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Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)

Global climate change is a major concern as it leads to an increase in the average temperature of the earth's atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation...

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Main Authors:	Ramasami, Ponnadurai, Abdallah, Hassan Hadi, Archibong, Edet F., Blowers, Paul, Ford, Thomas A., Kakkar, Rita, Shuai, Zhigang, Schaefer, Henry F.
Format:	Article
Language:	English
Published:	IUPAC Physical and Biophysical Chemistry Division 2013
Subjects:	Q Science (General)
Online Access:	http://eprints.utm.my/id/eprint/49360/1/HassanHadiAbdallah2013_Assessmentoftheoreticalmethods.pdf http://eprints.utm.my/id/eprint/49360/ http://dx.doi.org/10.1351/PAC-REP-10-02-38
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spelling	my.utm.493602018-11-30T06:55:16Z http://eprints.utm.my/id/eprint/49360/ Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report) Ramasami, Ponnadurai Abdallah, Hassan Hadi Archibong, Edet F. Blowers, Paul Ford, Thomas A. Kakkar, Rita Shuai, Zhigang Schaefer, Henry F. Q Science (General) Global climate change is a major concern as it leads to an increase in the average temperature of the earth's atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation of global warming gases. However, quantum mechanical methods are also useful for the kinetic and radiative forcing study of global warming species and can precede experimental investigations. Research has also been targeted to develop more adapted procedures using ab initio and density functional theory (DFT) methods. This report provides a global perspective, in simplified manner, of the theoretical studies of the degradation of gas species in the atmosphere with an emphasis on the hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. En route, the results obtained from these studies are analysed and compared with experimental data where available. Our analyses indicate that the theoretical predictions are in agreement with experimental findings but the predicted parameters are dependent on the method being used. Theoretical methods are used to predict the thermodynamic parameters of reactions, and, with relevance to this report, the global warming potential (GWP) index can also be calculated. This report can be useful for future investigations involving global warming gaseous species while providing suggestions on how computations can fill in data gaps when experimental data are unavailable. IUPAC Physical and Biophysical Chemistry Division 2013 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/49360/1/HassanHadiAbdallah2013_Assessmentoftheoreticalmethods.pdf Ramasami, Ponnadurai and Abdallah, Hassan Hadi and Archibong, Edet F. and Blowers, Paul and Ford, Thomas A. and Kakkar, Rita and Shuai, Zhigang and Schaefer, Henry F. (2013) Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report). Pure and Applied Chemistry, 85 (9). pp. 1901-1918. ISSN 0033-4545 http://dx.doi.org/10.1351/PAC-REP-10-02-38
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
language	English
topic	Q Science (General)
spellingShingle	Q Science (General) Ramasami, Ponnadurai Abdallah, Hassan Hadi Archibong, Edet F. Blowers, Paul Ford, Thomas A. Kakkar, Rita Shuai, Zhigang Schaefer, Henry F. Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
description	Global climate change is a major concern as it leads to an increase in the average temperature of the earth's atmosphere. The existence and persistence of some gaseous species in the atmosphere contribute to global warming. Experimental techniques are used to study the kinetics and degradation of global warming gases. However, quantum mechanical methods are also useful for the kinetic and radiative forcing study of global warming species and can precede experimental investigations. Research has also been targeted to develop more adapted procedures using ab initio and density functional theory (DFT) methods. This report provides a global perspective, in simplified manner, of the theoretical studies of the degradation of gas species in the atmosphere with an emphasis on the hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation. En route, the results obtained from these studies are analysed and compared with experimental data where available. Our analyses indicate that the theoretical predictions are in agreement with experimental findings but the predicted parameters are dependent on the method being used. Theoretical methods are used to predict the thermodynamic parameters of reactions, and, with relevance to this report, the global warming potential (GWP) index can also be calculated. This report can be useful for future investigations involving global warming gaseous species while providing suggestions on how computations can fill in data gaps when experimental data are unavailable.
format	Article
author	Ramasami, Ponnadurai Abdallah, Hassan Hadi Archibong, Edet F. Blowers, Paul Ford, Thomas A. Kakkar, Rita Shuai, Zhigang Schaefer, Henry F.
author_facet	Ramasami, Ponnadurai Abdallah, Hassan Hadi Archibong, Edet F. Blowers, Paul Ford, Thomas A. Kakkar, Rita Shuai, Zhigang Schaefer, Henry F.
author_sort	Ramasami, Ponnadurai
title	Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
title_short	Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
title_full	Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
title_fullStr	Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
title_full_unstemmed	Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)
title_sort	assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (iupac technical report)
publisher	IUPAC Physical and Biophysical Chemistry Division
publishDate	2013
url	http://eprints.utm.my/id/eprint/49360/1/HassanHadiAbdallah2013_Assessmentoftheoreticalmethods.pdf http://eprints.utm.my/id/eprint/49360/ http://dx.doi.org/10.1351/PAC-REP-10-02-38
_version_	1643652729989496832
score	13.211869

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC technical report)

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