Azolides (aprotic, heterocyclic anions) are a promising class of ionic liquids with tailorable characteristics for CO2 capture.  Most computational simulation to date has focused on the influence of the azolide structure and substituents on CO2 binding.  Here we report first-principles molecular dynamics simulations to explore the influence of the cation on azolide-CO2 binding.  We show that the cation can strongly influence both the absorption strength and even the nature of the product.  First-principles potential of mean force (PMF) calculations quantify these effects and give results in good agreement with available experiment from the Brennecke group.

Computational insights into CO<sub>2</sub> adsorption in azolide ionic liquids

247th National Meeting (2014)

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Computational insights into CO2 adsorption in azolide ionic liquids

Computational insights into CO₂ adsorption in azolide ionic liquids