2002 Fiscal Year Annual Research Report

非経験的分子軌道法による気相ダイオキシン類の熱力学的研究及びその反応ダイナミクス

Research Project

Project/Area Number	11555195
Research Institution	Waseda University
Principal Investigator	不破章雄早稲田大学, 理工学部, 教授 (60139508)
Co-Investigator(Kenkyū-buntansha)	石崎貴裕日本学術振興会, 特別研究員
Keywords	dioxins / ab initio MO / thermodynamic
Research Abstract	本年度は、本課題の最終年度として研究の総括を行った。総括事項は以下の通りである。 (1)半経験的分子軌道法PM3ハミルトニアンを用いたダイオキシン類の熱力学パラメータの算定 (2)C-H-O系におけるダイオキシン類の気相平衡計算 (3)ダイオキシン類の生成・分解挙動に対する酸素及び塩化水素の影響の熱力学的考察 (4)ダイオキシン類の生成・分解挙動に対するSO2(g)添加効果の熱力学的考察 (5)非経験的分子軌道法計算によるPCDDs生成反応に対する銅の触媒効果の解析 (6)非経験的分子軌道法計算による銅触媒を考慮した高毒性PCDDs生成反応の最小エネルギー経路の算定 (7)非経験的分子軌道法計算を用いた気固不均一系におけるポリ塩化ベンゼンからのPCBs生成の素反応経路の特定 (8)非経験的分子軌道法計算を用いた気固不均一系におけるダイオキシン類前駆物質の塩化反応機構の解明研究(1)〜(2)において、ダイオキシン類の生成・分解挙動を明らかにするとともに、ダイオキシン類の高効率分解を達成しうる炉内雰囲気の提唱を達成した。研究(3)〜(8)において、重金属触媒存在下でのダイオキシン類の生成反応において最も重要な素反応過程が、前駆物質の塩化反応であることを明らかにした。また、この結果に派生して、ダイオキシン類の抑制技術としては、インヒビタ類の添加が有用であることを提案した。

Research Products
(13 results)

All Other

All Publications (13 results)

[Publications] N.Saito, A.Fuwa: "Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory"Global Symposium of Recycling, Waste Treatment and Clean Technology (REWAS' 99). 2009-2018 (1999)
[Publications] N.Saito, T.Ishizaki, A.Fuwa: Toxic.Environ.Chem.. 74. 161-179 (2000)
[Publications] N.Saito, A.Fuwa: "Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 hamiltonian"Chemosphere. 40. 131-145 (2000)
[Publications] N.Saito, T.Ishizaki, A.Fuwa: "Gas phase equilibria for dibenzo-p-dioxin, dibenzo-p-furane and biphenyl in the C-H-O system"Toxic.Environ.Chem.. 75. 165-177 (2000)
[Publications] N.Saito, M.Hirota, A.Fuwa: "The roles metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry"Second International Conference on Processing Materials for Properties (PMP II). 727-732 (2000)
[Publications] M.Hirota, J.Kato, N.Saito, A.Fuwa: Toxic.Environ.Chem.. 81(3). 133-147 (2001)
[Publications] M.Hirota, T.Araki, A.Fuwa: "Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital calculation"Mater.Trans., JIM. 42(12). 2537-2542 (2001)
[Publications] M.Hirota, S.Asakura, A.Fuwa: "Quantum chemistry analysis on dioxins generation reactions via chlorination of precursor substances"Proc.Fourth Pacific Rim Int.Conf.on Advanced Materials and Processing (PRICM4). 2213-2216 (2001)
[Publications] M.Hirota, A.Fuwa: "The effect of sulfur dioxide addition on dioxins generation and decomposition behaviors from thermodynamics view"Resources Processing Society of Japan. 49(1). 16-22 (2002)
[Publications] M.Hirota, T.Araki, M.Michihashi, A.Fuwa: Recycling and Waste Treatment in Mineral and Metal Processing : Technical and Economic Aspects. 735-741 (2002)
[Publications] M.Hirota, S.Asakura, W.Takahama, A.Fuwa: "The effect of sulfur dioxide addition on dioxins generation and decomposition behaviors by thermodynamic equilibrium calculation"Recycling and Waste Treatment in Mineral and Metal Processing : Technical and Economic Aspects. 693-701 (2002)
[Publications] A.Fuwa, M.Hirota: "Theoretical study of dioxins formation considering copper catalytic effects using quantum chemistry calculation"Annual Reports of Casio Science Promotion Foundation. 68-69 (2002)
[Publications] M.Hirota, H.Takashita, J.Kato, A.Fuwa: Chemosphere. 50. 457-467 (2002)

2002 Fiscal Year Annual Research Report

非経験的分子軌道法による気相ダイオキシン類の熱力学的研究及びその反応ダイナミクス

Principal Investigator

不破 章雄 早稲田大学, 理工学部, 教授 (60139508)

Research Products

[Publications] N.Saito, A.Fuwa: "Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory"Global Symposium of Recycling, Waste Treatment and Clean Technology (REWAS' 99). 2009-2018 (1999)

[Publications] N.Saito, T.Ishizaki, A.Fuwa: Toxic.Environ.Chem.. 74. 161-179 (2000)

[Publications] N.Saito, A.Fuwa: "Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 hamiltonian"Chemosphere. 40. 131-145 (2000)

[Publications] N.Saito, T.Ishizaki, A.Fuwa: "Gas phase equilibria for dibenzo-p-dioxin, dibenzo-p-furane and biphenyl in the C-H-O system"Toxic.Environ.Chem.. 75. 165-177 (2000)

[Publications] N.Saito, M.Hirota, A.Fuwa: "The roles metallic compounds on dioxins generation-decomposition behavior from thermodynamics and quantum chemistry"Second International Conference on Processing Materials for Properties (PMP II). 727-732 (2000)

[Publications] M.Hirota, J.Kato, N.Saito, A.Fuwa: Toxic.Environ.Chem.. 81(3). 133-147 (2001)

[Publications] M.Hirota, T.Araki, A.Fuwa: "Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital calculation"Mater.Trans., JIM. 42(12). 2537-2542 (2001)

[Publications] M.Hirota, S.Asakura, A.Fuwa: "Quantum chemistry analysis on dioxins generation reactions via chlorination of precursor substances"Proc.Fourth Pacific Rim Int.Conf.on Advanced Materials and Processing (PRICM4). 2213-2216 (2001)

[Publications] M.Hirota, A.Fuwa: "The effect of sulfur dioxide addition on dioxins generation and decomposition behaviors from thermodynamics view"Resources Processing Society of Japan. 49(1). 16-22 (2002)

[Publications] M.Hirota, T.Araki, M.Michihashi, A.Fuwa: Recycling and Waste Treatment in Mineral and Metal Processing : Technical and Economic Aspects. 735-741 (2002)

[Publications] M.Hirota, S.Asakura, W.Takahama, A.Fuwa: "The effect of sulfur dioxide addition on dioxins generation and decomposition behaviors by thermodynamic equilibrium calculation"Recycling and Waste Treatment in Mineral and Metal Processing : Technical and Economic Aspects. 693-701 (2002)

[Publications] A.Fuwa, M.Hirota: "Theoretical study of dioxins formation considering copper catalytic effects using quantum chemistry calculation"Annual Reports of Casio Science Promotion Foundation. 68-69 (2002)

[Publications] M.Hirota, H.Takashita, J.Kato, A.Fuwa: Chemosphere. 50. 457-467 (2002)

不破章雄早稲田大学, 理工学部, 教授 (60139508)