TY - JOUR
T1 - Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal
AU - Altarawneh, Mohammednoor
AU - Oluwoye, Ibukun
AU - Dlugogorski, Bogdan Z.
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
UR - http://www.scopus.com/inward/record.url?scp=85074933471&partnerID=8YFLogxK
U2 - 10.1016/j.combustflame.2019.10.035
DO - 10.1016/j.combustflame.2019.10.035
M3 - Article
AN - SCOPUS:85074933471
VL - 212
SP - 279
EP - 281
JO - Combustion and Flame
JF - Combustion and Flame
SN - 0010-2180
ER -