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Base Construction of the Comprehensive and Universal Combustion Kinetic Model

Research Project

Project/Area Number 23360091
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Thermal engineering
Research InstitutionThe University of Tokyo

Principal Investigator

MIYOSHI Akira  東京大学, 工学(系)研究科(研究院), 准教授 (60229903)

Co-Investigator(Kenkyū-buntansha) TEZAKI Atsumu  富山大学, 理工学研究部, 教授 (50236965)
KUWAHARA Kazunari  大阪工業大学, 工学部, 教授 (00454554)
MURAKAMI Yoshinori  八戸工業高等専門学校, 総合科学科, 准教授 (70293256)
OGUCHI Tatsuo  豊橋技術科学大学, 工学系, 准教授 (90324491)
SAKAI Yasuyuki  福井大学, 工学研究科, 講師 (70511088)
Co-Investigator(Renkei-kenkyūsha) ANDO Hiromitsu  福井大学, 工学研究科, 名誉教授 (40447701)
KOSHI Mitsuo  東京大学, 大学院・工学系研究科, 名誉教授 (20133085)
Project Period (FY) 2011-04-01 – 2014-03-31
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000)
Fiscal Year 2013: ¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2012: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2011: ¥7,800,000 (Direct Cost: ¥6,000,000、Indirect Cost: ¥1,800,000)
Keywords詳細反応機構 / 燃焼 / 熱工学 / 新燃料 / アルコール / エーテル / 芳香族炭化水素 / アルケン / 速度則
Research Abstract

Elucidation of the reaction kinetics of the combustion of existing fuels, which consist of many kinds of compounds, and new generation biofuels, which contains different kinds of compounds, is an inevitable base technology for the reduction of the emissions of carbon dioxide and pollutants from automobile engines. The purpose of this study is to establish the key technology to construct and automatically generate the kinetic models for the comprehensive modeling of the combustion of various compounds by the quantum chemical investigation of the elementary processes and experimental validation of the kinetic models.
The kinetic models have been constructed for the most typical constituent of existing fuel, alkanes, and further extended to the alkenes, alcohols, and ethers. Further, the kinetic mechanisms have been improved for the aromatic hydrocarbons with basic structures.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • Research Products

    (43 results)

All 2014 2013 2012 2011

All Journal Article (12 results) (of which Peer Reviewed: 12 results) Presentation (31 results) (of which Invited: 3 results)

  • [Journal Article] Chemical Kinetics Study on Small-Alkane Ignition Process to Design Optimum Methane-Based Blend for HCCI2014

    • Author(s)
      Kazunari Kuwahara, T akuya T ada, Hiroki T anaka, T akahiro Sako, Masahiro Furutani, Y asuyuki Sakai, and Hiromitsu Ando
    • Journal Title

      SAE International Journal of Fuels and Lubricants

      Volume: 7(掲載決定)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Yield of Formyl Radical from the Vinyl+O_2 Reaction2014

    • Author(s)
      Akira Matsugi and Akira Miyoshi
    • Journal Title

      Int. J. Chem. Kinet

      Volume: 46 Issue: 5 Pages: 260-274

    • DOI

      10.1002/kin.20823

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Chemical Kinetics Study on Small-Alkane Ignition Process to Design Optimum Methane-Based Blend for HCCI2014

    • Author(s)
      Kazunari Kuwahara, Takuya Tada, Hiroki Tanaka, Takahiro Sako, Masahiro Furutani, Yasuyuki Sakai, and Hiromitsu Ando
    • Journal Title

      SAE International Journal of Fuels and Lubricants

      Volume: 7

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on the kinetics and the mechanism for the gas-phase reaction of 1-naphtylmethyl radical with molecular oxygen2013

    • Author(s)
      Tatsuo Oguchi and Yoshinori Murakami
    • Journal Title

      Chem. Phys. Lett

      Volume: 585 Pages: 27-32

    • DOI

      10.1016/j.cplett.2013.08.088

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Modeling of two- and three-ring aromatics formation in the pyrolysis of toluene2013

    • Author(s)
      Akira Matsugi and Akira Miyoshi
    • Journal Title

      Proc. Combust. Inst

      Volume: 34 Issue: 1 Pages: 269-277

    • DOI

      10.1016/j.proci.2012.06.032

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Thermal decomposition of 2-phenylethanol : A computational study on mechanism2013

