Molecular Dynamics of Drying-Induced Structural Transformations in a Single Nanocellulose.
atomic force microscopy
molecular dynamics simulations
nanocellulose
Journal
Small (Weinheim an der Bergstrasse, Germany)
ISSN: 1613-6829
Titre abrégé: Small
Pays: Germany
ID NLM: 101235338
Informations de publication
Date de publication:
Jul 2023
Jul 2023
Historique:
revised:
11
04
2023
received:
17
03
2023
medline:
15
5
2023
pubmed:
15
5
2023
entrez:
14
5
2023
Statut:
ppublish
Résumé
Nanocellulose is attracting attention in the field of materials science as a sustainable building block. Nanocellulose-based materials, such as films, membranes, and foams, are fabricated by drying colloidal dispersions. However, little is known about how the structure of a single nanocellulose changes during the complex drying process. Here, all-atom molecular dynamics simulations and atomic force microscopy is used to investigate the structural dynamics of single nanocellulose during drying. It is found that the twist morphology of the nanocellulose became localized along the fibril axis during the final stage of the drying process. Moreover, it is shown that conformational changes at C6 hydroxymethyl groups and glycoside bond is accompanied by the twist localization, indicating that the increase in the crystallinity occurred in the process. It is expected that the results will provide molecular insights into nanocellulose structures in material processing, which is helpful for the design of materials with advanced functionalities.
Identifiants
pubmed: 37183294
doi: 10.1002/smll.202302276
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e2302276Subventions
Organisme : Grants-in-Aid for Scientific Research
ID : JP17K15298
Organisme : Grants-in-Aid for Scientific Research
ID : JP20K15567
Organisme : Grants-in-Aid for Scientific Research
ID : JP23H02270
Organisme : Grants-in-Aid for Scientific Research
ID : JP20J12793
Organisme : Grants-in-Aid for Scientific Research
ID : JP22J01001
Organisme : Grants-in-Aid for Scientific Research
ID : JP21H04733
Organisme : Japan Society for the Promotion of Science
Organisme : JST-Mirai R&D Program
ID : JPMJCR22L3
Organisme : Japan Science and Technology Agency
Organisme : Bridging Human, Environment and Materials
ID : 20205012
Organisme : World Premier International Research Center Initiative
Organisme : Ministry of Education, Culture, Sports, Science, and Technology of Japan
Organisme : JST CREST
ID : JPMJCR22L3
Informations de copyright
© 2023 The Authors. Small published by Wiley-VCH GmbH.
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