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

从头算分子法研究气相二恶英的热力学及其反应动力学

基本信息

批准号：
11555195
负责人：
FUWA Akio
金额：
$ 8.64万
依托单位：
Waseda University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
1999
资助国家：
日本
起止时间：
1999 至 2002
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-11555195/
关键词：
Dioxins Thermodynamic Parameter Quantum Chemistry Calculation dioxins ab initio MO thermodynamic ad initio molecular orbital method thermodynamic equilibrium calculation sulfur dioxide inhibitors heterogeneous reaction ab initio mole

项目摘要

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.

本研究采用ab-initio分子轨道法，结合热力学平衡计算和量子化学计算，对二恶英气相的热力学研究及其反应动力学进行了分析。这项研究有助于分析以下几点二苯并偶氮二恶英、二苯并呋喃和联苯在C-H-O体系气相中的平衡计算氧和氯化氢对二恶英生成/分解行为影响的热力学观点4二氧化硫加入对二恶英生成/分解行为影响的碘动力学观点5用ab-initio分子轨道计算分析铜对pcdd生成反应的催化作用6用ad-initio分析铜催化剂对高毒多色二苯并对二恶英生成反应的最小能量路径分子轨道计算7用ab-initio分子轨道计算确定多相多氯苯生成多氯联苯的基本反应路径8多相体系中二恶英前体物质氯化机理分析本研究明确了以下几个问题(a)二恶英高精度动力学参数的计算；(b)提出二恶英脱位的实际操作条件；(c)研究添加抑制剂抑制二恶英的可行性；(d)鉴定生成反应。这些结果表明，这些新的学术和工业知识是建立二恶英抑制/分解技术的重要指标。