Deep eutectic solvents (DESs) are one of the most interesting
research
subjects in green chemistry nowadays. Due to their low toxicity, simple
synthesis, and lower prices, they have gradually taken the place of
other green solvents such as ionic liquids (ILs) in sustainable processes.
However, problems such as high viscosity and high polarity limit the
applications of DESs in areas such as extraction, catalysis, and biocatalysis.
In this work, we introduce and evaluate the potential application
of scCO2/DES for the first time. Molecular dynamics simulations
were used to examine the phase behavior, polarity, molecular mobilities,
and microstructure of this system. Results show that CO2 molecules can significantly diffuse to the DES phase, while DES
components do not appear in the scCO2 phase. The diffused
CO2 molecules significantly enhanced the molecular mobility
of the DES components. The presence of CO2 molecules changes
the DES polarity so that hexane can be solubilized and dispersed in
the DES phase. Radial distribution functions show that the solubilized
CO2 molecules have negligible effects on the microstructure
of DES. It was shown that chloride and urea are the main interaction
sites of CO2 in DES. The results of this study show that
scCO2/DES as a new class of green and versatile solvents
can open a new promising window for research in sustainable chemistry
and engineering.