No abstract

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.