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<p>Clarifying the bonding configurations and failure mechanisms at the interface between cement hydration phases and cellulose is of significant importance for guiding the optimized preparation of concrete-wood and wood-derived material composites. In this study, molecular dynamics simulations were employed to investigate the atomic-level bonding interactions between the primary cement hydration products, calcium silicate hydrate (C-S-H), calcium hydroxide (CH), and ettringite (AFt), and Iβ cellulose, the principal structural component responsible for the mechanical strength of wood. The axial failure evolution at these interfaces was further examined. Results indicate that hydroxyl groups, water molecules, and ions on the surfaces of the hydration phases form a complex interaction network dominated by hydrogen bonds with the hydroxyl groups of Iβ cellulose, maintaining relative structural stability and providing the energetic basis for interfacial adhesion. Interaction energy analysis demonstrates that the interfacial adhesion strength follows the order C-S-H/Iβ cellulose &gt; AFt/Iβ cellulose &gt; CH/Iβ cellulose. Simulations of axial failure processes show that the C-S-H/Iβ cellulose and AFt/Iβ cellulose systems predominantly exhibit cohesive failure within the cellulose phase, whereas the CH/Iβ cellulose system, characterized by comparatively weaker adhesion, undergoes interfacial failure.</p>

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Interfacial bonding and axial failure mechanisms between cement hydrates and wood cellulose: a molecular dynamics study

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • Haoran Guo,
  • Bin Li,
  • Xiangfei Meng,
  • Yuxin Pan,
  • Pan Wang,
  • Yongmei Xin,
  • Ming Sun,
  • Dongshuai Hou

摘要

Clarifying the bonding configurations and failure mechanisms at the interface between cement hydration phases and cellulose is of significant importance for guiding the optimized preparation of concrete-wood and wood-derived material composites. In this study, molecular dynamics simulations were employed to investigate the atomic-level bonding interactions between the primary cement hydration products, calcium silicate hydrate (C-S-H), calcium hydroxide (CH), and ettringite (AFt), and Iβ cellulose, the principal structural component responsible for the mechanical strength of wood. The axial failure evolution at these interfaces was further examined. Results indicate that hydroxyl groups, water molecules, and ions on the surfaces of the hydration phases form a complex interaction network dominated by hydrogen bonds with the hydroxyl groups of Iβ cellulose, maintaining relative structural stability and providing the energetic basis for interfacial adhesion. Interaction energy analysis demonstrates that the interfacial adhesion strength follows the order C-S-H/Iβ cellulose > AFt/Iβ cellulose > CH/Iβ cellulose. Simulations of axial failure processes show that the C-S-H/Iβ cellulose and AFt/Iβ cellulose systems predominantly exhibit cohesive failure within the cellulose phase, whereas the CH/Iβ cellulose system, characterized by comparatively weaker adhesion, undergoes interfacial failure.