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

1 Citation (Scopus)

Abstract

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
Number of pages10
JournalComputational Materials Science
Volume153
DOIs
Publication statusPublished - 1 Oct 2018
MoE publication typeA1 Journal article-refereed

Fingerprint

Flame Retardants
flame retardants
Polyethylene
Flame retardants
Flame
Aluminum
Molecular Dynamics
hydroxides
Molecular dynamics
Polyethylenes
polyethylenes
molecular dynamics
aluminum
evaluation
Evaluation
Molecular Dynamics Simulation
Pyrolysis
simulation
charring
Water

Keywords

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

Cite this

@article{5e196c5cf2a149d6807776b469f0d003,
title = "Evaluation of the reactive molecular dynamics method for Research on flame retardants: ATH-filled polyethylene",
abstract = "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.",
keywords = "Aluminium (tri)hydroxide, Flame retardant, Molecular dynamics, Polyethylene, ReaxFF",
author = "Jukka Vaari and Antti Paajanen",
year = "2018",
month = "10",
day = "1",
doi = "10.1016/j.commatsci.2018.06.032",
language = "English",
volume = "153",
pages = "103--112",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

TY - JOUR

T1 - Evaluation of the reactive molecular dynamics method for Research on flame retardants

T2 - ATH-filled polyethylene

AU - Vaari, Jukka

AU - Paajanen, Antti

PY - 2018/10/1

Y1 - 2018/10/1

N2 - 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.

AB - 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.

KW - Aluminium (tri)hydroxide

KW - Flame retardant

KW - Molecular dynamics

KW - Polyethylene

KW - ReaxFF

UR - http://www.scopus.com/inward/record.url?scp=85049008867&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2018.06.032

DO - 10.1016/j.commatsci.2018.06.032

M3 - Article

VL - 153

SP - 103

EP - 112

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -