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Exploring Graphdiyne (GDY)

Exploring graphdiyne - Dynamic characterisation of the surface oxidation mechanisms via ReaxFF-MD and experiments

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

More of Our Other MD Works

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