Evaluation of the reactive molecular dynamics method for Research on flame retardants: ATH-filled polyethylene

Jukka Vaari (Corresponding Author), Antti Paajanen

    Research output: Contribution to journalArticleScientificpeer-review

    24 Citations (Scopus)


    We carried out reactive molecular dynamics simulations based on the ReaxFF reactive force field to study the effect of aluminium (tri)hydroxide on the thermal decomposition of polyethylene. The simulations reproduced the endothermic decomposition of aluminium (tri)hydroxide into alumina and water. Other known mechanisms of flame retardancy, such as heat absorption by the filler and its residue, were reproduced with reasonable accuracy. The simulations also revealed a chemical interaction between polyethylene and aluminium (tri)hydroxide, in which hydroxyl radicals released by the aluminium (tri)hydroxide abstracted hydrogen from the surrounding polyethylene, resulting in enhanced water production and enhanced charring of polyethylene. Based on our results, we consider reactive molecular dynamics simulations a promising tool for investigating existing and emerging flame retardant concepts, and the pyrolysis chemistry of flame retardant polymer systems.
    Original languageEnglish
    Pages (from-to)103-112
    JournalComputational Materials Science
    Publication statusPublished - 1 Oct 2018
    MoE publication typeA1 Journal article-refereed


    This work was prepared for the Finnish Research Programme on Nuclear Power Plant Safety (SAFIR2018), funded by the Nuclear Waste Management Fund of Finland.


    • Aluminium (tri)hydroxide
    • Flame retardant
    • Molecular dynamics
    • Polyethylene
    • ReaxFF


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