COSMO-RS-Guided Selection of DES for the Delignification of Sugar Cane Bagasse Allowing the Integrated Recovery of Holocellulose and Functionalized Lignin
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide A major challenge in biomass valorization is achieving selective lignocellulose fractionation under mild and sustainable conditions, enabling the recovery of both holocellulose and lignin. Deep eutectic solvents (DES) offer tunable and greener alternatives to conventional pretreatments. This study aimed to develop a dual-valorization strategy for sugar cane bagasse by combining COSMO-RS-guided DES selection with optimized delignification to simultaneously obtain high-purity holocellulose and functionalized lignin. A total of 47,080 DES combinations were screened, identifying diethylene glycol dimethyl ether:ethanolamine (DGDE:ET), acidified with p-toluenesulfonic acid (PTSA), as the most promising solvent. The performance of the selected DGDE:ET+PTSA system was benchmarked against conventional 3% w v –1 NaOH extraction and ET+PTSA solvents, and the recovered holocellulose and lignin fractions were systematically characterized through compositional, elemental, and spectroscopic analyses to elucidate structural differences and assess fractionation efficiency. Response surface methodology enabled optimization under mild conditions (DGDE molar fraction 0.10, 100 °C, 0.03 mol L –1 PTSA, 90 min, S/L = 1:10), yielding holocellulose-rich solids containing up to 88.9 ± 2.6% holocellulose for derinded bagasse (SGB), comparable to or better than alkaline pretreatment at less corrosive conditions. The DES was also effective for rind-containing bagasse (SGB-C). Lignin recovered from DES extracts exhibited O/N/S functionalization and achieved complete removal of 2,4-dichlorophenoxyacetic acid at near-neutral pH, outperforming Klason lignin, alkaline lignin, holocellulose, bagasse, and biochars. This dual-stream recovery supports an integrated biorefinery pathway that provides high-purity holocellulose for downstream valorization and chemically functionalized lignin for environmental remediation, contributing to more sustainable and circular biomass utilization.
Language: English
Subfield: Biomedical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Funders: Coordenação de Aperfeiçoamento de Pessoal de Nível Superior, Conselho Nacional de Desenvolvimento Científico e Tecnológico, Financiadora de Estudos e Projetos, Fundação de Amparo à Pesquisa do Estado de Minas Gerais, Ministério da Ciência, Tecnologia e Ensino Superior, Universidade Federal de Lavras, Universidade Federal de São João del-Rei, Centro de Investigação em Materiais Cerâmicos e Compósitos, Fundação para a Ciência e a Tecnologia
Awards: G1091387566, G116629194, G1366726284, G1426168670, G1737780260, G1918496035, G2599605669, G2845679602, G3004666440, G3144760282, G3283876815, G335164730, G3366069270, G343334905, G3745110441, G3967882223, G404710190, G4284814198, CICECO-Instituto de Materiais de Aveiro, G4471511793, G4560261267, G4584024851, G4874467631, CICECO – Instituto de Materiais de Aveiro, G5553404468, PRODUÇÃO AGROPECUÁRIA E ENERGIAS RENOVÁVEIS: INTERNACIONALIZAÇÃO COM FOCO EM AÇÕES SUSTENTÁVEIS, G6199579255, REDE MINEIRA PARA VALORIZAÇÃO DE RESÍDUOS - REMIVAR, Promovendo a sustentabilidade na reciclagem de plásticos: Utilização de eco-solventes para remover aditivos e melhorar a despolimerização enzimática, G6815844370, G6997658380, G7403097962, G7979112255, G8222313181, G8413457991
OpenAlex ID: W7154162710