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

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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 CO2 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 CO2 capture but has application in many technological fields.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2013
Language
English
Article Type
Article
Citation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.15, no.9, pp.3264 - 3272

ISSN
1463-9076
DOI
10.1039/c3cp43923b
URI
http://hdl.handle.net/10203/175101
Appears in Collection
CBE-Journal Papers(저널논문)
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