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Final Report for Grant DE-FG05-94ER14421 Period 11/1/2001-10/31/2002 Molecular Modeling and Simulation of Aqueous Electrolyte Systems

Description: Our proposal focused on the following research areas: (1) Development of intermolecular potentials for water and aqueous solutions; (2) Molecular-based study of polymorphic phase transitions and growth of nanocrystalline aggregates in hydrothermal solutions; (3) Molecular simulation of ion-pairing in high-temperature high-pressure electrolyte solutions; and (4) SAFT equation of state modeling of supercritical aqueous solutions - (a) Solubility of alkanes in supercritical water, and (b) Ion speciation in ambient and supercritical aqueous solutions We have made progress in all four areas, details of which are described in the paper. Before doing so, however, we reflect on some of the significant changes impacting the research program during the past year.
Date: October 30, 2002
Creator: Cummings, Peter T. & McCabe, Clare
Partner: UNT Libraries Government Documents Department

Fundamental Chemistry and Thermodynamics of Hydrothermal Oxidation Processes

Description: The objective of this research program is to provide fundamental scientific information on the physical and chemical properties of solutes in aqueous solutions at high temperatures needed to assess and enhance the applicability of hydrothermal oxidation (HTO) to the remediation of DOE hazardous and mixed wastes. Focus areas for this project include measurements of the solubility and speciation of actinides in model HTO process streams at high temperatures, and the experimental and theoretical development of equations of state for aqueous mixtures under HTO process conditions ranging above the critical temperature of water. A predictive level of understanding of the chemical and physical properties of HTO process streams is being developed through molecular-level simulations of aqueous solutions at high temperatures.
Date: June 1, 1999
Creator: Simonson, John M.; Blencoe, James G.; Dai, Sheng; Chialvo, Ariel A. & Cummings, Peter T.
Partner: UNT Libraries Government Documents Department

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

Description: Article on the improvement of quality in the publication of experimental thermophysical property data.
Date: September 6, 2013
Creator: Chirico, Robert D.; Frenkel, Michael; Magee, Joseph W.; Diky, Vladimir; Muzny, Chris D.; Kazakov, Andrei F. et al.
Partner: UNT College of Arts and Sciences