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Molecular Dynamics Series

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)


  • 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



Ivan Miguel De Cachinho Cordeiro

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UNSW, PhD Candidate


Timothy Bo Yuan Chen

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CityU, Assistant Professor

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Anthony Chun Yin Yuen

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PolyU, Assistant Professor


Enzo Chen

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CityU, PhD Candidate

More of Our Other MD Works

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