Login

Publications  •  Project Statistics

Glossary  •  Schools  •  Disciplines
People Search: 
   
Title/Abstract Search: 

Dissertation Information for Lyudmila Moskaleva

NAME:
- Lyudmila Moskaleva

DEGREE:
- Ph.D.

DISCIPLINE:
- Chemistry

SCHOOL:
- Emory University (USA) (2001)

ADVISORS:
- Ming-Chang Lin

COMMITTEE MEMBERS:
- Joel M. Bowman
- Michael C. Heaven

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.

In Part II, the results of several ab initio MO/statistical theory studies are presented on the reactions, which may play role in the incipient stages of soot and polycyclic aromatic hydrocarbons (PAHs) formation. For example, in Chapter 3, the reaction of methyl and cyclopentadienyl radicals was shown to lead to the formation of the ""first aromatic ring"". The role of cyclopentadienyl radical as a potential PAHs precursor is pointed out and some of its interesting chemistry revealed. Other important reactions studied are the unimolecular decomposition of the n -C 4 H 3 radical and o -benzyne. For the latter, the relative importance of the isomerization pathway to m - and p -benzynes has been revealed.

Many systems involve radical-radical reactions without intrinsic reaction barriers; the rate constants of these processes were predicted with variational RRKM theory.

The versatility and utility of theoretical methods in resolving complex practical problems encountered by experimentalists, which would otherwise take years to understand, are fully demonstrated."

MPACT Scores for Lyudmila Moskaleva

A = 0
C = 0
A+C = 0
T = 0
G = 0
W = 0
TD = 0
TA = 0
calculated 2008-04-07 07:51:05

Advisors and Advisees Graph