Cellulose polymorphy, crystallite size, and the Segal Crystallinity Index
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The X-ray diffraction-based Segal Crystallinity Index (CI) was calculated for simulated different sizes of crystallites for cellulose Iβ and II. The Mercury software was used, and different crystallite sizes were based on different input peak widths at half of the maximum peak intensity (pwhm). The two cellulose polymorphs, Iβ and II, gave different CIs despite having the same pwhm values and perfect periodicity. The higher CIs for cellulose II were attributed to a greater distance between the major peaks that are closest to the recommended 2-θ value for assessing the amorphous content. That results in less peak overlap at the recommended 2-θ value. Patterns calculated with simulated preferred orientation had somewhat higher CIs for cellulose Iβ, whereas there was very little effect on the CIs for cellulose II.
KeywordsCrystallinity Diffraction Cellulose Polymorphs Crystallite size
The authors thank Carlos Driemeier, Yongliang Liu, Yoshiharu Nishiyama, Sunkyu Park, Orlando Rojas and Edwin Stevens for comments on a pre-submission version of the paper.
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