National Center for Computational Sciences

Principal Investigator: Jeremy Smith

Affiliation: Oak Ridge National Laboratory

Machine: Cray XT4

Allocation: 3,500,000 processor hours

Research Summary: Efficient production of ethanol through hydrolysis of cellulose into sugars is a major energy-policy goal. This project will perform highly parallelized multi-length-scale computer simulations to help understand the physical causes of resistance of plant cell walls to hydrolysis—the major technological challenge to developing cellulosic bioethanol. Plant-cell-wall lignocellulosic biomass is a complex material composed of crystalline cellulose microfibrils laminated with hemicellulose, pectin, and lignin polymers. The simulations are part of a larger effort to integrate the power of neutron scattering and high-performance computing at Oak Ridge National Laboratory to derive information about lignocellulosic degradation unprecedented in its detail.