Thermodynamic research and its reaction dynamics of dioxins for the gas phase using ab-initio molecular

点击翻译按钮获取中文摘要

In this study, Thermodynamic research and its reaction dynamics of dioxins for the gas phase were analyzed using ab-initio molecular orbital method using thermodynamic equilibrium caloulation and quantum chemistry calculation. This study aided to analyze the following point.1 Calculation of the themodynamic paraieters of dioxins using semi-inperial molecular orbital method with PM3 Hamiltonian.2 Equilibrium calculation of dibenazo-dioxin, dibenzo-furan and bifhenyl for the gas phase in the C-H-O system.3 Thermodynamic viewpoint of the influence of oxygan and hydrogen chloride on dioxins generation/decomposition behavior4 Thaniodynaniic viewfoint of the influence of sulfur dioxide addition on dioxins generation/deccnposition behavior5 Analysis of catalytic effect of copper on PCDDs generation reaction using ab-initio molecular orbital calculation6 Analysis of minimum energy path on high toxic polycolorinated dibenzo-para-dixons gaieration reaction considering cosper catalyst using ad-initio molecular orbital calculation7 Specification of elementary reaction path on polychlorinated biphenyls genoration from polychlorinated benzenes in heterogeneous phase using ab-initio molecular orbital calculation8 Analysis of mechanism on chlorinaticn of dioxin precursor substances in heterogeneous systemIn this study, it has been clarified the follows point (a) Calculation of the high precision thennodynaraic parameters of dioxin, (b) Proposal of real operation condition of capacitating to dioxins decoraposition, (c) investigation of availability for suppression of dioxins using addition of inhibitors and (d) identification of generation reaction. These results are obtained that these new knowledge of scholarly and industrial are important indicator for establishing dioxins inhibition/decomposition technique.