The impact of methanol mass transport on its conversion for the production of hydrogen and oxygenated reactive species in sono-irradiated aqueous solution.

This study aims principally to assess numerically the impact of methanol mass transport (i.e., evaporation/condensation across the acoustic bubble wall) on the thermodynamics and chemical effects (methanol conversion, hydrogen and oxygenated reactive species production) of acoustic cavitation in sono-irradiated aqueous solution.

Effect of isopropyl side chain branching and different anions on electronic structure, vibrational spectra, and hydrogen bonding of isopropyl-imidazolium-based ionic liquids: Experimental and theoretical investigations.

In the present work, four branched methylated, 1,2-dimethyl-3-isopropyl-imidazolium (i-[CDmim]) and protonated,1-methyl-3-isopropyl-imidazolium (i-[Cmim])-based ionic liquids (ILs) with varying anion (Br, BF, PF, and NTf) were synthesized and investigated by NMR, infrared (IR) and Raman spectroscopy. Based on infrared and Raman spectroscopy, complete vibrational assignments have been performed. The IR and Raman analysis revealed that the vibrational spectra are virtually unaffected upon methylation, while significant frequency changes were observed by changing anion.

Thermal Decomposition, Low Temperature Phase Transitions and Vapor Pressure of Less Common Ionic Liquids Based on the Bis(trifuoromethanesulfonyl)imide Anion.

Four ionic liquids (ILs) based on the bis(trifluoromethanesulfonyl)imide (NTf) anion were synthesized and characterized concerning their thermal stability, the occurrence of low temperature phase transitions and their volatility. All these physical quantities are highly important for possible applications. Both monocationic and dicationic ILs were considered.

Cluster Formation through Hydrogen Bond Bridges across Chloride Anions in a Hydroxyl-Functionalized Ionic Liquid.

Several recent studies of hydroxyl-functionalized ionic liquids (ILs) have shown that cation-cation interactions can be dominating these materials at the molecular level when the anion involved is weakly interacting. The hydrogen bonds between the like ions led to the formation of interesting chain-like, ring-like, or distinct dimeric (i. e.

Clusters of the Ionic Liquid 1-Hydroxyethyl-3-methylimidazolium Picrate: From Theoretical Prediction in the Gas Phase to Experimental Evidence in the Solid State.

Interonic interactions determine the macroscopic properties of ionic liquids (ILs). Hence, unravelling the relationships between the microscopic and macroscopic scales is key for rational design. Combining density functional theory (DFT) calculations of isolated ion pairs and vibrational spectroscopy of the condensed phase (fluid or solid) has become a very common approach.

DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands.

The electronic structures and spectroscopic properties of two complexes [M(pic)] (M = Ir, Rh) containing picolinate as bidentate ligands have been calculated by means density functional theory (DFT) and time-dependent DFT/TD-DFT using three hybrid functionals B3LYP, PBE0 and mPW1PW91. The PBE0 and mPW1PW91 functionals, which have the same HF exchange fraction (25%), give similar results and do not differ drastically from B3LYP results. Calculated geometric parameters of the complexes are in good agreement with the available experimental data.

Acoustic cavitation in 1-butyl-3-methylimidazolium bis(triflluoromethyl-sulfonyl)imide based ionic liquid.

In this work, a comparison between the temperatures/pressures within acoustic cavitation bubble in an imidazolium-based room-temperature ionic liquid (RTIL), 1-butyl-3-methylimidazolium bis(triflluoromethyl-sulfonyl)imide ([BMIM][NTf]), and in water has been made for a wide range of cavitation parameters including frequency (140-1000kHz), acoustic intensity (0.5-1Wcm), liquid temperature (20-50°C) and external static pressure (0.7-1.