At the molecular-level, the structural and mechanical properties of plant cell walls are determined by the stiffness of matrix plant co-polymers and their interactions of with cellulose. The stiffness of hemicelluloses and lignin is influenced by their chemical composition, temperature and solvent condition. We present molecular dynamics (MD) simulation and small-angle neutron scattering (SANS) experiments that quantify the stiffness of xylan hemicellulose and lignin. We find that increased arabinose substitution makes xylan more rigid and decreases binding to cellulose. For lignin, changing the solvent from pure water to a tetrahydrofuran-water co-solvent used in pretreatment of biomass renders lignin more flexible and decreases its binding to cellulose. Our study provides a description of the molecular flexibility of plant biopolymers and their interactions with cellulose

Flexibility of xylan and lignin and its effect on interaction with cellulose

2019 Spring National Meeting

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