Effect of Solvents on Lignin-Surface Interactions via Molecular Dynamics Simulations.

ABSTRACT: Lignin, an essential building block of lignocellulosic biomass, is a potential abundant source of aromatic monomers for the polymer and chemical industry. Reductive catalytic fractionation (RCF) is one promising process that can produce high yields of phenolic monomers and oligomers from lignin under different catalytic conditions. An important choice in optimizing RCF is the selection of solvent; however, detailed insights into the effects of solvent on lignin behaviors and interactions remain limited. In this work, we perform all-atom molecular dynamics simulations to study the solvation of lignin, solvent-mediated conformational changes, and the interaction of solvated lignin oligomers with model surfaces. We focus on the behavior of an oligomeric lignin model compound in methanol, etha

SUBMITTER: Rajbangshi J 

PROVIDER: S-EPMC12503381 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature