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Title: Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents

Abstract

Progress from the fourth quarter 2005 activity on the project ''Design and Evaluation of Ionic Liquids as Novel CO{sub 2} Absorbents'' is provided. Major activities in three areas are reported: compound synthesis, property measurement and molecular modeling. Last quarter we reported the first ever experimental measurement of SO{sub 2} solubility in an ionic liquid. We showed that SO{sub 2} was very soluble in the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([hmim][Tf{sub 2}N]). This quarter, we have measured SO{sub 2} solubility in two more ionic liquids: 1-hexyl-3-methylpyridinium bis(trifluoromethanesulfonyl)imide ([hmpy][Tf{sub 2}N]) and 1-hexyl-3-methylimidazolium lactate ([hmim][lactate]). As with [hmim][Tf{sub 2}N], we find very high solubility of SO{sub 2} in these ionic liquids, but the lactate compounds shows the highest affinity for SO{sub 2} at low pressure. CO{sub 2} solubility was measured in three new compounds: [boronium][Tf{sub 2}N], 1-hexyl-3-methylimidazolium acesulfumate ([hmim][ace]), and 1-hexyl-3-methylimidazolium saccharinate ([hmim][sac]). We find relatively poor solubility of CO{sub 2} in the latter two compounds, and solubility comparable to [hmim][Tf{sub 2}N] in the boronium compound. We also synthesized four new ionic liquids this quarter and continued refinement of our molecular simulation technique for measuring gas solubility.

Authors:
Publication Date:
Research Org.:
University of Notre Dame
Sponsoring Org.:
USDOE
OSTI Identifier:
882896
DOE Contract Number:
FG26-04NT42122
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
54 ENVIRONMENTAL SCIENCES; ABSORBENTS; MATERIALS TESTING; CARBON DIOXIDE; ABSORPTION; SULFUR DIOXIDE; SOLUBILITY; SYNTHESIS; LIQUIDS; MOLECULAR MODELS

Citation Formats

Edward J. Maginn. Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents. United States: N. p., 2006. Web. doi:10.2172/882896.
Edward J. Maginn. Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents. United States. doi:10.2172/882896.
Edward J. Maginn. Thu . "Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents". United States. doi:10.2172/882896. https://www.osti.gov/servlets/purl/882896.
@article{osti_882896,
title = {Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents},
author = {Edward J. Maginn},
abstractNote = {Progress from the fourth quarter 2005 activity on the project ''Design and Evaluation of Ionic Liquids as Novel CO{sub 2} Absorbents'' is provided. Major activities in three areas are reported: compound synthesis, property measurement and molecular modeling. Last quarter we reported the first ever experimental measurement of SO{sub 2} solubility in an ionic liquid. We showed that SO{sub 2} was very soluble in the ionic liquid 1-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([hmim][Tf{sub 2}N]). This quarter, we have measured SO{sub 2} solubility in two more ionic liquids: 1-hexyl-3-methylpyridinium bis(trifluoromethanesulfonyl)imide ([hmpy][Tf{sub 2}N]) and 1-hexyl-3-methylimidazolium lactate ([hmim][lactate]). As with [hmim][Tf{sub 2}N], we find very high solubility of SO{sub 2} in these ionic liquids, but the lactate compounds shows the highest affinity for SO{sub 2} at low pressure. CO{sub 2} solubility was measured in three new compounds: [boronium][Tf{sub 2}N], 1-hexyl-3-methylimidazolium acesulfumate ([hmim][ace]), and 1-hexyl-3-methylimidazolium saccharinate ([hmim][sac]). We find relatively poor solubility of CO{sub 2} in the latter two compounds, and solubility comparable to [hmim][Tf{sub 2}N] in the boronium compound. We also synthesized four new ionic liquids this quarter and continued refinement of our molecular simulation technique for measuring gas solubility.},
doi = {10.2172/882896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 12 00:00:00 EST 2006},
month = {Thu Jan 12 00:00:00 EST 2006}
}

Technical Report:

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  • Progress from the first quarter of activity on the project ''Design and Evaluation of Ionic Liquids as Novel CO{sub 2} Absorbents'' is provided. Major activities in three areas are reported: ''assembling equipment and a research team, compound synthesis and molecular modeling''. Nine new ionic liquid compounds have been made or acquired, and are in line for physical property testing to assess their potential for CO{sub 2} sequestration. Quantum mechanical calculations between CO{sub 2} and different ionic liquids have been conducted. The simulations have shed light on the nature of interactions between CO{sub 2} and the ionic liquids, and are providingmore » insight that will be used to suggest new compounds to be synthesized and tested.« less
  • Progress from the second quarter of activity on the project ''Design and Evaluation of Ionic Liquids as Novel CO2 Absorbents'' is provided. Major activities in three areas are reported: ''compound synthesis, property measurement and molecular modeling''. Two new ionic liquid compounds have been synthesized and characterized. Viscosities, densities and gas solubilities have been measured for several of the ionic liquids synthesized during Q1. Continued progress on computational modeling of the ionic liquids has been made.
  • Ionic liquids are a new and exciting class of compound that have the potential to overcome many of the problems associated with current CO{sub 2}-capture techniques. Ionic liquids (ILs) are organic salts that are liquid in their pure state near ambient conditions. ILs are regarded as potentially environmentally-benign solvents due to their immeasurably low vapor pressure, which essentially eliminates the opportunity for solvent release to the atmosphere. The goal of this project is to obtain a fundamental understanding of the solubility of CO{sub 2} and other components present in flue gas in ILs, with the practical objective of tailoring themore » properties of the liquid to maximize the engineering properties for this process. Our plan is to do this through a combination of synthesis and experimental measurements, molecular simulation and applications development. This third quarterly technical report (Q2 2005) describes the results of our work on this project from 01/01/2005 through the end of the third quarter (03/31/05).« less
  • Progress from the third quarter 2006 activity on the project ''Design and Evaluation of Ionic Liquids as Novel CO{sub 2} Absorbents'' is provided. Major activities in two areas are reported: property measurement and molecular modeling. We have measured CO{sub 2} solubility in an ammonium lactate ionic liquid. Previous work has shown that the lactate anion enables chemical complexation to occur. We hypothesized that the lactate anion would not be as effective in complexing when paired with an ammonium cation as compared to when it is paired with an imidazolium cation. The results confirm this. We also measured CO{sub 2} solubilitymore » in a functionalized ionic liquid containing an amine group. These so-called task specific ionic liquids (TSILs) are expected to have dramatically higher CO{sub 2} solubility than physical absorbents. We report isotherms as well as entropies and enthalpies of absorption for CO{sub 2} in one TSIL. CO{sub 2} solubilities are higher in this compound than in any previous IL we have observed. Finally, we also developed a new simulation method that will enable us to compute full isotherms of gases in ionic liquids. So far, we have tested the method against model systems and found it to be highly effective.« less