ArticleThe journal of physical chemistry letters2022
Water as an Intrinsic Structural Element in Cellulose Fibril Aggregates.
Article in The journal of physical chemistry letters, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Icing in the Cake: Water in Nanoscopic Confinement by Cellulose.The journal of physical chemistry. B · 2025Article
- Deciphering COACS applied polymer materials · 2025Article
- Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations.Biomacromolecules · 2025Article
- Wood and Cellulose: the Most Sustainable Advanced Materials for Past, Present, and Future Civilizations.Advanced materials (Deerfield Beach, Fla.) · 2025Article
- Unveiling Synergistic Interface Effects on Charge Trapping Regulation in Polymer Composite Dielectrics through Multiscale Modeling.The journal of physical chemistry. B · 2025Article
- How Many Glucan Chains Form Plant Cellulose Microfibrils? A Mini Review.Biomacromolecules · 2024Review
- Advanced Molecular Dynamics Model for Investigating Biological-Origin Microfibril Structures.ACS omega · 2024Article
- The nonlinear mechanics of highly extensible plant epidermal cell walls.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Understanding Nanocellulose-Water Interactions: Turning a Detriment into an Asset.Chemical reviews · 2023Review
- Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
While strong water association with cellulose in plant cell walls and man-made materials is well-established, its molecular scale aspects are not fully understood. The thermodynamic consequences of having water molecules located at the microfibril-microfibril interfaces in cellulose fibril aggregates are therefore analyzed by molecular dynamics simulations. We find that a thin layer of water molecules at those interfaces can be in a state of thermal equilibrium with water surrounding the fibril aggregates because such an arrangement lowers the free energy of the total system. The main reason is enthalpic: water at the microfibril-microfibril interfaces enables the cellulose surface hydroxyls to experience a more favorable electrostatic environment. This enthalpic gain overcomes the entropic penalty from strong immobilization of water molecules. Hence, those particular water molecules stabilize the cellulose fibril aggregates, akin to the role of water in some proteins. Structural and functional hypotheses related to this finding are presented.
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