Mercury and numerous mercury-containing compounds are neurotoxins and, hence, of high priority for environmental monitoring. Ionic liquids have garnered attention as promising candidates for mercury capture due to their relatively low volatility and good solvation characteristics for polar compounds. However, potentially safer and more cost effective solutions, such as deep eutectic solvents (DESs), have remained largely unexplored. Here, first principles molecular dynamics simulations are utilized to explore the behavior of mercury dissolved in a DES formed by the 1:2 mixture of choline chloride/urea. Structure and short-time dynamics of the pure DES and the solvated mercury will be discussed.

First-principles molecular dynamics studies of mercury solvation in a deep eutectic solvent

251st National Meeting (2016)

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