Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
The Effect of Temperature on Promotion of the Oxidation of Nitric Oxide and Propene by the Thermal Decomposition of Peroxyacetyl Nitrate (PAN) under Dark Conditions
An Approach by Computer Simulation
Issei IWAMOTOHisao MORITAAtsushi KOSAKAHitoshi TANIHARAKazuyoshi MITASoichi OTSUKAKazuhiko SAKAMOTO
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1995 Volume 2 Issue 4 Pages 186-195

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Abstract

The first-order rate constants of PAN decomposition were experimentally determined in the temperature range from 12 to 35°C. Simulation calculation was also performed under quasi-atmospheric conditions by a modified chemical reaction model including the experimentally determined rate constants of PAN decomposition. It was revealed from these studies that oxidation of nitric oxide is promoted by PAN decomposition in the presence of propene because of the addition of new pathways containing OH radical as chain carrier and that the degree of promotion of oxidation is controlled by the decomposition rate of PAN which has strong temperature dependence.

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