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

Autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: Biomacromolecules; v. 26, n. 6, p. 15-pg., 2025-05-27.

Resumo

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. (AU)

• Processo FAPESP: 19/17373-0 - Estudos computacionais de enzimas ativas em carboidratos e interações de celulose com compostos de matriz de paredes celulares de plantas
• Beneficiário: Lucas Nascimento Trentin
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 19/17874-0 - EMU concedido no Proc. 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 Supercomputer
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Processo FAPESP: 18/18503-2 - Diagnose de Osteoporose através de uma modelagem multiescala de fratura óssea usando o método dos elementos de contorno e a dinâmica molecular
• Beneficiário: Amadeus Cavalcanti Salvador de Alcântara
• Modalidade de apoio: Bolsas no Brasil - Doutorado Direto
• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs