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Title: The Shape of Native Plant Cellulose Microfibrils

Abstract

Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 polymers arranged in a diamond-shaped pattern. This study uses density functional theory calculations to model three possible habits for the 18-chain microfibril and compares the calculated energies, structures, 13C NMR chemical shifts and WAXS diffractograms of each to evaluate which shape is most probable. Each model is capable of reproducing experimentally-observed data to some extent, but based on relative theoretical energies and reasonable reproduction of all variables considered, a microfibril based on 5 layers in a 34443 arrangement is predicted to be the most probable. A habit based on a 234432 arrangement is slightly less favored, and a 6 × 3 arrangement is considered improbable.

Authors:
ORCiD logo; ; ; ORCiD logo; ORCiD logo;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Lignocellulose Structure and Formation (CLSF); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1469732
Alternate Identifier(s):
OSTI ID: 1543782
Grant/Contract Number:  
[SC0001090; AC02-05CH11231]
Resource Type:
Published Article
Journal Name:
Scientific Reports
Additional Journal Information:
[Journal Name: Scientific Reports Journal Volume: 8 Journal Issue: 1]; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; Science & Technology; Other Topics

Citation Formats

Kubicki, James D., Yang, Hui, Sawada, Daisuke, O’Neill, Hugh, Oehme, Daniel, and Cosgrove, Daniel. The Shape of Native Plant Cellulose Microfibrils. United Kingdom: N. p., 2018. Web. doi:10.1038/s41598-018-32211-w.
Kubicki, James D., Yang, Hui, Sawada, Daisuke, O’Neill, Hugh, Oehme, Daniel, & Cosgrove, Daniel. The Shape of Native Plant Cellulose Microfibrils. United Kingdom. doi:10.1038/s41598-018-32211-w.
Kubicki, James D., Yang, Hui, Sawada, Daisuke, O’Neill, Hugh, Oehme, Daniel, and Cosgrove, Daniel. Tue . "The Shape of Native Plant Cellulose Microfibrils". United Kingdom. doi:10.1038/s41598-018-32211-w.
@article{osti_1469732,
title = {The Shape of Native Plant Cellulose Microfibrils},
author = {Kubicki, James D. and Yang, Hui and Sawada, Daisuke and O’Neill, Hugh and Oehme, Daniel and Cosgrove, Daniel},
abstractNote = {Determining the shape of plant cellulose microfibrils is critical for understanding plant cell wall molecular architecture and conversion of cellulose into biofuels. Only recently has it been determined that these cellulose microfibrils are composed of 18 cellulose chains rather than 36 polymers arranged in a diamond-shaped pattern. This study uses density functional theory calculations to model three possible habits for the 18-chain microfibril and compares the calculated energies, structures, 13C NMR chemical shifts and WAXS diffractograms of each to evaluate which shape is most probable. Each model is capable of reproducing experimentally-observed data to some extent, but based on relative theoretical energies and reasonable reproduction of all variables considered, a microfibril based on 5 layers in a 34443 arrangement is predicted to be the most probable. A habit based on a 234432 arrangement is slightly less favored, and a 6 × 3 arrangement is considered improbable.},
doi = {10.1038/s41598-018-32211-w},
journal = {Scientific Reports},
number = [1],
volume = [8],
place = {United Kingdom},
year = {2018},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1038/s41598-018-32211-w

Citation Metrics:
Cited by: 5 works
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    Molecular architecture of softwood revealed by solid-state NMR
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