Ion Pair in Extreme Aqueous Environments, Molecular-Based and Electric Conductance Approaches

We determine by molecular-based simulation the density profiles of the Na+!Cl! ion-pair association constant in steam environments along three supercritical isotherms to interrogate the behavior of ion speciation in dilute aqueous solutions at extreme conditions. Moreover, we describe a new ultra-se...

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Bibliographic Details
Published inJournal of solution chemistry Vol. 38; no. 7
Main Authors Chialvo, Ariel A, Gruszkiewicz, Miroslaw {Mirek} S, Simonson, J Michael {Mike}, Palmer, Donald, Cole, David R
Format Journal Article
LanguageEnglish
Published United States 01.01.2009
Subjects
AQUEOUS SOLUTIONS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ION PAIRS
ISOTHERMS
SIMULATION
STEAM
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Summary:We determine by molecular-based simulation the density profiles of the Na+!Cl! ion-pair association constant in steam environments along three supercritical isotherms to interrogate the behavior of ion speciation in dilute aqueous solutions at extreme conditions. Moreover, we describe a new ultra-sensitive flow-through electric conductance apparatus designed to bridge the gap between the currently lowest steam-density conditions at which we are experimentally able to attain electric conductance measurements and the theoretically-reachable zero-density limit. Finally, we highlight important modeling challenges encountered near the zero-density limit and discuss ways to overcome them.
Bibliography:DE-AC05-00OR22725
USDOE Office of Science (SC)
Work for Others (WFO)
ISSN:0095-9782
1572-8927
DOI:10.1007/s10953-009-9414-3