• Transactions of the Korean Society of Mechanical Engineers
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• v.16 no.1
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• pp.70-76
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• 1992

Ignition of hydrogen-air premixed gas in the vicinity of a hot surface has been investigated. Especially multistep reaction model was compared with a single reaction model. It was found that the multistep model with 48 step elementary chemical reactions produced a phenomenologically reasonable trend in ignition delays. The ignition d(2lays increase as the mixture becomes either fuel-rich or fuel-lean with a minimum near the stoichiometric value. The minimum surface temperature has been deduced by extrapolating predicted ignition delays. It was in quite good agreement with the experimental data.

• Journal of the Korean Chemical Society
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• v.36 no.3
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• pp.366-375
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• 1992

The aminolysis of carbamates are studied MO theoretically using AM1 method. The results indicated that the reactivity is determined by bond-making and-breaking and steric effects; as a result the $B_{AC}2$ mechanism is favored due to favorable contribution of bond formation in agreement with experimental results. We found that although thermal 2＋2 reaction is forbidden, it becomes allowed when the total electrons involved are six in a four-center reaction and proceeds by a consecutive onestep mechanism. Comparison of activation barriers show that greater energy is required in breaking a sigma bond compared with the energy required for breaking a $\pi$ bond, by 17 kcal/mol and the six membered ring structure is favored about 5 kcal/mol sterically.