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
N1 - Funding Information:
This work was prepared for the Finnish Research Programme on Nuclear Power Plant Safety (SAFIR2018), funded by the Nuclear Waste Management Fund of Finland .
Publisher Copyright:
© 2018 Elsevier B.V.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
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
AN - SCOPUS:85049008867
VL - 153
SP - 103
EP - 112
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -