Scholarlink

<p>Two-dimensional Ti<sub>3</sub>C<sub>2</sub> MXenes exhibit remarkable thermal stability and flame resistance, while hybridisation with bio-based chitosan (CS) enhances their effectiveness as flame-proof coating. However, the underlying flame-retardant (FR) mechanisms remain insufficiently resolved at the atomistic scale. Herein, reactive molecular dynamics simulations (MD-ReaxFF) alongside experiments (TGA-FTIR, SEM, XRD, XPS) elucidate the FR pathways of MXene/CS nanosheets. MXene/CS exhibits flame retardancy through three synergistic pathways: (1) releasing organic volatiles to dilute oxidisers; (2) depositing hydroxyl and nitrogen groups to passivate reactive sites; and (3) reinforcing char formation by strengthening C-C and Ti-C bonding. Multilayer MXene/CS coatings exhibit sequential FR behaviour, where sacrificial TiO<sub>2</sub> layers, interlayer carbonisation, and volatile exclusion collectively maintain structural stability under extreme heating. Experimental validation confirms the organic volatiles, enhanced char yield, TiO<sub>2</sub> transformation, and surface functionalisation. These insights establish a mechanistic framework for MXene-based hybrids and highlight CS as a sustainable charring agent, offering design principles for future lightweight and multifunctional flame-retardant coatings.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Molecular dynamics insights into Ti3C2 MXene/chitosan composite as a flame-retardant barrier

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年11月25日

查看全文
  • Ivan Miguel De Cachinho Cordeiro,
  • Timothy Bo Yuan Chen,
  • Anthony Chun Yin Yuen,
  • Bo Lin,
  • Ming Jia,
  • Wei Wang,
  • Qian Chen,
  • Wen-Jie Yang,
  • Chang Tian,
  • Cheng Wang,
  • Guan Heng Yeoh

摘要

Two-dimensional Ti3C2 MXenes exhibit remarkable thermal stability and flame resistance, while hybridisation with bio-based chitosan (CS) enhances their effectiveness as flame-proof coating. However, the underlying flame-retardant (FR) mechanisms remain insufficiently resolved at the atomistic scale. Herein, reactive molecular dynamics simulations (MD-ReaxFF) alongside experiments (TGA-FTIR, SEM, XRD, XPS) elucidate the FR pathways of MXene/CS nanosheets. MXene/CS exhibits flame retardancy through three synergistic pathways: (1) releasing organic volatiles to dilute oxidisers; (2) depositing hydroxyl and nitrogen groups to passivate reactive sites; and (3) reinforcing char formation by strengthening C-C and Ti-C bonding. Multilayer MXene/CS coatings exhibit sequential FR behaviour, where sacrificial TiO2 layers, interlayer carbonisation, and volatile exclusion collectively maintain structural stability under extreme heating. Experimental validation confirms the organic volatiles, enhanced char yield, TiO2 transformation, and surface functionalisation. These insights establish a mechanistic framework for MXene-based hybrids and highlight CS as a sustainable charring agent, offering design principles for future lightweight and multifunctional flame-retardant coatings.