Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations

IF 5.5 2区化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY

Biomacromolecules Pub Date : 2025-06-09 DOI:10.1021/acs.biomac.4c01806

Lucas N. Trentin , Amadeus C. S. Alcântara , Carlos G. T. Batista , Munir S. Skaf

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引用次数: 0

Abstract

The plant cell wall (PCW) is a remarkable biomaterial, endowing plants with strength, stiffness, and defense against pathogens and chemical agents. This complex structure, mainly composed of cellulose in a matrix of hemicellulose, lignin, and water, exhibits impressive mechanical properties. However, the link between its molecular architecture and macroscopic mechanics is not fully understood. This study uses molecular dynamics simulations to examine the nanomechanical behavior of spruce wood’s S2 layer. Multicomponent models including cellulose, hemicellulose (xylan and mannan), lignin, and water were developed. Simulations showed that water acts as a “molecular lubricant”, mediating critical interactions between the components of the system. Tension and compression tests on the models displayed realistic mechanical behavior. Our results show that cellulose microfibrils bear the primary load, while lignin dissipates stress under compression. These findings offer new insights into the relationship between the molecular structure and mechanical function in this complex biomaterial.

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查看原文本刊更多论文

通过原子模拟揭示软木次生细胞壁的力学行为。

植物细胞壁（PCW）是一种重要的生物材料，赋予植物强度、硬度和防御病原体和化学制剂。这种复杂的结构，主要由纤维素在半纤维素、木质素和水的基质中组成，表现出令人印象深刻的机械性能。然而，其分子结构与宏观力学之间的联系尚不完全清楚。本研究采用分子动力学模拟研究了云杉S2层的纳米力学行为。多组分模型包括纤维素、半纤维素（木聚糖和甘露聚糖）、木质素和水。模拟表明，水作为一种“分子润滑剂”，调解了系统各组成部分之间的关键相互作用。模型的拉伸和压缩试验显示了真实的力学性能。我们的研究结果表明，纤维素微原纤维承担主要负荷，而木质素在压缩下消散应力。这些发现为这种复杂生物材料的分子结构和力学功能之间的关系提供了新的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Biomacromolecules 化学-高分子科学

CiteScore

10.60

自引率

4.80%

发文量

417

审稿时长

1.6 months

期刊介绍： Biomacromolecules is a leading forum for the dissemination of cutting-edge research at the interface of polymer science and biology. Submissions to Biomacromolecules should contain strong elements of innovation in terms of macromolecular design, synthesis and characterization, or in the application of polymer materials to biology and medicine. Topics covered by Biomacromolecules include, but are not exclusively limited to: sustainable polymers, polymers based on natural and renewable resources, degradable polymers, polymer conjugates, polymeric drugs, polymers in biocatalysis, biomacromolecular assembly, biomimetic polymers, polymer-biomineral hybrids, biomimetic-polymer processing, polymer recycling, bioactive polymer surfaces, original polymer design for biomedical applications such as immunotherapy, drug delivery, gene delivery, antimicrobial applications, diagnostic imaging and biosensing, polymers in tissue engineering and regenerative medicine, polymeric scaffolds and hydrogels for cell culture and delivery.