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

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Abstract

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

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Acknowledgments

The computer software was sketched while the author was working in a New Zealand Marsden Fund contract (IRL902), and was developed into the present version through capability funding from the New Zealand Ministry for Research Science and Technology.

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  1. Scion, Private Bag 3020, Rotorua Mail Centre, Rotorua, 3046, New Zealand

    Roger H. Newman

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  1. Roger H. Newman
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Correspondence to Roger H. Newman.

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Newman, R.H. Simulation of X-ray diffractograms relevant to the purported polymorphs cellulose IVI and IVII . Cellulose 15, 769–778 (2008). https://doi.org/10.1007/s10570-008-9225-5

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