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<p>In response to growing environmental concerns, plant fibers have emerged as sustainable, lightweight, and cost-effective alternatives to synthetic reinforcement materials. However, challenges such as moisture susceptibility, thermal instability, and interfacial incompatibility limit their performance and application. Atomistic studies provide fundamental insights into the molecular origins of these limitations, shedding light on the mechanical, thermal, and interfacial behavior of plant fibers. This review first introduces the multiscale architecture of plant fibers, followed by a detailed discussion of atomistic models developed to investigate their microstructural and mechanical properties. The review then explores the atomistic studies on moisture- and temperature-dependent conformational dynamics of cell wall components, including crystalline cellulose I<i>β</i>, amorphous cellulose, their interactions with amorphous matrix of hemicellulose and lignin as well as their impact on fiber performance. Finally, the molecular effects of surface modification strategies on interfacial adhesion, wettability, and mechanical reinforcement are analyzed to figure out the underlying mechanisms of performance enhancement. These atomistic insights bridge the gap between molecular mechanisms and macroscopic functionality, offering guidance for the design of high-performance, sustainable plant fiber composites.</p>

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Atomistic insights into plant fiber properties: from molecular conformation to hydrothermal interactions and surface modification

  • 期刊论文

  • 发表日期：

    2025年11月27日

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  • Kibiru Eric,
  • Huali Hao

摘要

In response to growing environmental concerns, plant fibers have emerged as sustainable, lightweight, and cost-effective alternatives to synthetic reinforcement materials. However, challenges such as moisture susceptibility, thermal instability, and interfacial incompatibility limit their performance and application. Atomistic studies provide fundamental insights into the molecular origins of these limitations, shedding light on the mechanical, thermal, and interfacial behavior of plant fibers. This review first introduces the multiscale architecture of plant fibers, followed by a detailed discussion of atomistic models developed to investigate their microstructural and mechanical properties. The review then explores the atomistic studies on moisture- and temperature-dependent conformational dynamics of cell wall components, including crystalline cellulose Iβ, amorphous cellulose, their interactions with amorphous matrix of hemicellulose and lignin as well as their impact on fiber performance. Finally, the molecular effects of surface modification strategies on interfacial adhesion, wettability, and mechanical reinforcement are analyzed to figure out the underlying mechanisms of performance enhancement. These atomistic insights bridge the gap between molecular mechanisms and macroscopic functionality, offering guidance for the design of high-performance, sustainable plant fiber composites.