Recent development of dispersion corrections into density functional theory (DFT-D) calculations by Grimme (Grimme, 2006, J. Comput. Chem., 27  , 1787) and implementation into the Vienna Ab-initio Simulation Package (VASP; Kresse and Furthmuller, 1996, Phys. Rev. B, 54  , 11169) has allowed for more accurate modeling of cellulose structure (Li et al., 2010, J. Phys. Chem. C, 115  , 11533). We have applied this DFT-D method to Ia and I� cellulose in order to compare calculated results against observed spectra in order to test the accuracy of the method and interrogate changes due to methoxy group conformations and H-bonding network patterns. The calculated results accurately reproduce observed XRD crystal structures and NMR (computed with Gaussian 09; Frisch et al., 2009, Gaussian Inc.), IR, Raman and SFG spectra. Based on this validation of the computational methodology, we apply DFT-D in order to model H2O interactions with the cellulose surface and within Ia cellulose.

Dispersion-corrected density functional theory modeling of cellulose: Comparison to XRD, NMR, IR/Raman/SFG spectra

243rd National Meeting (2012)

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