Abstract
The dual regulation of water on lignin in ionic liquids was studied at the molecular level by molecular dynamics simulation. The simulation results show that a small amount of water will destroy the ion association in ionic liquids, that is, it will produce more free anions and cations. The free ions around lignin are conducive to the dissolution of lignin. On the contrary, excess water will seriously solvate anions and cations. By changing the number of lignin clusters, it is more intuitive to observe that the dissolution of lignin in ILs containing a small amount of water is stronger than that in pure IL, however, the dissolution ability of lignin is reduced after adding a large amount of water in ILs. It is concluded that with the increase of water content, water changes from co-solvent to anti-solvent in the dissolution process. This study provides ideas for the design of IL-water system for economic pretreatment of biomass.
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