environments. The study encompasses the determination of the ion-pair association constant via potential of mean force calculations and the resulting degree of ion-pair association. The main goal behind this effort is to address a few relevant questions regarding the thermodynamic and corresponding microscopic behavior of the ion-pair formation in steamlike and highly compressible environments for which experimental data are extremely difficult to obtain accurately and in the process to illustrate the 'uneventful' behavior of the association constant along the critical isotherm of the solvent. Direct comparison is made between simulation, theoretical developments, and experiment to identify potential pitfalls in the interpretation of experimental data and subsequent macroscopic modeling.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 930952
• Journal Information: Journal of Physical Chemistry B, Journal Name: Journal of Physical Chemistry B Journal Issue: 43 Vol. 111
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AQUEOUS SOLUTIONS
ISOTHERMS
SIMULATION
STEAM
THERMODYNAMICS