Journal
BIOPOLYMERS
Volume 103, Issue 2, Pages 67-73Publisher
WILEY-BLACKWELL
DOI: 10.1002/bip.22555
Keywords
molecular modeling; X-ray scattering; finite crystallites; noncrystallinity
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Funding
- Genomic Science Program, Office of Biological and Environmental Research, U. S. Department of Energy [FWP ERKP752]
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One-dimensional (1D) (spherically averaged) powder diffraction diagrams are commonly used to determine the degree of cellulose crystallinity in biomass samples. Here, it is shown using molecular modeling how disorder in cellulose fibrils can lead to considerable uncertainty in conclusions drawn concerning crystallinity based on 1D powder diffraction data alone. For example, cellulose microfibrils that contain both crystalline and noncrystalline segments can lead to powder diffraction diagrams lacking identifiable peaks, while microfibrils without any crystalline segments can lead to such peaks. This leads to false positives, that is, assigning disordered cellulose as crystalline, and false negatives, that is, categorizing fibrils with crystalline segments as amorphous. The reliable determination of the fraction of crystallinity in any given biomass sample will require a more sophisticated approach combining detailed experiment and simulation. (c) 2014 Wiley Periodicals, Inc. Biopolymers 103: 67-73, 2015.
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