Jelliarko Palgunadi

Ether-functionalized ionic liquids as highly efficient SO2 absorbents

Room temperature ionic liquids (RTILs), ether-functionalized imidazolium methanesulfonates, exhibit extremely high SO2 solubility, at least 2 moles of SO2 per mole of RTIL at 30 °C and at atmospheric pressure. The solubility of SO2 in these RTILs increases with increasing number of tethered ether oxygen atoms and also with the pressure rise. FT-IR spectroscopic and quantum mechanical calculation results show that such high SO2 solubility is originated from the combined interactions of SO2 with methanesulfonate anion and ether oxygen atom or atoms on the imidazolium ring. The absorbed SO2 gas can be readily and completely desorbed from the RTILs by heating at 100 °C in a N2 flow, thereby allowing the RTILs to be reused up to 5 cycles without loss of their initial capacity.

Prediction of binding bond energy between phosphorous-based ionic liquids and CO2. Assessment of the CO2–anion interactions

The absorption of carbon dioxide (CO2) in phosphorous-based ionic liquids was studied theoretically by the molecular modeling ab initio density functional theory (dispersion-corrected B3LYP) and second-order Møller-Plesset perturbation methods. Several types of phosphate- and phosphite-based anions were employed and the calculation results were compared with recent published papers. The interaction energy between CO2 and anion, following the result of Bhargava and Balasubramanian, was calculated in order to have a better understanding on the effect of different functional groups on the interaction between CO2 and anion. The computational results indicated that the molar volume of the anion molecules played an important role on the absorption mechanism of CO2 due to the CO2-philicity of carbonyl and alkyl groups.

The Vibrational Infrared Spectra of 1-Methyl-3-methylimidazolium Dimethylphosphate. Is the Dispersion-Corrected Functional Important in Intermolecular DFT Calculation of Ionic Liquids?

ABSTRACT The vibrational infrared spectra of 1-methyl-3-methylimidazolium dimethylphosphate [MMIM][Me2PO4] have been studied using the ab initio density functional theory (DFT) method. The purpose of this study is to analyze and compare experimental and computed infrared spectra of the ionic liquid. Four DFT functionals with dispersion correction scheme, i.e., the dispersion-corrected B3LYP (B3LYP-D), PW91, PBE0, and M052X, were employed in order to have better prediction of some week bonds, which could be presented in the anion-cation interaction of the ionic liquid [MMIM][Me2PO4] complex.