Multiscale molecular simulations for the solvation of lignin in ionic liquids.

ABSTRACT: Lignin, the second most abundant biopolymer found in nature, has emerged as a potential source of sustainable fuels, chemicals, and materials. Finding suitable solvents, as well as technologies for efficient and affordable lignin dissolution and depolymerization, are major obstacles in the conversion of lignin to value-added products. Certain ionic liquids (ILs) are capable of dissolving and depolymerizing lignin but designing and developing an effective IL for lignin dissolution remains quite challenging. To address this issue, the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) model was used to screen 5670 ILs by computing logarithmic activity coefficients (ln(γ)) and excess enthalpies (H^E) of lignin, respectively. Based on the COSMO-RS computed thermodynamic prop

SUBMITTER: Mohan M 

PROVIDER: S-EPMC9822913 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature