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This paper reviews principles, data interpretations, and applications of vibrational spectroscopic methods used for analysis of cellulose in the isolated state and in plant cell walls or lignocellulose biomass. The paper begins with reviewing the crystalline structures of crystalline cellulose polymorphs and the principles of three different vibrational spectroscopy methods—infrared (IR), Raman, and...
Substituted xylans play an important role in the structure and mechanics of the primary cell wall of plants. Arabinoxylans (AX) consist of a xylose backbone substituted with arabinose, while glucuronoarabinoxylans (GAX) also contain glucuronic acid substitutions and ferulic acid esters on some of the arabinoses. We provide a molecular-level description on the dependence of xylan conformational, self-aggregation...
In the original publication of the article, the authors have not properly acknowledged the funding sources in the acknowledgments. Hence, the updated acknowledgment is provided below.
Molecular dynamics simulations of cellulose regularly sample a conformational space different to the crystal structures they were initiated from, with changes to the tilt of chains, expansion of the unit cell and variation in exocyclic group conformations. Given the differences in the structures sampled the question presents itself as to whether these simulations are sampling structures that resemble...
The doublet C4 peaks at ~ 85 and ~ 89 ppm in solid-state 13C NMR spectra of native cellulose have been attributed to signals of C4 atoms on the surface (solvent-exposed) and in the interior of microfibrils, designated as sC4 and iC4, respectively. The relative intensity ratios of sC4 and iC4 observed in NMR spectra of cellulose have been used to estimate the degree of crystallinity of cellulose and...
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