Dissertation Information for Lyudmila MoskalevaNAME:
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SCHOOL: ADVISORS: COMMITTEE MEMBERS: MPACT Status: Fully Complete Title: Computational studies of combustion systems pertinent to nitrogen oxides and incipient soot formation Abstract: "This dissertation consists of two parts. The first part ""A new path to prompt NO and relevant combustion systems"" is devoted to N-chemistry in hydrocarbon combustion. The cornerstone of Part I is Chapter 1, where a new spin-conserved path was proposed for the CH( 2 Ð) + N 2 reaction at temperatures relevant to prompt (non-Zeldovich) NO formation. The result of ab initio molecular orbital/statistical theory calculations reveals that the CH( 2 Ð) + N 2 reaction takes place primarily via the ground electronic doublet potential energy surface producing H + NCN, instead of the commonly assumed spin-forbidden HCN + N( 4 S) products. Other studies presented in Part I provide much needed insight into the mechanisms and kinetics of several related reactions, such as those important for modeling high temperature shock-tube data on the CH + N 2 system. |
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