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Ionic liquids screening for lignin dissolution: COSMO-RS simulations and experimental characterization
Yu, Ke1,2; Ding, Wei-Lu2; Lu, Yumiao2; Wang, Yanlei2,3; Liu, Yanrong2; Liu, Guangyong2; Huo, Feng2,3; He, Hongyan2,3,4
2022-02-15
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume348Pages:8
AbstractAs the second most abundant terrestrial polymer, lignin has emerged as a major sustainable source for the production of fuels, chemicals, and materials. However, efficient screening of solvents for lignin dissolving faces great challenges. In this work, COSMO-RS was used to screen 3886 ionic liquids (ILs) composed of 58 cations and 67 anions, to find out the most effective ones for lignin dissolving by considering the critical items of logarithmic infinite dilution activity coefficient (ln gamma(infinity)) and sigma-profiles. The substantial improvement of lignin dissolution was achieved in [PMpyrr][OAc] IL by both simulations and experiments validations. Moreover, it was found that the anions dominate the dissolution process and the strongly polar anions exhibit better dissolution ability. Furthermore, the underlying mechanism originated from the hydrogen bond (H-bond) between ILs and lignin was also revealed and systemically analyzed from donor and acceptor ability, indicating that high lignin solubility is reached in the ILs with stronger ability to form H-bond acceptors. This work leads to possible ways toward developing more selective and efficient lignin dissolution methods based on solvent properties. (C) 2021 Elsevier B.V. All rights reserved.
KeywordCOSMO-RS Ionic liquids (ILs) Lignin Hydrogen bond (H-bond)
DOI10.1016/j.molliq.2021.118007
Language英语
WOS KeywordPHYSICOCHEMICAL PROPERTIES ; KRAFT LIGNIN ; CELLULOSE ; BIOMASS ; LIGNOCELLULOSE ; SOLVENT ; PRETREATMENT ; SOLUBILITY ; EXTRACTION ; PREDICTION
Funding ProjectNational Natural Science Foundation of China[21922813] ; National Natural Science Foundation of China[21736003] ; National Natural Science Foundation of China[21921005] ; Youth Innovation Promotion Association CAS[2021046]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Youth Innovation Promotion Association CAS
WOS IDWOS:000754612900001
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/52158
Collection中国科学院过程工程研究所
Corresponding AuthorHuo, Feng; He, Hongyan
Affiliation1.Shenyang Univ Chem Technol, Sch Chem Engn, Shenyang 110142, Liaoning, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Yu, Ke,Ding, Wei-Lu,Lu, Yumiao,et al. Ionic liquids screening for lignin dissolution: COSMO-RS simulations and experimental characterization[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,348:8.
APA Yu, Ke.,Ding, Wei-Lu.,Lu, Yumiao.,Wang, Yanlei.,Liu, Yanrong.,...&He, Hongyan.(2022).Ionic liquids screening for lignin dissolution: COSMO-RS simulations and experimental characterization.JOURNAL OF MOLECULAR LIQUIDS,348,8.
MLA Yu, Ke,et al."Ionic liquids screening for lignin dissolution: COSMO-RS simulations and experimental characterization".JOURNAL OF MOLECULAR LIQUIDS 348(2022):8.
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