In this work, the use of plant-derived raw materials,
such as terpenes,
gives great strength from a sustainability perspective and enables
dealing with the biocarbonate concept. Biocarbonates are produced
only from CO2 and residues or bio-derived compounds, describing
cycloaddition reactions that couple CO2 and a terpene,
the latter after epoxidation, avoiding environmental charges from
petroleum-derived epoxides. In this work, a comprehensive database
(derived from 30 terpenes) accounting bioepoxides and corresponding
biocarbonates was developed, by means of molecular simulation. Optimized
structures realized by the DFT method allow using a priori tools to
scan the possible applications of this new class of sustainable solvents.
Using a COnductor-like Screening Model for Realistic Solvents, different
biocarbonates were evaluated for their physical properties and capacity
to remove value-added or contaminant solutes from aqueous mixtures,
namely, furfural, phenolic compounds, and volatile fatty acids. It
was found that biocarbonates derived from terpenes generally present
a higher affinity for solutes in comparison with neat terpenes. Indeed,
biocarbonates allowed achieving the recovery of 99% of phenol, 98%
of furfural, and 87% of acetic acid, also pointing to an advantageous
scenario of higher boiling points and densities and comparable solvent
losses in the aqueous phase to terpenes.