| Project/Area Number |
12650216
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Thermal engineering
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| Research Institution | Ritsumeikan University |
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Principal Investigator |
YOSHIHARA Yoshinobu Ritsumeikan Univ., Fac. Science and Engineering, Professor, 理工学部, 教授 (30174999)
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| Co-Investigator(Kenkyū-buntansha) |
ISHIZU Junichi KANEKA CORPORATION, PVC & Chemicals Division, Assistant Manager, 化学事業部, 主任
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| Project Period (FY) |
2000 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥3,500,000 (Direct Cost: ¥3,500,000)
Fiscal Year 2001: ¥700,000 (Direct Cost: ¥700,000)
Fiscal Year 2000: ¥2,800,000 (Direct Cost: ¥2,800,000)
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| Keywords | Waste Processing / Dioxins / Solid Waste Incinerator / Modeling / Gibbs Function / Thermal Equilibrium / 熱力学平行解析 / ダイオキシン / 熱力学平衡解析 / 分子軌道法 / 多元素・多相化学平衡計算 / 都市ゴミ / ダイオキシン発生・制御メカニズム / 無機塩素化合物 / 有機塩素化合物 |
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| Research Abstract |
In this study, thermo-chemical properties such as enthalpy, entropy and Gibb's free energies of PCDDs/DFs have been calculated based on ab initio quantum chemistry using B3LYP/6-311 + G(2d,p)// B3LYP/6-31G(d) basis set and CBS-4M. Results show that B3LYP/6-311 + G(2d,p)// B3LYP/6-31 G(d) basis set gives more accurate value than CBS-4M for the halogenide. Using the computed thermo-chemical properties of PCDDs/DFs, the governing mechanisms of dioxin generation have been discussed based on multi-phase chemical equilibrium in regard to a multi-element system. The result well explains the characteristic of PCDDs/DFs emission in municipal solid waste incinerator. It is also pointed out that he temperature dependence of predicted congener patterns for PCDDs/DFs well coincide with those of experiments.
Furthermore, the model for de novo synthesis of PCDDs/DFs on the fly ash surface proposed by Hang et al. has been compared with the experimental results obtained by using the electrically heated flow reactor. It is revealed that the employed model well predicts the amount of PCDDs/DFs generation if the fly ash contains relatively small amount of Cu around 0.05 wt%. On the other hand, it is noted that several percent of Cu contained in fly ash strongly promoted de novo synthesis of PCDDs/DFs. This suggests that the modeling of PCDDs/DFs emission form the incineration of Cu rich waste such as shredder dust has to take Cu effect into account.
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