In order to facilitate a robust and sustainable bioeconomy, it is essential that abundant biopolymers in plant cell walls can be separated and utilized as feedstocks for industrial processes. However, interactions between the biopolymers that make up the cell wall have led to tremendous recalcitrance that has impeded biomass utilization. Despite their close proximity within secondary plant cell walls, the interactions between lignin and cellulose polymers have remained stubbornly unresolved. The computational microscope offered by molecular simulation techniques is uniquely suited to study the molecular details that lead to specific lignin-cellulose interactions. Building on top of prior work studying lignin-cellulose interactions in aqueous solution, we are applying the same molecular simulation techniques to quantify the solvent impact on lignin-cellulose interactions. By assessing the bound and unbound probabilities of small lignin molecules to crystalline cellulose surfaces during equilibrium simulations, we can determine the binding free energy for lignin to cellulose for a range of different organic solvent environments, thereby quantifying the change in lignin-cellulose interactions within organosolv contexts.

Quantifying solvent impacts on lignin-cellulose interactions in diverse solvents

ACS Fall 2021

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