4.7 Article

DMSO/IL solvent systems for cellulose dissolution: Binary or ternary mixtures?

期刊

JOURNAL OF MOLECULAR LIQUIDS
卷 345, 期 -, 页码 -

出版社

ELSEVIER
DOI: 10.1016/j.molliq.2021.117810

关键词

Solvation behaviour; Water effect; Intermolecular interaction; NMR; Molecular dynamics simulation

资金

  1. Ministry of Science, Technology and Higher Education, Portugal for National Funds
  2. European Social Funds
  3. Fundacao para a Ciencia e a Tecnologia (FCT), Portugal [SFRH/BD/133447/2017]
  4. FCT, Portugal [PTDC/QUI-QFI/31508/2017, ROTEIRO/0031/2013 -PINFRA/22161/2016]
  5. FEDER through COMPETE 2020
  6. POCI
  7. PORL
  8. FCT through PIDDAC
  9. PTNMR
  10. FEDER
  11. European funds through COMPETE 2020
  12. FCT through PIDDAC [POCI-01-0145-FEDER-007688, UIDB/50025/2020-2023, UIDB/00100/2020]
  13. Fundação para a Ciência e a Tecnologia [PTDC/QUI-QFI/31508/2017, SFRH/BD/133447/2017] Funding Source: FCT

向作者/读者索取更多资源

This study has found a new theory for the solvation ability of cellulose in IL/DMSO/H2O systems, based on the relationship between water's proton chemical shift and the molar fraction of the mixture components. Within a specific IL/DMSO/H2O ratio range, interactions between components are maximized, while outside of this range, interactions are no longer detected.
The mechanism of cellulose dissolution in ionic liquid (IL)/dimethyl sulfoxide (DMSO) solvent systems has attracted much attention due to the possible replacement of synthetic materials. However, the solvent behaviour is not completely understood. This work has found an explanation for the solvent behaviour in cellulose dissolution, considering the almost unavoidable presence of the water. Ternary [C(4)mim] Cl/DMSO/H2O mixtures were studied with Nuclear Magnetic Resonance experiments and molecular dynamics simulations to explore IL/molecular solvents interactions and disclose the water interactions in these complex media. Titration of binary and ternary solvent systems with water and DMSO disclosed a relation between water's proton chemical shift and the molar fraction of the mixture components, creating an unprecedent theory to predict the cellulose solvation ability. A ``working range for IL/DMSO/H2O ratio was observed, tested in cellulose dissolution, and rationalized using cellobiose interaction. Within this solvent ratio, the interactions between components are maximized, being switched on, while out of the range, the interactions are no longer detected. (C) 2021 Elsevier B.V. All rights reserved.

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