TY - JOUR
T1 - Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal
AU - Altarawneh, Mohammednoor
AU - Oluwoye, Ibukun
AU - Dlugogorski, Bogdan Z.
N1 - Funding Information:
This study has been supported by grants of computing time from the National Computational Infrastructure (NCI) and from the Pawsey Supercomputing Centre, Australia as well as funds from the Australian Research Council (ARC).
Publisher Copyright:
© 2019
PY - 2020/2
Y1 - 2020/2
N2 - Chemical phenomena dictating the spontaneous-ignition of coal remain highly speculative with some of the most intriguing questions appearing unaddressed. In this communication, we deploy a synergistic experimental-theoretical approach to elucidate the definite role of singlet-biradical PAHs in driving the low-temperature oxidation of coal. We establish that, five linearly-fused benzene rings (i.e., pentacene, as a model compound for the PAH content in coal, and an example of short-chain graphene nanoribbons) ignites 200 °C lower than the corresponding temperature for naphthalene.
AB - Chemical phenomena dictating the spontaneous-ignition of coal remain highly speculative with some of the most intriguing questions appearing unaddressed. In this communication, we deploy a synergistic experimental-theoretical approach to elucidate the definite role of singlet-biradical PAHs in driving the low-temperature oxidation of coal. We establish that, five linearly-fused benzene rings (i.e., pentacene, as a model compound for the PAH content in coal, and an example of short-chain graphene nanoribbons) ignites 200 °C lower than the corresponding temperature for naphthalene.
KW - DFT
KW - Large PAHs
KW - Oxygen
KW - spontaneous-ignition of coal
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U2 - 10.1016/j.combustflame.2019.10.035
DO - 10.1016/j.combustflame.2019.10.035
M3 - Article
AN - SCOPUS:85074933471
SN - 0010-2180
VL - 212
SP - 279
EP - 281
JO - Combustion and Flame
JF - Combustion and Flame
ER -