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KINETIC MODELING OF HIGH-TEMPERATURE OXIDATION AND PYROLYSIS OF ONE-RINGED AROMATIC AND ALKANE COMPOUNDS
by
Enoch Edward Dames
A Dissertation Presented to the
FACULTY OF THE USC GRADUATE SCHOOL
UNIVERSITY OF SOUTHERN CALIFORNIA
In Partial Fulfilment of the
Requirements for the Degree
DOCTOR OF PHILOSOPHY
(MECHANICAL ENGINEERING)
August 2012
Copyright 2012 Enoch Edward Dames
Object Description
| Title | Kinetic modeling of high-temperature oxidation and pyrolysis of one-ringed aromatic and alkane compounds |
| Author | Dames, Enoch Edward |
| Author email | enoch.dames@gmail.com;enoch.dames@gmail.com |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Mechanical Engineering |
| School | Viterbi School of Engineering |
| Date defended/completed | 2012-07-05 |
| Date submitted | 2012-07-05 |
| Date approved | 2012-07-05 |
| Restricted until | 2012-07-05 |
| Date published | 2012-07-05 |
| Advisor (committee chair) | Wang, Hai |
| Advisor (committee member) |
Krylov, Anna I. Egolfopoulos, Fokion N. |
| Abstract | Future internal combustion engine design will rely on accurate kinetic models of surrogate fuels that mimic their fossil fuel derived counterparts, having hundreds or thousands of different chemical species. At the same time, technological advances in alternative fuel production will enable tailor made surrogate fuels for use in pre-existing internal combustion engines. For these reasons, a large collaborative effort has been underway to identify and understand key species and their reaction kinetics. This work focuses on two such compound classes - one-ringed aromatics and alkanes, as they make up a significant portion of almost all transportation fuels. ❧ Attempts at understanding the combustion characteristics of new compounds frequently results in the identification of missing kinetic pathways and/or key intermediate species. For a kineticist, there is never a lack of new and interesting reactions to explore. This thesis work presents mechanisms seeking to explain observed behavior in the three different premixed flame regions: the postflame region, the flame sheet, and the preflame region. ❧ Three topics will be addressed: 1) persistent free radicals in large aromatic compounds, which serve as analogs to systems in nascent and mature soot that may help explain the continued growth of soot in the postflame region where hydrogen radicals are scarce. 2) mutual isomerization through H-atom shifts in benzylic and methylphenyl type radicals for toluene, and o-, m-, and p-xylene isomers. The relative structure of xylene isomers and specifically the number of H atoms immediately adjacent to the methyl groups can have a direct impact on their high-temperature oxidation and appear to explain the observed differences in xylene oxidation behind reflected shock waves and in laminar premixed flames. 3) the isomerization and dissociation of cyclohexyl radicals, which marks a necessary step towards a detailed understanding of dehydrogenation from cyclohexane and methylcyclohexane to benzene and toluene. Focus lies on branching fractions of cyclohexyl isomerization/dissociation for various temperatures and pressures, and its relationship to differing observations on the role of early dehydrogenation in benzene formation for various flame configurations. |
| Keyword | combustion; kinetics; reaction rate theory; ab initio; gas-phase chemistry; soot |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Provenance | Electronically uploaded by the author |
| Type | texts |
| Legacy record ID | usctheses-m |
| Contributing entity | University of Southern California |
| Rights | Dames, Enoch Edward |
| Physical access | The author retains rights to his/her dissertation, thesis or other graduate work according to U.S. copyright law. Electronic access is being provided by the USC Libraries in agreement with the author, as the original true and official version of the work, but does not grant the reader permission to use the work if the desired use is covered by copyright. It is the author, as rights holder, who must provide use permission if such use is covered by copyright. The original signature page accompanying the original submission of the work to the USC Libraries is retained by the USC Libraries and a copy of it may be obtained by authorized requesters contacting the repository e-mail address given. |
| Repository name | University of Southern California Digital Library |
| Repository address | USC Digital Library, University of Southern California, University Park Campus MC 7002, 106 University Village, Los Angeles, California 90089-7002, USA |
| Repository email | cisadmin@lib.usc.edu |
| Archival file | uscthesesreloadpub_Volume4/etd-DamesEnoch-912.pdf |
Description
| Title | Page 1 |
| Contributing entity | University of Southern California |
| Repository email | cisadmin@lib.usc.edu |
| Full text | KINETIC MODELING OF HIGH-TEMPERATURE OXIDATION AND PYROLYSIS OF ONE-RINGED AROMATIC AND ALKANE COMPOUNDS by Enoch Edward Dames A Dissertation Presented to the FACULTY OF THE USC GRADUATE SCHOOL UNIVERSITY OF SOUTHERN CALIFORNIA In Partial Fulfilment of the Requirements for the Degree DOCTOR OF PHILOSOPHY (MECHANICAL ENGINEERING) August 2012 Copyright 2012 Enoch Edward Dames |
