Yeoh Guan Heng, De Cachinho Cordeiro Ivan Miguel, Wang Wei, Wang Cheng, Yuen Anthony Chun Yin, Chen Timothy Bo Yuan, Vargas Juan Baena, Mao Guangzhao, Garbe Ulf, Chua Hui Tong
School of Mechanical and Manufacturing Engineering, University of New South Wales, Sydney, NSW, 2052, Australia.
Australian Nuclear Science and Technology Organisation (ANSTO), Kirrawee DC, Sydney, NSW, 2232, Australia.
Adv Mater. 2024 Oct;36(42):e2403835. doi: 10.1002/adma.202403835. Epub 2024 Jun 14.
This state-of-the-art review is geared toward elucidating the molecular understanding of the carbon-based flame-retardant mechanisms for polymers via holistic characterization combining detailed analytical assessments and computational material science. The use of carbon-based flame retardants, which include graphite, graphene, carbon nanotubes (CNTs), carbon dots (CDs), and fullerenes, in their pure and functionalized forms are initially reviewed to evaluate their flame retardancy performance and to determine their elevation of the flammability resistance on various types of polymers. The early transition metal carbides such as MXenes, regarded as next-generation carbon-based flame retardants, are discussed with respect to their superior flame retardancy and multifunctional applications. At the core of this review is the utilization of cutting-edge molecular dynamics (MD) simulations which sets a precedence of an alternative bottom-up approach to fill the knowledge gap through insights into the thermal resisting process of the carbon-based flame retardants, such as the formation of carbonaceous char and intermediate chemical reactions offered by the unique carbon bonding arrangements and microscopic in-situ architectures. Combining MD simulations with detailed experimental assessments and characterization, a more targeted development as well as a systematic material synthesis framework can be realized for the future development of advanced flame-retardant polymers.
这篇前沿综述旨在通过结合详细分析评估和计算材料科学的整体表征，阐明对聚合物碳基阻燃机理的分子理解。首先综述了碳基阻燃剂的使用情况，包括石墨、石墨烯、碳纳米管（CNT）、碳点（CD）和富勒烯的纯形式及功能化形式，以评估它们的阻燃性能，并确定它们对各类聚合物阻燃性的提升。还讨论了早期过渡金属碳化物，如被视为下一代碳基阻燃剂的MXene，及其卓越的阻燃性和多功能应用。本综述的核心是利用前沿分子动力学（MD）模拟，这开创了一种自下而上的替代方法的先例，通过深入了解碳基阻燃剂的耐热过程来填补知识空白，例如由独特的碳键排列和微观原位结构形成的碳质焦炭和中间化学反应。将MD模拟与详细的实验评估和表征相结合，可以为先进阻燃聚合物的未来发展实现更有针对性的开发以及系统的材料合成框架。
