Thursday,
December 3, 2009 - 4:00 P.M., NSH 184
Cellulose is the most abundant polymer on Earth. Once reduced to sugar monomer, cellulose can be converted to biofuel. However the cellulosic biomass conversion has many challenges. One of them is the strong structural stability. We studied this system at several levels (atomistic single chains in solution, a bundle of chains, coarse-grained models of assembly) using replica exchange simulations, transfer matrix, and other calculations. We obtain (statistical) mechanical properties of cellulose and compare well with experimental results, such as: persistence length, torsional angles, hydrogen bonding patterns, and Young's modulus. By observing how the configurations of cellulose change with temperatures till the onset of disassembly, we explain why cellulose is resistant to perturbations. All these help us understand cellulose and may provide insight into better degradation procedures.