Ion Pair Asociation in Ultra Supercritical Aqueous Environments: Successful Interplay between Conductance Experiment, Theory and Molecular Simulation.

Journal Article · Fri Jan 01 04:00:00 EST 2010 · Journal of Chemical & Engineering Data

DOI:https://doi.org/10.1021/je900788r· OSTI ID:1010558

Chialvo, Ariel A ^[1]; Cole, David R ^[1]

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1. ORNL

We discuss the interplay between theory, molecular simulation and electric conductance experiments as an important tool for the extraction of ion-pair interaction potentials to make possible the bridging of the density gap between the lowest experimentally attainable conductance measurement and the theoretically reachable zero-density limit of the ion-pair association constant. Then, we predict the density dependence of the Na+!Cl! pair association constant in ultra supercritical steam environments by constraint molecular dynamics simulation over state conditions relevant to the new generation of ultra-supercritical steam power plants. Finally, we draw attention to relevant modeling challenges associated to the behavior of these systems around the zero-density limit and discuss ways to overcome them.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: ORNL work for others
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1010558
• Journal Information: Journal of Chemical & Engineering Data, Journal Name: Journal of Chemical & Engineering Data Journal Issue: 5 Vol. 55; ISSN 0021-9568
• Country of Publication: United States
• Language: English

Related Subjects

42 ENGINEERING
ELECTRIC CONDUCTIVITY
INTERACTIONS
ION PAIRS
MOLECULAR DYNAMICS METHOD
SODIUM CHLORIDES
STEAM
SUPERCRITICAL STATE
THERMAL POWER PLANTS