Molecular Dynamics of cellulose crystal surfaces with ChemShell
R. J. Maurer, A. F. Sax, Procedia Comput. Sci. 1, 1149-1154 (2010)
"Studying the reconstruction of cellulose crystal surfaces with the ChemShell package "
We report the modelling of cellulose crystals and surfaces to reproduce properties of artificial cellulose coatings. Starting from x-ray structures we optimized the bulk structure using the GLYCAM06 force field and ChemShell in a sequence of short molecular dynamics and geometry optimizations runs. With these bulk structures we constructed slabs to model the respective surfaces and optimized the surfaces in the same way. Distinctive structural features were found such as the alteration of interlayer distances of the crystal on the surface and the increase of the number of hydrogen bonds in the outermost cellulose layer.