    • Author(s)
      Yasuyuki Sakai, Hiromitsu Ando, Tatsuo Oguchi, and Yoshinori Murakami
    • Journal Title

      Chem. Phys. Lett

      Volume: 556 Pages: 29-34

    • DOI

      10.1016/j.cplett.2012.11.050

    • Related Report
      2013 Annual Research Report 2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 低温酸化反応機構から考えるオクタン価2012

    • Author(s)
      酒井 康行, 安東 弘光, 桑原 一成
    • Journal Title

      日本燃焼学会誌

      Volume: 54 Pages: 221-229

    • NAID

      10031130751

    • URL

      http://www.combustionsociety.jp/journal/backnumber/mg170.html

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional study of the phenylethyl + O_2 reaction : Kinetic analysis for the low-temperature autoignition of ethylbenzenes2012

    • Author(s)
      Yoshinori Murakami, Tatsuo Oguchi, Kohtaro Hashinoto, Akihiro Nakamura, Y asuyuki Sakai, Hiromitsu Ando
    • Journal Title

      Int. J. Quantum Chem

      Volume: 112 Issue: 8 Pages: 1968-1983

    • DOI

      10.1002/qua.23198

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Size Dependent Fall-off Rate Constants for the Recombination Reactions of Alkyl Radicals with O2 and Implications for Simplified Kinetics of Alkylperoxy Radicals2012

    • Author(s)
      Akira Miyoshi
    • Journal Title

      Int. J. Chem. Kinet

      Volume: 44 Issue: 1 Pages: 59-74

    • DOI

      10.1002/kin.20623

    • Related Report
      2013 Final Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] ガソリンサロゲート燃料の多段着火反応機構2011

    • Author(s)
      酒井 康行, 安東 弘光, 桑原 一成, 古谷正広
    • Journal Title

      自動車技術会論文集

      Volume: 42 Pages: 1125-1130

    • NAID

      130004515743

    • URL

      http://tech.jsae.or.jp/hanbai/list.aspx?parent=jt201105

    • Related Report
      2013 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 量子化学計算によるアルキルベンゼン低温酸化反応機構の検討~芳香環とアルキル側鎖の相互作用の役割2011

    • Author(s)
      村上 能規, 小口 達夫, 橋本公太郎
    • Journal Title

      日本燃焼学会誌

      Volume: 53 Pages: 165-171

    • NAID

      10029756318

    • URL

      http://www.combustionsociety.jp/fullpaper/165pdf/165_1.pdf

    • Related Report
      2013 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Systematic computational study on the unimolecular reactions of alkylperoxy (RO_2), hydroperoxyalkyl (QOOH), and hydroperoxyalkylperoxy (O_2QOOH) radicals2011

    • Author(s)
      Akira Miyoshi
    • Journal Title

      J. Phys. Chem. A

      Volume: 115 Issue: 15 Pages: 3301-3325

    • DOI

      10.1021/jp112152n

    • Related Report
      2013 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Presentation] 化学反応動力学にもとづくオクタン価リファレンス燃料の着火遅れ式(第1報)2014

    • Author(s)
      桑原一成, 多田卓矢, 古谷正広, 大嶋元啓, 小橋好充, 酒井康行, 安東弘光, 松村恵理子, 千田二郎
    • Organizer
      自動車技術会2014年春季学術講演会
    • Place of Presentation
      パシフィコ横浜, 横浜, 神奈川
    • Related Report
      2013 Annual Research Report
  • [Presentation] 噴霧燃焼への詳細反応によるアプローチ2014

    • Author(s)
      三好 明
    • Organizer
      自動車技術会2014年春季学術講演会
    • Place of Presentation
      パシフィコ横浜, 横浜, 神奈川
    • Related Report
      2013 Annual Research Report
  • [Presentation] ジエチルエーテル平坦バーナー低温度炎で発生する多還芳香族生成挙動に飽和脂肪族炭化水素添加が及ぼす影響2013

    • Author(s)
      栄嶋 昌輝, 古谷 正広, 桑原 一成, 酒井康行
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザ Pio, 東京
    • Related Report
      2013 Final Research Report
  • [Presentation] ジエチルエーテルの燃焼化学反応モデリング : 量子化学計算による低温酸化反応経路の推定2013

    • Author(s)
      酒井 康行, 安東 弘光, Ravi Fernandes
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザ Pio, 東京
    • Related Report
      2013 Final Research Report
  • [Presentation] 天然ガス各成分の着火特性に関する化学反応論的解析2013

