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Wood-based biomaterialsBiomaterial are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxidesLayered double hydroxides (LDHs) containing zinc and the hydrophobicHydrophobic characteristics of stearic acid (STA), this work employs molecular dynamicsMolecular dynamics (MD) simulationsSimulation to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorptionAdsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobicHydrophobic surface. The MD simulationSimulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials’ anti-mould properties through surface modificationsModification.

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Atomistic Investigation of Interfacial Interactions in Wood Coated with Layered Double Hydroxide-Induced Stearic Acid

  • 会议论文

  • 发表日期：

    2025年

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  • Yuqi Feng,
  • Denvid Lau

摘要

Wood-based biomaterialsBiomaterial are highly valued in green building practices due to their environmentally friendly nature. However, they are susceptible to mould contamination, which poses health risks, especially in warm, humid climates and poorly ventilated buildings. Leveraging the inherent antimicrobial properties of layered double hydroxidesLayered double hydroxides (LDHs) containing zinc and the hydrophobicHydrophobic characteristics of stearic acid (STA), this work employs molecular dynamicsMolecular dynamics (MD) simulationsSimulation to elucidate the interaction mechanisms in LDHs and STA-modified wood, aiming to mould prevention. The investigation reveals a strong affinity of LDHs to cellulose, facilitating the following adsorptionAdsorption of STA with low surface energy. Through electrostatic interactions, the polar carboxyl head group of STA adheres to the positively charged layer of LDHs, thereby exposing the alkyl chain and creating a hydrophobicHydrophobic surface. The MD simulationSimulation results confirm the feasibility of the proposed coating strategy for wood, offering valuable atomic-level insights to enhance wood materials’ anti-mould properties through surface modificationsModification.