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Molecular Dynamics of Drying-Induced Structural Transformations in a Single Nanocellulose
Shuji Fujisawa1, Kazuho Daicho1,2, Ayhan Yurtsever2
1Department of Biomaterials Sciences, Graduate School of Agricultural and Life Sciences, The University of Tokyo, Tokyo, 1138657, Japan.
Small (Weinheim an Der Bergstrasse, Germany)
|May 14, 2023
Summary
Drying nanocellulose (a sustainable material) causes its twist morphology to localize, accompanied by crystallinity changes. This provides molecular insights for designing advanced nanocellulose-based materials.
Area of Science:
- Materials Science
- Biomaterials
- Polymer Science
Background:
- Nanocellulose is a sustainable building block for advanced materials.
- Nanocellulose-based materials are fabricated by drying colloidal dispersions.
- The structural changes of single nanocellulose during drying are not well understood.
Purpose of the Study:
- To investigate the structural dynamics of single nanocellulose during the drying process.
- To understand the molecular mechanisms behind structural changes in nanocellulose during material fabrication.
Main Methods:
- All-atom molecular dynamics simulations.
- Atomic force microscopy.
Main Results:
- The twist morphology of nanocellulose localizes along the fibril axis during the final drying stage.
- Conformational changes at C6 hydroxymethyl groups and glycoside bonds accompany twist localization.
- Increased crystallinity is observed during the drying process.
Conclusions:
- Drying induces significant structural changes in single nanocellulose.
- Understanding these molecular insights is crucial for designing nanocellulose materials with tailored functionalities.
- This research aids in the development of advanced, sustainable materials.