Molecular Simulation in Bioenergy

Lignocellulosic biomass has the potential to be an abundant, renewable source material for the production of biofuels and other bioproducts. The industrial process normally involves thermochemical pretreatment to improve cellulose accessibility to hydrolytic enzymes. However pretreated biomass exhibits recalcitrance to hydrolysis, posing a significant barrier in the cost-effective industrial bioproduct production. The physical origins of the recalcitrance of pretreated biomass to enzymatic hydrolysis can be rationalized by examining four physical processes:

1. Changes in cellulose structure
2. The temperature dependence of the structure and dynamics of lignin, closely associated with changes in biomass during pretreatment.
3. The structure of lignin aggregates that hinder the cellulolytic enzymes.
4. The association of lignin with crystalline and non-crystalline cellulose. Here we report on a combination of computer simulations and neutron scattering experiments that examine in detail these processes.