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Title: Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams

Abstract

Commonly one-dimensional (1D) (spherically averaged) powder diffraction diagrams are 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. Moreover, this leads to false positives, that is, assigning disordered cellulose as crystalline, and false negatives, that is, categorizing fibrils with crystalline segments as amorphous. Finally, the reliable determination of the fraction of crystallinity in any given biomass sample will require a more sophisticated approach combining detailed experiment and simulation.

Authors:
 [1];  [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1265914
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Biopolymers; Journal Volume: 103; Journal Issue: 2
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 36 MATERIALS SCIENCE

Citation Formats

Lindner, Benjamin, Petridis, Loukas, Langan, Paul, and Smith, Jeremy C. Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams. United States: N. p., 2014. Web. doi:10.1002/bip.22555.
Lindner, Benjamin, Petridis, Loukas, Langan, Paul, & Smith, Jeremy C. Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams. United States. doi:10.1002/bip.22555.
Lindner, Benjamin, Petridis, Loukas, Langan, Paul, and Smith, Jeremy C. Wed . "Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams". United States. doi:10.1002/bip.22555.
@article{osti_1265914,
title = {Determination of cellulose crystallinity from powder diffraction diagrams: Powder Diffraction Diagrams},
author = {Lindner, Benjamin and Petridis, Loukas and Langan, Paul and Smith, Jeremy C.},
abstractNote = {Commonly one-dimensional (1D) (spherically averaged) powder diffraction diagrams are 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. Moreover, this leads to false positives, that is, assigning disordered cellulose as crystalline, and false negatives, that is, categorizing fibrils with crystalline segments as amorphous. Finally, the reliable determination of the fraction of crystallinity in any given biomass sample will require a more sophisticated approach combining detailed experiment and simulation.},
doi = {10.1002/bip.22555},
journal = {Biopolymers},
number = 2,
volume = 103,
place = {United States},
year = {Wed Oct 01 00:00:00 EDT 2014},
month = {Wed Oct 01 00:00:00 EDT 2014}
}