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

15 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

General Chemistry
General Chemical Engineering
Fuel Technology
Energy Engineering and Power Technology
General Physics and Astronomy

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10.1016/j.combustflame.2019.10.035

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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.\}",

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

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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

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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

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