Simulation of X-ray diffractograms relevant to the purported polymorphs cellulose IVI and IVII

摘要: Diffractograms were simulated for model nanocrystals of cellulose Iβ, using numerical summation radiation scattered from all carbon and oxygen atoms in the nanocrystal. Diffractogram peaks sometimes displaced by a few degrees positions calculated Bragg equation, as predicted published study based on different mathematical approach. Simulated diffractograms showed 2 or 3 peaks, depending cross-sectional size shape Some 2-peak resembled results purported polymorph IVI, cell-wall cellulose, supporting suggestions that IVI is simply I fragmented into with relatively small dimensions. A diffractogram IVII could not be acceptable precision, suggesting this might have crystal structure distinctly Iβ.