Here, we use molecular dynamics simulations to evaluate the behavior of toluene (TOL) and p-xylene (XYL) within three different solvents: n-hexane (HEX), n-heptane (HEP), and a thermally-robust ionic liquid (triphenyl-p-phenyl sulfonyl phenyl phosphonium + bis(trifluoromethylsulfonyl)imide (TPSP + Tf2N)). Several different temperatures are explored, while the solvation structures, energetics, and dynamics of TOL and XYL are evaluated. The solvation free energy (ΔGsolv) and transfer free energy (ΔGtransfer) of TOL and XYL are calculated using thermodynamic integration (TI). The transfer free energy of XYL from HEP/HEX to TPSP + Tf2N is more favorable than that of TOL over the entire temperature range, while the transfer of both TOL and XYL becomes less favorable as the temperature increases. The diffusion rates of TOL and XYL are lower in the ionic liquid when compared to HEP and HEX, but the thermal stability of TPSP + Tf2N may allow for higher operating temperatures and accelerated mass transport rates. © 2020 Elsevier Ltd

Praveenkumar Sappidi

Department of Chemical Engineering

IIT Jodhpur

B.D. Rabideau

C.H. Turner

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Journal	Data powered by TypesetChemical Engineering Science
Publisher	Data powered by TypesetElsevier Ltd
ISSN	00092509