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

本研究采用从头算分子轨道方法，结合热力学平衡计算和量子化学计算，对二恶英在气相中的热力学及其反应动力学进行了分析。本研究分析了以下几点：1.用PM3哈密顿半经验分子轨道方法计算二恶英的热力学参数；2.二苯并二恶英的平衡计算；3氧和氯化氢对二恶英生成/分解行为影响的热力学观点4二氧化硫加成对二恶英生成/分解行为影响的热力学观点5用从头算分子轨道计算分析铜对二恶英生成反应的催化作用6用从头算方法分析高毒多色二苯并对二氧杂环己烷催化反应的最小能量路径7用从头算方法对二恶英前体多相氯化反应的基元反应路径进行从头算分子轨道计算阐明了以下几点：(A)高精度二恶英动力学参数的计算；(B)对二恶英解位的实际操作条件的建议；(C)添加抑制剂抑制二恶英的有效性的研究；(D)生成反应的识别。这些结果表明，这些学术界和工业界的新知识是建立二恶英抑制/分解技术的重要指标。

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.