First-Principles Studies of Cellulose I: crystal structure, intermolecular interactions and water adsorption
Lignocellulosic biomass, such as cellulose, holds great promise as a potential renewable energy source. The conversion of cellulose to biofuel, however, is hampered by its inherent recalcitrance to hydrolysis. A number of classical molecular dynamics simulations have been devoted to studying the interactions between cellulose and water or enzymes. On the other hand, detailed knowledge from first-principles calculations provides valuable insight into understanding the mechanism of cellulose breakdown at the atomic and electronic scale, and may also be extremely useful in evaluating and developing accurate force fields for classical simulations. This presentation will describe my recent work on cellulose using the density functional theory with semi-empirical dispersion corrections, including its crystal structures and lattice energies, intermolecular interactions, electronic structure, and adsorption of single water molecules on the cellulose surfaces.
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 S. Grimme, Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction, J. Comput. Chem. 27, 1787 (2006).
 Y. Li, D. Lu, H-V Nguyen and G. Galli, Van der Waals interactions in molecular assemblies from firstprinciples calculations, , J. Phys. Chem. A , 114, 1944 (2010).
Yan Li is a Research Associate with the Computational Science Center at Brookhaven National Laboratory. For more information, please visit: https://pubweb.bnl.gov/~ynli/About%20Me.html