Ionic liquids are substances that are composed entirely of ions. Negligible vapor pressures and the availability of a large number of cations and anions to tune physicochemical and biological properties for a given chemical process have been the primary drivers for research in this field over the last two decades. Majority of these investigations have focused primarily on elucidating changes in the properties of pure ionic liquids by altering the cation, anion or substituents on the ions. Another approach to expanding the range of available ionic liquids is to form ionic liquid-ionic liquid mixtures. From a thermodynamic point of view, the knowledge of the extent of non-ideality for these binary ionic liquid mixtures and the molecular level details enable a priori prediction of thermophysical properties of ionic liquid mixture. In this poster, we will elucidate, with the aid of molecular simulations, that the difference in the molar volumes of the ionic liquids forming the mixture and difference in the hydrogen bonding ability of the anions can serve as a metric for the prediction of non-ideality in the binary ionic liquid systems. Such non-idealities are quantified in terms of the local structural organization of anions around the cation. We will further demonstrate that the presence of non-idealities in the local structural organization leads to the molecular-level mechanism for CO2in ionic liquid mixtures that is different from that in the pure ionic liquids.

Identifying metrics governing the non-native structure evolution in ionic liquid-ionic liquid mixtures from molecular simulations

2019 Fall National Meeting

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