Chapters authored
Evaluation of Solution Thermodynamic Properties of Mixed Ionic Liquids at Different Temperatures (293.15–343.15) K
The solution thermodynamic properties of mixed ionic liquids such as density, excess molar volume, partial molar volume and apparent molar volume are highly influential on the design of an effective separation unit and in the optimization of operating parameters like pressure, temperature and concentration for the separation processes. Therefore, it could be better to do a prior experimental study on of the solution thermodynamic properties of mixed ionic liquids at different temperatures for the whole mole fractions rather than doing separation characterization studies like selectivity, efficiency, distribution coefficient and performance index. In addition, the recovery and regeneration of ionic liquids also challenge researchers and separation scientists in several fields of applications. Therefore, in this chapter, density of pure 1-butyl-3-methyl imidazolium bis(trifluoromethylsulfonyl) imide {[BIMIM][NtF2]}, 1-ethyl-3-methylimidazolium ethyl sulfate {[EMIM][ESO4]}, 1-ethyl-3-methylimidazolium hydrogen sulfate {[EMIM][HSO4]} and 1-butyl-3-methylimidazolium acetate {[BMIM][OAc]} and its binary mixtures have been measured at T (293.15–343.15) K. From the measured densities, isobaric expansivity, excess molar volume, partial molar volume, excess partial molar volume, and apparent molar volume have been calculated. Results were discussed in terms of physical interaction, chemical interaction and structural orientation at molecular level and their temperature and composition dependency.
Part of the book: Laboratory Unit Operations and Experimental Methods in Chemical Engineering
DFT Study on Interaction of Estrone and Imidazolium-Based Hydrophobic Ionic Liquids
Affinity of estrone on imidazolium-based hydrophobic ionic liquids was computed at the B3LYP/6-31G(d) level. Columbian interactions and other closed-shell interactions, in general, were observed to be pivotal to the binding of the EDC species on visualizing the optimized structures as well as probing the proximity of electronegative and electropositive groups between estrone and ionic liquids. The interaction strength was also studied using calculation of binding energy values of each system. [BMIM]+[PF6]− was found to be the most binding ionic liquid. Estrone was found to be highly bonded in the vicinity of [PF6]− species with a binding energy of −9.57 kcal/mol. The Ionic Liquids under study, [BMIM]+[NTF2]− and [BMIM]+[BF4]−, also illustrated promising binding nature with binding energies of −7.63 and −8.61 kcal/mol. AIM analysis was carried out to validate the nature of intermolecular interactions by calculating the topological properties at (3,−1) bond critical points.
Part of the book: Advances in Quantum Communication and Information