Biocarbonates Derived from CO2 and Terpenes: Molecular Design for Aqueous Mixture Treatment Driven by COSMO-RS
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 CO2and residues or bio-derived compounds, describing cycloaddition reactions that cou...
| Autores: | , , , , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2022 |
| País: | España |
| Recursos: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/704335 |
| Acesso em linha: | http://hdl.handle.net/10486/704335 https://dx.doi.org/10.1021/acssuschemeng.2c02993 |
| Access Level: | acceso abierto |
| Palavra-chave: | Biocarbonate CO conversion 2 COSMO-RS Liquid-liquid extraction Terpene Química |
| Resumo: | 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 CO2and residues or bio-derived compounds, describing cycloaddition reactions that couple CO2and 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 |
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