Ionic liquids can be used as eco-friendly extractive solvents for the purification of fuels from various nitrogen and sulfur-based compounds. Due to the many possible combinations of ionic liquids, <i>a priori</i> computational studies can inform which ionic liquids should be synthesized in the lab for further applications. In this study, we have designed new amphiphilic ionic liquids derivatives, and we have tested these novel compounds for potential use in diesel purification. The Conductor-like Screening Model for Real Solvents (COSMO-RS) was used to examine molecular surface charge density of the ionic liquids, and their liquid-liquid equilibria, liquid extraction potential, and infinite dilution activity coefficients with a variety of nitrogen and sulfur compounds in simulated petroleum were predicted. We further examined the gelation properties of these ionic liquids with molecular solvents such as acetone, dimethylsulfoxide, ethanol, and BMIM bistriflimide, and the extraction abilities of these gels were assessed. Finally, the structural aspects of the liquid-liquid interface in extraction systems were explored through molecular dynamics simulations. These computational studies have identified novel ionic liquids and gels that show potential to be used as green solvents in the extraction of harmful compounds from petroleum products with high specificity. The results from COSMO-RS were further validated experimentally.

Investigation of new ionic liquid derivatives as extractive green solvents for predicting extraction efficiency of nitrogen and sulfur compounds

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.