Deep
eutectic solvents (DESs) are an experimentally proven and
attractive solvent in the field of green chemistry for aromatic extraction
from a mixture of aliphatic–aromatic mixtures. The current
work reports a multiscale strategy using quantum chemical calculations,
thermodynamic models, process simulation, and multiobjective optimization
for the simultaneous production of high-purity hexane and aromatic
removal using the DES methyl triphenyl phosphonium bromide/ethylene
glycol (1:4). Initially the phase equilibrium data have been benchmarked
through the continuum solvation-based COSMO-SAC model, which has a
root-mean-square deviation of 5.81%. Thereafter, a conceptual multiloop
extraction and solvent recovery process has been developed and simulated
that incorporates sensitivity analysis to analyze the impact of different
process parameters on the system. These parameters, namely, annualized
capital cost, benzene content in the hexane product stream, and hexane
recovery, have been further formulated as three separate objective
functions to be optimized using a nondominated sorting genetic algorithm.
After optimization, a series of solutions have been obtained from
the Pareto front. The results provide 92% hexane recovery with a benzene
concentration of less than 50 ppm. This shall enable the industrial
production of high-purity hexane using efficient and sustainable green
solvents.