Biocarbonates Derived from CO2 and Terpenes: Molecular Design for Aqueous Mixture Treatment Driven by COSMO-RS
EntityUAM. Departamento de Ingeniería Química
PublisherAmerican Chemical Society
10.1021/acssuschemeng.2c02993ACS Sustainable Chemistry & Engineering 10.29 (2022): 9635-9643
Funded byThe authors are grateful to Ministerio de Ciencia e Innovación of Spain (projects PID2020-118259RB-I00 and PDC2021- 120881-I00) and Comunidad de Madrid (project P2018/ EMT4348) for financial support and Centro de Computación Científica de la Universidad Autónoma de Madrid for computational facilities. E.H. thanks Spanish Ministerio de Universidades for awarding an FPU grant FPU20/03198. R.S. thanks Ministerio Universidades for his Margarita Salas contract (CA1/RSUE/2021-00585)
ProjectGobierno de España. PDC2021-120881-I00
SubjectsBiocarbonate; CO conversion 2; COSMO-RS; Liquid-liquid extraction; Terpene; Química
Rights© 2022 The Authors
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
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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Google Scholar:Belinchón, Alejandro - Hernández Muñoz, Elisa - Vázquez, Javier - Santiago Lorenzo, Rubén - Moya Álamo, Cristian - Larriba, Marcos - Navarro Tejedor, Pablo - Palomar Herrero, José Francisco
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