Kinetics and dynamics investigations of reaction of naphthalene+ OH at 240-340 K and 1-3 torr, A review of kinetics of (PAH) +OH, and review of carbon dioxide.

摘要

In the first chapter, studies in literature about CO2, the most substantial anthropogenic greenhouse gas, are reviewed. The major sources of CO2 emissions, the total global emission of CO2 from cement and concrete manufacturing, methods of CO2 removal, and the possible effects of CO2 emissions on climate change, are discussed. The kinetics of polycyclic aromatic hydrocarbons (PAHs) with OH radicals were reviewed in chapter two, which suggested more extensive temperature dependent kinetics studies for PAH + OH reactions are necessary to comprehend their atmospheric behavior. In chapter three, the rate constant for the gas phase reaction of hydroxyl radicals (OH) with naphthalene was determined at 240-340 K and a total pressure of 1-3 Torr using the combination of relative rate method with discharge flow and mass spectrometry (RR/DF/MS) technique. The reaction of OH with naphthalene was found to be essentially independent of pressure in a range of 1-3 Torr at both 298 K and 340 K. At 240 --- 340 K, the rate constant of this reaction was found to be negatively dependent on temperature, with an Arrhenius expression of k1 = (1.05+/-0.20) x 10-12 exp [(986+/-53)/T] cm 3 molecule-1 s-1. Chapter four presents the results of theoretical investigation on the reaction of naphthalene with OH using density function theory (DFT) at B3LYP/6- 311G(d,p) level of theory. The computational results suggest that the addition of OH to a-position of naphthalene is expected to be the dominant reaction pathway, which is consistent with the experimental kinetic results.