    • Author(s)
      桑原 一成, 多田 卓矢, 田中 大樹, 佐古孝弘, 酒井 康行, 古谷 正広
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザ Pio, 東京
    • Related Report
      2013 Final Research Report
  • [Presentation] 多環芳香族化合物の燃焼反応と OH ラジカル生成経路の探索2013

    • Author(s)
      村上 能規, 小口 達夫
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザ Pio, 東京
    • Related Report
      2013 Final Research Report
  • [Presentation] セタン価は,均一混合気の着火性に帰着できるのか2013

    • Author(s)
      三好 明
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザ Pio, 東京
    • Related Report
      2013 Final Research Report
  • [Presentation] A Computational Study on the Oxidation Reaction Pathways of Diethyl Ether in the Internal Combustion Engine2013

    • Author(s)
      Yasuyuki Sakai and Hiromitsu Ando
    • Organizer
      9th Asia-Pacific Conference on Combustion
    • Place of Presentation
      Gyeongju, Korea
    • Related Report
      2013 Final Research Report
  • [Presentation] High-temperature oxidation of 1-methylnaphthalene2013

    • Author(s)
      Yoshinori Murakami and Tatsuo Oguchi
    • Organizer
      9th Asia-Pacific Conference on Combustion
    • Place of Presentation
      Gyeongju, Korea
    • Related Report
      2013 Final Research Report
  • [Presentation] Chemical Kinetic Aspects of Combustion of Alternative Fuels2013

    • Author(s)
      Akira Miyshi
    • Organizer
      9th Asia-Pacific Conference on Combustion
    • Place of Presentation
      Gyeongju, Korea
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Invited
  • [Presentation] High-temperature oxidation of 1-methylnaphthalene2013

    • Author(s)
      Yoshinori Murakami and Tatsuo Oguchi
    • Organizer
      9th Asia-Pasific Conference on Combustion
    • Place of Presentation
      Gyeongju, Korea
    • Related Report
      2013 Annual Research Report
  • [Presentation] A Computational Study on the Oxidation Reaction Pathways of Diethyl Ether in the Internal Combustion Engines2013

    • Author(s)
      Yasuyuki Sakai and Hiromitsu Ando
    • Organizer
      9th Asia-Pasific Conference on Combustion
    • Place of Presentation
      Gyeongju, Korea
    • Related Report
      2013 Annual Research Report
  • [Presentation] セタン価は、均一混合気の着火性に帰着できるのか2013

    • Author(s)
      三好 明
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザPio, 東京
    • Related Report
      2013 Annual Research Report
  • [Presentation] 多環芳香族化合物の燃焼反応とOHラジカル生成経路の探索2013

    • Author(s)
      村上 能規, 小口 達夫
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザPio, 東京
    • Related Report
      2013 Annual Research Report
  • [Presentation] 天然ガス各成分の着火特性に関する化学反応論的解析2013

    • Author(s)
      桑原 一成, 多田 卓矢, 田中 大樹, 佐古 孝弘, 酒井 康行, 古谷 正広
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザPio, 東京
    • Related Report
      2013 Annual Research Report
  • [Presentation] ジエチルエーテルの燃焼化学反応モデリング:量子化学計算による低温酸化反応経路の推定2013

    • Author(s)
      酒井 康行, 安東 弘光, Ravi Fernandes
    • Organizer
      第51回燃焼シンポジウム
    • Place of Presentation
      大田区産業プラザPio, 東京
    • Related Report
      2013 Annual Research Report
  • [Presentation] Low temperature oxidation of butanol : theoretical kinetic modeling2012

    • Author(s)
      Tatsuo Oguchi, Motoki Ito, and Akira Miyoshi
    • Organizer
      22nd International Symposium on Gas Kinetics
    • Place of Presentation
      Boulder , USA
    • Related Report
      2013 Final Research Report
  • [Presentation] Chemical Kinetic Modeling on the Benzylic H-Atom Shift Reaction of RO2 Radical2012

    • Author(s)
      Yasuyuki Sakai, Akihiro Nakamura, Hiromitsu Ando, Tatsuo Oguchi, Yoshinori Murakami
    • Organizer
      34th International Symposium on Combustion
    • Place of Presentation
      Warsaw, Poland
    • Related Report
      2013 Final Research Report 2012 Annual Research Report
  • [Presentation] 炭化水素の部分酸化が燃焼特性に与える影響2012

