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 language | English |
|---|---|
| Pages (from-to) | 103-112 |
| Number of pages | 10 |
| Journal | Computational Materials Science |
| Volume | 153 |
| DOIs | |
| Publication status | Published - 1 Oct 2018 |
| MoE publication type | A1 Journal article-refereed |
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Keywords
- Aluminium (tri)hydroxide
- Flame retardant
- Molecular dynamics
- Polyethylene
- ReaxFF
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Evaluation of the reactive molecular dynamics method for Research on flame retardants : ATH-filled polyethylene. / Vaari, Jukka (Corresponding Author); Paajanen, Antti.
In: Computational Materials Science, Vol. 153, 01.10.2018, p. 103-112.Research output: Contribution to journal › Article › Scientific › peer-review
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 -