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Title: Spectroscopy, Modeling and Computation of Metal Chelate Solubility in Supercritical CO2

Abstract

The overall objectives of this project were to gain a fundamental understanding of the solubility and phase behavior of metal chelates in supercritical CO2. Extraction with CO2 is a excellent way to remove organic compounds from soils, sludges and aqueous solutions and recent research has demonstrated that together with chelating agents it is a viable way to remove metals, as well. In this project we sought to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO2 to separate organics and metal compounds from DOE mixed wastes. Our overall program was a comprehensive one to measure, model and compute the solubility of metal chelate complexes in supercritical CO2 and CO2/cosolvent mixtures. One aspect of this work was the measurement of local solvation of metal chelates using UV-visible spectroscopy, which provided information on the solution microstructure. We also focused on the measurement of the solubility of met al chelates in supercritical CO2 and CO2/cosolvent mixtures, as well as the phase behavior of the chelating agents themselves in CO2. The purpose of these measurements was to provide information with which we could evaluate and develop thermodynamic models of the solubility behavior. Finally, we focused onmore » the implementation of a more reliable computational technique, based on interval mathematics, to compute the phase equilibria using the thermodynamic models. These studies were undertaken because fundamental information about metal chelate solubility in supercritical CO2 is important in the design of processes using CO2 to extract components from mixed wastes and in determining the optimum operating conditions.« less

Authors:
; ;
Publication Date:
Research Org.:
University of Notre Dame, Notre Dame, IN; Western Michigan University, Kalamazoo, MI (US)
Sponsoring Org.:
USDOE Office of Environmental Management (EM) (US)
OSTI Identifier:
827271
Report Number(s):
EMSP-54942-2000
R&D Project: EMSP 54942; TRN: US200425%%542
DOE Contract Number:  
FG07-96ER14691
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 1 Jun 2000
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 54 ENVIRONMENTAL SCIENCES; AQUEOUS SOLUTIONS; CHELATES; CHELATING AGENTS; IMPLEMENTATION; MICROSTRUCTURE; MIXTURES; ORGANIC COMPOUNDS; SIMULATION; SLUDGES; SOILS; SOLUBILITY; SOLVATION; SPECTROSCOPY; THERMODYNAMIC MODEL; WASTES

Citation Formats

Brennecke, Joan F, Stadtherr, Mark A, and Chateauneuf, John E. Spectroscopy, Modeling and Computation of Metal Chelate Solubility in Supercritical CO2. United States: N. p., 2000. Web. doi:10.2172/827271.
Brennecke, Joan F, Stadtherr, Mark A, & Chateauneuf, John E. Spectroscopy, Modeling and Computation of Metal Chelate Solubility in Supercritical CO2. United States. doi:10.2172/827271.
Brennecke, Joan F, Stadtherr, Mark A, and Chateauneuf, John E. Thu . "Spectroscopy, Modeling and Computation of Metal Chelate Solubility in Supercritical CO2". United States. doi:10.2172/827271. https://www.osti.gov/servlets/purl/827271.
@article{osti_827271,
title = {Spectroscopy, Modeling and Computation of Metal Chelate Solubility in Supercritical CO2},
author = {Brennecke, Joan F and Stadtherr, Mark A and Chateauneuf, John E},
abstractNote = {The overall objectives of this project were to gain a fundamental understanding of the solubility and phase behavior of metal chelates in supercritical CO2. Extraction with CO2 is a excellent way to remove organic compounds from soils, sludges and aqueous solutions and recent research has demonstrated that together with chelating agents it is a viable way to remove metals, as well. In this project we sought to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO2 to separate organics and metal compounds from DOE mixed wastes. Our overall program was a comprehensive one to measure, model and compute the solubility of metal chelate complexes in supercritical CO2 and CO2/cosolvent mixtures. One aspect of this work was the measurement of local solvation of metal chelates using UV-visible spectroscopy, which provided information on the solution microstructure. We also focused on the measurement of the solubility of met al chelates in supercritical CO2 and CO2/cosolvent mixtures, as well as the phase behavior of the chelating agents themselves in CO2. The purpose of these measurements was to provide information with which we could evaluate and develop thermodynamic models of the solubility behavior. Finally, we focused on the implementation of a more reliable computational technique, based on interval mathematics, to compute the phase equilibria using the thermodynamic models. These studies were undertaken because fundamental information about metal chelate solubility in supercritical CO2 is important in the design of processes using CO2 to extract components from mixed wastes and in determining the optimum operating conditions.},
doi = {10.2172/827271},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {6}
}

Technical Report:

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