Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Journal Article · Tue Jan 01 04:00:00 EST 2013 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/c3cp43923b· OSTI ID:1129772

Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan; Albenze, Erik; Thompson, Robert L.; Kim, Jihan; Haranczyk, Maciej; Nulwala, Hunaid B.; Luebke, David R.; Smit, Berend

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 Laboratory (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: 1129772
• Report Number(s): A-CONTR-PUB--027
• Journal Information: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Issue: 9 Vol. 15; ISSN 1463-9076; ISSN PPCPFQ
• Publisher: Royal Society of Chemistry
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Force field
ionic liquid
structure-property relationship
triazolium