Molecular dynamics simulations to separate benzene from hydrocarbons using polar and ionic liquid solvents

Abstract Molecular dynamics (MD) simulations are performed to study benzene extraction from dodecane using polar and ionic liquids solvents in a liquid/liquid equilibrium. Solvents that contain a ring structure with one and two nitrogen atoms are analyzed. Polar solvents are pyrrolidone, N-methylpyrrolidone (NMP) and pyridine while ionic solvents are 1-butyl-1-methylpirrolidonium dicyanamide [BMpyr][DCA], 1-butyl-3-methylimidazolium hexafluorophosphate [BMIM][PF6] and 1-ethyl-3-methylimidazolium hexafluorophosphate [EMIM][PF6]. Results, based on density profiles analysis, show that all polar solvents studied in this work are able to absorb benzene. The [BMpyr][DCA] extracts much more benzene from the non-polar liquid than [BMIM][PF6] and [EMIM][PF6]. The [BMpyr][DCA] has slightly less affinity for benzene than the organic solvents. The partitioning of benzene between the coexisting phases was calculated.