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01-12-2008 | Issue 6/2008

Cellulose 6/2008

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

Journal:
Cellulose > Issue 6/2008
Author:
Roger H. Newman

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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