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Molecular Dynamics Series

Characterising flame-retardant mechanism of phosphorous-containing intumescent coating on polyethylene via ReaxFF MD simulations

For the first time, we have demonstrated the application of MD simulations to provide precise insights into the intricate chemistry underlying the performance of intumescent flame-retardant coatings on polymer foam structures. The ReaxFF-MD simulation presents a new assessment approach to discover/design new flame-retardant coating formations with optimised chemical compositions for flame-retardant mechanisms (i.e. charring, dehydration, radical scavenging, flame inhibition, etc).

Publications Details

Chemical Engineering Journal 480, 148169, 2024. (link)

Highlights:

  • MD-ReaxFF and experiments were utilised to study the flame retardant(FR) mechanisms.

  • The pyrolysis hindrance offered by the FRs is elucidated by increasing C/H ratio.

  • FR chemistries such as dehydration, radical capture and charring were characterised.

  • Novel removal techniques were employed to predict char residue of HDPE and HDPE/FR.

Characterising flame-retardant mechanism of phosphorous-containing intumescent coating on

Researchers

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Ivan Miguel De Cachinho Cordeiro

  • UNSWlogo
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UNSW, PhD Candidate

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Timothy Bo Yuan Chen

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CityU, Assistant Professor

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Anthony Chun Yin Yuen

  • PolyUlogo
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PolyU, Assistant Professor

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Enzo Chen

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CityU, PhD Candidate

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