njit-etd2003-111 - New Jersey Institute of Technology

LIST OF FIGURES
(Continued)
Figure
Page
4.6 Potential energy diagram of acetyl and formyl methyl radical
unimolecular isomerizationl/ dissociations (Units : kcal/mol) 96
4.7 Chemkin kinetic calculations: concentration vs. time 99
4.8 Chemkin kinetic calculations: concentration vs. time 100
4.9 Chemkin kinetic calculations: concentration vs. time 103
5.1 Structure for T5 1 [CH2=C0 + H —> T5 1 4 CH3C.O] 115
5.2 Structure for T52 [CH2C0 + H - T52 —> C.H2CHO] 116
5.3 Structure for T53 [C*H2CHO —> T53 4 CH3C*0] 117
5.4 Structure for T54 [CH3C*0 --> T54 4 CH3 + CO] 119
5.5 Potential energy diagram of CH2=C0 + H 126
5.6 Arrhenius plot for the reaction CH2C0 + H -> CH3 + CO 131
5.7 CH2C0 + H -> products (via T52) k vs. 1000/T at 1 atm 135
5.8 CH2C0 + H -> products (via TS2) k vs. pressure at 298 K 136
5.9 CH2C0 + H -> products (via T52) k vs. pressure at 1000 K 137
5.10 C01-12CHO dissociation k vs. 1000/T at 1 atm 139
5.11 C01-12CHO dissociation k vs. pressure at 1000 K 140
5.12 Comparison of rate constants between Chemaster and ChemRate with
pressure in 600 K with C.H2CHO dissociation 142
5.13 Comparison of rate constants between Chemaster and ChemRate with
pressure in 1000 K with C.H2CHO dissociation 143
6.1 Bond dissociation energy of CH2=CHCH20OH (Units : kcal/mol) 163
6.2A Potential energy diagram for ally! + 02
(a) Isomerizations via H shifts 170
DDS