Cresswell, Rosalie, Dupree, Ray, Brown, Steven P., Pereira, Caroline S., Skaf, Munir S., Sorieul, Mathias, Dupree, Paul and Hill, Stefan (2021) Data for Importance of water in maintaining softwood secondary cell wall nanostructure. [Dataset]

	Plain Text (Readme file) README.txt - Published Version Available under License Creative Commons Attribution 4.0. Download (1247b)
	Archive (ZIP) (Dataset) Pine unprocessed NMR data.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (40Mb)

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Abstract

Water is one of the principal constituents by mass of living plant cell walls. However, its role and interactions with secondary cell wall polysaccharides and the impact of dehydration and subsequent rehydration on the molecular architecture are still to be elucidated. This work combines multidimensional solid-state 13C magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) with molecular dynamics modeling to decipher the role of water in the molecular architecture of softwood secondary cell walls. The proximities between all main polymers, their molecular conformations, and interaction energies are compared in never-dried, oven-dried, and rehydrated states. Water is shown to play a critical role at the hemicellulose–cellulose interface. After significant molecular shrinkage caused by dehydration, the original molecular conformation is not fully recovered after rehydration. The changes include xylan becoming more closely and irreversibly associated with cellulose and some mannan becoming more mobile and changing conformation. These irreversible nanostructural changes provide a basis for explaining and improving the properties of wood-based materials.

Item Type:	Dataset
Subjects:	Q Science > QK Botany T Technology > TA Engineering (General). Civil engineering (General) T Technology > TS Manufactures
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH):	Softwood, Polysaccharides, Cellulose, Plant cell walls, Polymers -- Absorption and adsorption
Publisher:	University of Warwick, Department of Physics
Official Date:	21 October 2021
Dates:	Date Event 21 October 2021 Published 19 October 2021 Available 12 October 2021 Created
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	topspin files
Access rights to Published version:	Open Access
Copyright Holders:	University of Warwick
Description:	Pine hydration paper NMR data The folders contain unprocessed topspin files of all experiments presented in the paper. The experiments are split into separate folders for each sample.
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID C04X1707, Fibre Grand Design Ministry of Business, Innovation and Employment http://dx.doi.org/10.13039/501100003524 2013/08293-7 Fundacao de Amparo a Pesquisa de Sao Paulo http://viaf.org/viaf/147398725 2015/25031-1 Fundacao de Amparo a Pesquisa de Sao Paulo http://viaf.org/viaf/147398725 639907 European Research Council http://dx.doi.org/10.13039/501100000781 UNSPECIFIED University of Warwick http://dx.doi.org/10.13039/501100000741
Related URLs:	Other Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Brown, Steven P. 1193

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