Benzene-hexane separation by room temperature ionic liquid: a molecular dynamics simulation study

In this study, benzene extraction from benzene-hexane mixture in room temperature [Emim][NTf2] ionic liquid (IL) has been studied by employing molecular dynamics simulation. We observed that [Emim][NTf2] IL can extract benzene from benzene-hexane mixture efficiently and effectively even if it is present at < 10 wt%. The extraction of benzene from the benzene-hexane mixture is characterized from calculation of distribution coefficient (β) and selectivity (S). An important rational behind the benzene extraction by IL is observed that benzene-cation interactions are stronger than benzene-anion interactions, which is also supported by the DFT calculations.