IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v310y2024ics036054422403038x.html
   My bibliography  Save this article

Theoretical reaction kinetics predictions for acetone and ketene with NH2 radicals: Implications on acetone/ammonia kinetic modeling

Author

Listed:
  • Zhang, Yiran
  • Fu, Li
  • Wang, Sihao
  • Ning, Hongbo

Abstract

The cross-reaction kinetics of acetone/ketene (CH3COCH3/CH2CO) + amino (NH2) radicals are first theoretically reported for a wide range of conditions (T = 300–2500 K and P = 0.1–100 atm) in this work. The high-level electronic structure method CCSD(T)/cc-pVnZ(n = T, Q)//B3LYP-D3BJ/6–311++G(d,p) is used to explore the potential energy profiles on which the temperature- and pressure-dependence kinetic behaviors of the title reactions are characterized using the Rice-Ramsperger-Kassel-Marcus/Master Equation (RRKM/ME) theory. Corrections of the one-dimensional hindered rotor approximation and asymmetric Eckart tunneling effect are also included in the rate constant calculations. Furthermore, this work delves into the competitive relationships among the H-abstraction, NH2 addition and addition-dissociation reaction pathways. For CH3COCH3 + NH2, the H-abstraction reaction of CH3COCH3 is highly favored over the addition-dissociation reaction and other isomerization channels. For CH2CO + NH2, the reaction channel of addition-dissociation to form CH2NH2 + CO under low temperature conditions is more advantageous, while the H-abstraction reaction plays a dominant role under combustion conditions (T ≥ 1000 K). To reveal the impact of the studied reaction kinetics on model predictions, the rate constants of dominant reaction channels calculated in this work are incorporated into a kinetic model for the auto-ignition, oxidation and pyrolysis of CH3COCH3/NH3 mixtures. The simulated results show that the effect of the updated rate constants on ignition delay time is mainly at low temperatures and the promotion effect of CH3COCH3 addition on the ignition of NH3 presents a nonlinear enhancement. The updated rate constants can also accelerate the consumption of CH3COCH3 and CH2CO formation, while also influence the concentration distributions of other significant species (e.g., NH3, CO). Therefore, the cross-reaction kinetics of CH3COCH3/CH2CO + NH2 are critical in controlling the fuel consumption, important intermediate formation and ignition delay time of CH3COCH3/NH3 mixtures.

Suggested Citation

  • Zhang, Yiran & Fu, Li & Wang, Sihao & Ning, Hongbo, 2024. "Theoretical reaction kinetics predictions for acetone and ketene with NH2 radicals: Implications on acetone/ammonia kinetic modeling," Energy, Elsevier, vol. 310(C).
  • Handle: RePEc:eee:energy:v:310:y:2024:i:c:s036054422403038x
    DOI: 10.1016/j.energy.2024.133262
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S036054422403038X
    Download Restriction: Full text for ScienceDirect subscribers only

