Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal

Mohammednoor Altarawneh; Ibukun Oluwoye; Bogdan Z. Dlugogorski

doi:10.1016/j.combustflame.2019.10.035

Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal

Mohammednoor Altarawneh, Ibukun Oluwoye, Bogdan Z. Dlugogorski

Department of Chemical & Petroleum

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	279-281
Number of pages	3
Journal	Combustion and Flame
Volume	212
DOIs	https://doi.org/10.1016/j.combustflame.2019.10.035
Publication status	Published - Feb 2020

Keywords

DFT
Large PAHs
Oxygen
spontaneous-ignition of coal

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Fuel Technology
Energy Engineering and Power Technology
Physics and Astronomy(all)

Access to Document

10.1016/j.combustflame.2019.10.035

Cite this

@article{858ae5df6a5c421daaf67f71eba620f2,

title = "Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal",

abstract = "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.",

keywords = "DFT, Large PAHs, Oxygen, spontaneous-ignition of coal",

author = "Mohammednoor Altarawneh and Ibukun Oluwoye and Dlugogorski, {Bogdan Z.}",

note = "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: {\textcopyright} 2019",

year = "2020",

month = feb,

doi = "10.1016/j.combustflame.2019.10.035",

language = "English",

volume = "212",

pages = "279--281",

journal = "Combustion and Flame",

issn = "0010-2180",

publisher = "Elsevier Inc.",

}

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

UR - http://www.scopus.com/inward/record.url?scp=85074933471&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.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

SN - 0010-2180

VL - 212

SP - 279

EP - 281

JO - Combustion and Flame

JF - Combustion and Flame

ER -

Singlet-diradical character in large PAHs triggers spontaneous-ignition of coal

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this