Carbon-based Flame Retardants for Polymers: A Bottom-up Review

Area of Science:

• Materials Science
• Polymer Chemistry
• Computational Materials Science

Background:

• Flame retardants are crucial for polymer safety.
• Carbon-based materials offer promising flame-retardant properties.
• A molecular understanding of their mechanisms is needed.

Purpose of the Study:

• To elucidate the molecular mechanisms of carbon-based flame retardants in polymers.
• To review the performance of various carbon allotropes (graphite, graphene, CNTs, CDs, fullerenes) and MXenes.
• To highlight the role of computational material science in advancing flame retardancy.

Main Methods:

• Holistic characterization combining analytical assessments and computational material science.
• Review of existing literature on carbon-based flame retardants and their performance.
• Utilization of molecular dynamics (MD) simulations to understand thermal resisting processes.

Main Results:

• Carbon-based flame retardants, including graphene and MXenes, enhance polymer flammability resistance.
• MD simulations provide insights into char formation and chemical reactions at the molecular level.
• Functionalized carbon materials and MXenes show superior flame retardancy and multifunctional applications.

Conclusions:

• Combining experimental data with MD simulations enables a deeper understanding of flame-retardant mechanisms.
• This integrated approach facilitates targeted development of advanced flame-retardant polymers.
• Future research should focus on systematic material synthesis frameworks guided by molecular insights.