Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening

• Published in: Computers & chemical engineering Vol. 191; p. 108835
• Main Authors: Tuppurainen, Ville, Fleitmann, Lorenz, Kangas, Jani, Leonhard, Kai, Tanskanen, Juha
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01-12-2024
• Subjects: Conceptual process design; COSMO-RS predictive thermodynamics; Furfural oxidation; Hydrogen peroxide; Solvent screening; MIBK; MTHF; Furf; psat; Hydrogen peroxide; TS-1; Conceptual process design; B-V; ṁi; Furfural oxidation; BDO; Δhvap; H2O2; MTBE; VLE; COSMOCAMPD; GBL; SHE; wi; Solvent screening; THF; Ḟextr; NRTL; CPME; GC; RBM; HMF; Solv; Ṡmin; TAME; H2O; ForAc; CAMD; LCA; SucAc; CAMPD; LCF; Fnone; PSS; TAA; COSMO-RS predictive thermodynamics; Qreb; MIBC; COSMO-RS
• ISSN: 0098-1354
• DOI: 10.1016/j.compchemeng.2024.108835

•Conceptual process coupling furfural extraction, oxidation using H2O2 and product recovery.•Screening of solvent candidates utilizing predictive quantum chemistry-based COSMO-RS.•Ranking based on process-level energy consumption from pinch-based process models.•Conceptual process outperforms reference water-based process in energy consumption.•Promising solvent candidates for more demanding experimental or computational efforts.
Liquid phase oxidation of furfural using hydrogen peroxide offers a promising route for bio-based C4 furanones and diacids; however, only dilute water-based process designs have been previously suggested that have limited techno-economic potential. In this study, a conceptual process design is presented, where aqueous furfural is extracted using an organic solvent, coupled with peroxide oxidation and product recovery in the presence of the solvent. To address the problem of solvent selection, the COSMO-RS-based solvent screening framework is applied, where quantum mechanics-based thermodynamics are utilized in pinch-based process models. About 2500 solvent candidates were identified as feasible. Focusing on a set of 400 solvent candidates revealed energy consumption values (Qreb,tot/ṁprod recov) between approximately 2 MWh/tonne and 33 MWh/tonne, signifying the potential of the solvent-based process in outperforming the reference aqueous process (49.4 MWh/tonne). The study provides potential solvent candidates and future directions to consider in more costly computational and experimental efforts.
[Display omitted]