    • Author(s)
      三好 明
    • Organizer
      第50回燃焼シンポジウム
    • Place of Presentation
      ウィンクあいち, 名古屋, 愛知
    • Related Report
      2013 Final Research Report
  • [Presentation] Chemistry of Combustion2012

    • Author(s)
      Akira Miyoshi
    • Organizer
      第28回化学反応討論会
    • Place of Presentation
      九州大学筑紫キャンパス,春日, 福岡
    • Related Report
      2013 Final Research Report
    • Invited
  • [Presentation] KUCRS - Detailed Kinetic Mechanism Generator for V ersatile Fuel Components and Mixtures2012

    • Author(s)
      Akira Miyoshi
    • Organizer
      8th International Conference on Modeling and Diagnostics for Advanced Engine Systems (COMODIA 2012)
    • Place of Presentation
      Fukuoka Recent Hotel, Fukuoka, Japan
    • Related Report
      2013 Final Research Report
  • [Presentation] KUCRS - Detailed Kinetic Mechanism Generator for Versatile Fuel Components and Mixtures2012

    • Author(s)
      Akira Miyoshi
    • Organizer
      8th International Conference on Modeling and Diagnostics for Advanced Engine Systems (COMODIA 2012)
    • Place of Presentation
      福岡リーセントホテル, 福岡
    • Related Report
      2012 Annual Research Report
  • [Presentation] Chemistry of Combustion2012

    • Author(s)
      Akira Miyoshi
    • Organizer
      第28回化学反応討論会
    • Place of Presentation
      九州大学筑紫キャンパス, 春日市, 福岡県
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 炭化水素の部分酸化が燃焼特性に与える影響2012

    • Author(s)
      三好 明
    • Organizer
      第50回燃焼シンポジウム
    • Place of Presentation
      愛知県産業労働センター・ウィンクあいち, 名古屋
    • Related Report
      2012 Annual Research Report
  • [Presentation] Low Temperature Oxidation of Butanol: Theoretical Kinetic Modeling2012

    • Author(s)
      Tatsuo Oguchi
    • Organizer
      22nd International Symposium on Gas Kinetics
    • Place of Presentation
      Boulder, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] 量子化学計算によるナフチルラジカルと酸素分子の反応素過程に関する検討2011

    • Author(s)
      村上 能規
    • Organizer
      第49回燃焼シンポジウム
    • Place of Presentation
      慶應義塾大学, 横浜, 神奈川.
    • Related Report
      2013 Final Research Report
  • [Presentation] Molecular size dependent fall-off rate constants for the recombination reactions of alkyl radicals with O_22011

    • Author(s)
      Akira Miyoshi
    • Organizer
      7th International Conference on Chemical Kinetics
    • Place of Presentation
      MIT , Cambridge, USA
    • Related Report
      2013 Final Research Report
  • [Presentation] A Quantum Chemical Study on New Addition Reaction Pathways of Benzylperoxy Radical2011

    • Author(s)
      Yasuyuki Sakai, T atsuo Oguchi, Y oshinori Murakami, Akihiro Nakamura, Hiromitsu Ando, and Kohtaro Hashimoto
    • Organizer
      7th International Conference on Chemical Kinetics
    • Place of Presentation
      MIT , Cambridge, USA
    • Related Report
      2013 Final Research Report
  • [Presentation] A Quantum Chemical Study on New Addition Reaction Pathways of Benzylperoxy Radical2011

    • Author(s)
      Yasuyuki Sakai
    • Organizer
      7th International Comference on Chemical Kinetics
    • Place of Presentation
      MIT, Cambridge, USA
    • Related Report
      2011 Annual Research Report
  • [Presentation] Molecular size dependent fall-off rate constants for the recombination reactions of alkyl radicals with O22011

    • Author(s)
      Akira Miyoshi
    • Organizer
      7th International Comference on Chemical Kinetics
    • Place of Presentation
      MIT, Cambridge, USA
    • Related Report
      2011 Annual Research Report
  • [Presentation] 量子化学計算によるナフチルラジカルと酸素分子の反応素過程に関する検討2011

    • Author(s)
      村上 能規
    • Organizer
      第49回燃焼シンポ
    • Place of Presentation
      慶應義塾大学 ,日吉, 神奈川
    • Related Report
      2011 Annual Research Report

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Published: 2011-04-06   Modified: 2019-07-29  

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