Simulation of ionic-liquid extractive purification process of thiophene and m-xylene from their mixture with n-hexane by the molecular dynamics method

Abstract

This paper deals with the results of simulation of extractive purification process of model diesel fuel (the mixture of n-hexane with thiophene and m-xylene) by molecular dynamics simulation using N-methylpyrrolidinium acetate ionic liquid as an extractant. The extractive purification process was simulated for several model fuel systems with different concentrations of sulfur and aromatic containing components. The ionic liquid exhibits high extractive ability, the degrees of desulfurization and dearomatization reach 85–90 and 60[Formula: see text]wt.%, respectively. The results were proved by experimental studies of a mixture by the ionic liquid. After 1[Formula: see text]h of contact of the ionic liquid and the model mixture, the degree of purification against thiophene was 94.2[Formula: see text]wt.%.