MD Simulations of Delignification in Lignin-Cellulose Complexes

This presentation explores the role of molecular dynamics simulations in understanding the delignification of lignocellulosic biomass using TEACl-based deep eutectic solvents (DES). Key findings highlight the efficiency of optimized DES formulations, such as TEACl:LAC:BDO, in disrupting lignin-cellulose complexes. The study emphasizes the influence of hydrogen-bond dynamics, viscosity, and ionic interactions on solvent performance. Insights provide a foundation for designing sustainable,...