RT Journal Article
T1 Role of Anions in 5-Hydroxymethylfurfural Solvation in Ionic Liquids from Molecular Dynamics Simulations
A1 Montes-Campos, Hadrián
A1 Méndez Morales, Trinidad
A1 Varela Cabo, Luis Miguel
A1 Ortuño Maqueda, Manuel Ángel
K1 Biomass
K1 Hydrogen bonds
K1 Ionic liquids
K1 Molecular dynamics
K1 Solvent effects
AB The proper selection of solvents for biomass upgrading is a crucial task as it should carefully balance the enhancement of reactivity with a facile product recovery. A challenging case is the conversion of glucose and fructose to 5-hydroxymethylfurfural (HMF). Ionic liquids (ILs) are often employed to boost the activity and selectivity of this process, although the isolation of HMF from the medium remains a major drawback. To investigate such solvent effects in a realistic (dynamic) environment, classical molecular dynamics (MD) simulations of HMF are performed in imidazolium-based ILs with different anions. Several parameters are identified that directly control HMF–anion interactions, which may hamper product separation, as well as HMF–HMF contacts, which can promote undesired side-reactions. These computational results would guide future high-throughput screenings of new and improved IL media
PB Wiley
YR 2022
FD 2022
LK http://hdl.handle.net/10347/29706
UL http://hdl.handle.net/10347/29706
LA eng
NO Advanced Theory and Simulations, 5 (2022). https://doi.org/10.1002/adts.202200522
NO This work was funded by the Spanish Ministry of Economy and Competitiveness (under projects MAT2017-89239-C2-1-P and PID2020-119116RA-I00) and by the Xunta de Galicia (ED431D 2017/06, ED431E 2018/08, GRC ED431C 2016/001, and GRC ED431C 2020/10). All these projects were partially supported by FEDER. H.M.C. thanks the USC for his “Convocatoria de Recualificación do Sistema Universitario Español-Margarita Salas” postdoctoral grant under the “Plan de Recuperación Transformación” program funded by the Spanish Ministry of Universities with European Union's NextGenerationEU funds. T.M.M. acknowledges her contract funded by the pilot program of the USC for the recruitment of distinguished research personnel—call 2021 under the agreement between the USC and the Santander Bank for 2021–2024. M.A.O. acknowledges the Xunta Distinguished Researcher program (ED431H 2020/21), the Xunta de Galicia (Centro singular de investigación de Galicia accreditation 2019–2022, ED431G 2019/03), and the European Union (European Regional Development Fund – ERDF) for funding. He also acknowledges CESGA (“Centro de Supercomputación de Galicia”) for providing computational resources
DS Minerva
RD 25 abr 2026