Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
- Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engingeering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Univ. of Pittsburgh, PA (United States). Dept. of Chemistry
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); URS Corporation, South Park, PA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Div.
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.
- National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Carnegie Mellon Univ., Pittsburgh, PA (United States)
Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquid properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.
- Research Organization:
- National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
- Sponsoring Organization:
- USDOE Office of Fossil Energy (FE)
- DOE Contract Number:
- FE0004000
- OSTI ID:
- 1115404
- Report Number(s):
- DOE/UNIV-PUB-2
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP (Print), Vol. 19, Issue 9; ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
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