ArticleThe journal of physical chemistry. B2024
Role of van der Waals, Electrostatic, and Hydrogen-Bond Interactions for the Relative Stability of Cellulose Iβ and II Crystals.
Article in The journal of physical chemistry. B, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Molecular Dynamics Simulations Suggest Folded Chain Ends Compatible with the Cellulose-II Fibril Structure.Biomacromolecules · 2026Article
- Glycosaminoglycans as Polyelectrolytes: Charge, Interactions, and Applications.Chembiochem : a European journal of chemical biology · 2025Review
- Impact of Compaction Parameters and Techniques on MUPS Tablets.Pharmaceutics · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Naturally occurring cellulose Iβ with its characteristic parallel orientation of cellulose chains is less stable than cellulose II, in which neighboring pairs of chains are oriented antiparallel to each other. While the distinct hydrogen-bond patterns of these two cellulose crystal forms are well established, the energetic role of the hydrogen bonds for crystal stability, in comparison to the van der Waals (vdW) and overall electrostatic interactions in the crystals, is a matter of current debate. In this article, we investigate the relative stability of celluloses Iβ and II in energy minimizations with classical force fields. We find that the larger stability of cellulose II results from clearly stronger electrostatic interchain energies that are only partially compensated for by stronger vdW interchain energies in cellulose Iβ. In addition, we show that a multipole description of hydrogen bonds that includes the COH groups of donor and acceptor oxygen atoms leads to consistent interchain hydrogen-bond energies that account for roughly 70% and 75% of the interchain electrostatics in celluloses Iβ and II, respectively.
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