    File URL: https://libkey.io/10.1016/j.energy.2024.133262?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Zhu, Jizhen & Zhou, Dezhi & Yang, Wenming & Qian, Yong & Mao, Yebing & Lu, Xingcai, 2023. "Investigation on the potential of using carbon-free ammonia in large two-stroke marine engines by dual-fuel combustion strategy," Energy, Elsevier, vol. 263(PB).
    2. H. Singh & Y. Chen & A. Staudt & D. Jacob & D. Blake & B. Heikes & J. Snow, 2001. "Evidence from the Pacific troposphere for large global sources of oxygenated organic compounds," Nature, Nature, vol. 410(6832), pages 1078-1081, April.
    3. Raza, Hassan & Woo, Sanghee & Kim, Hongsuk, 2022. "Investigation of an ammonium carbamate–based SCR system for NOx reduction in diesel engines under transient conditions," Energy, Elsevier, vol. 251(C).
    4. Issayev, Gani & Giri, Binod Raj & Elbaz, Ayman M. & Shrestha, Krishna P. & Mauss, Fabian & Roberts, William L. & Farooq, Aamir, 2022. "Ignition delay time and laminar flame speed measurements of ammonia blended with dimethyl ether: A promising low carbon fuel blend," Renewable Energy, Elsevier, vol. 181(C), pages 1353-1370.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Shi, Guodong & Li, Pengfei & Li, Kesheng & Hu, Fan & Liu, Qian & Zhou, Haoyu & Liu, Zhaohui, 2023. "Insight into NOx formation characteristics of ammonia oxidation in N2 and H2O atmospheres," Energy, Elsevier, vol. 285(C).
    2. Kumar, Laveet & Sleiti, Ahmad K., 2024. "Systematic review on ammonia as a sustainable fuel for combustion," Renewable and Sustainable Energy Reviews, Elsevier, vol. 202(C).
    3. Rafael Estevez & Francisco J. López-Tenllado & Laura Aguado-Deblas & Felipa M. Bautista & Antonio A. Romero & Diego Luna, 2023. "Current Research on Green Ammonia (NH 3 ) as a Potential Vector Energy for Power Storage and Engine Fuels: A Review," Energies, MDPI, vol. 16(14), pages 1-33, July.
    4. Cai, Tao & Zhao, Dan & Chan, Siew Hwa & Shahsavari, Mohammad, 2022. "Tailoring reduced mechanisms for predicting flame propagation and ignition characteristics in ammonia and ammonia/hydrogen mixtures," Energy, Elsevier, vol. 260(C).
    5. Wei, Wenwen & Li, Gesheng & Zhang, Zunhua & Long, Yanxiang & Zhang, Hanyuyang & Huang, Yong & Zhou, Mengni & Wei, Yi, 2023. "Effects of ammonia addition on the performance and emissions for a spark-ignition marine natural gas engine," Energy, Elsevier, vol. 272(C).
    6. Binod Raj Giri & Krishna Prasad Shrestha & Tam V.-T. Mai & Sushant Giri & Mohammad Adil & R. Thirumaleswara Naik & Fabian Mauss & Lam Kim Huynh, 2023. "A Theoretical Study of NH 2 Radical Reactions with Propane and Its Kinetic Implications in NH 3 -Propane Blends’ Oxidation," Energies, MDPI, vol. 16(16), pages 1-19, August.
    7. Ye, Lan & Zhou, Rongyin & Chen, Weihao & Gong, Shiqi & Zhou, Xinyi & Li, Jing, 2024. "Effect of in-cylinder flow on the combustion and flame propagation characteristics of an ammonia/diesel dual-fuel engine," Energy, Elsevier, vol. 309(C).
    8. Yuanpu Zhang & Qian Wang & Liming Dai & Ming Zhang & Chunkan Yu, 2023. "Numerical Study on the Combustion Properties of Ammonia/DME and Ammonia/DMM Mixtures," Energies, MDPI, vol. 16(19), pages 1-18, October.
    9. Xu, Cangsu & Liu, Weinan & Oppong, Francis & Wang, Qianwen & Sun, Zuo-Yu & Li, Xiaolu, 2022. "Investigations on cellularization instability of 2-ethylfuran," Renewable Energy, Elsevier, vol. 191(C), pages 447-458.
    10. Yu, Changyou & Guo, Liang & Sun, Wanchen & Zhang, Hao & Cheng, Peng & Yan, Yuying & Zhu, Genan & Jiang, Mengqi & Guo, Yanan & Yue, Fei, 2024. "Experimental and chemical kinetic study on effects of H2-DME fusion addition on laminar premixed flame speed and flame instability for ammonia composite combustion," Energy, Elsevier, vol. 310(C).
    11. Xu, Leilei & Xu, Shijie & Bai, Xue-Song & Repo, Juho Aleksi & Hautala, Saana & Hyvönen, Jari, 2023. "Performance and emission characteristics of an ammonia/diesel dual-fuel marine engine," Renewable and Sustainable Energy Reviews, Elsevier, vol. 185(C).
    12. Yin, Bingqian & Lu, Zhen & Shi, Lei & Lu, Tianlong & Ye, Jianpeng & Ma, Junqing & Wang, Tianyou, 2024. "Numerical simulation of a spark ignition ammonia marine engine for future ship power applications," Energy, Elsevier, vol. 302(C).
    13. Sagin, Sergii V. & Sagin, Sergii S. & Fomin, Oleksij & Gaichenia, Oleksandr & Zablotskyi, Yurii & Píštěk, Václav & Kučera, Pavel, 2024. "Use of biofuels in marine diesel engines for sustainable and safe maritime transport," Renewable Energy, Elsevier, vol. 224(C).
    14. Mei, Qihao & Liu, Long & Abu Mansor, Mohd Radzi, 2024. "Investigation on spray combustion modeling for performance analysis of future low- and zero-carbon DI engine," Energy, Elsevier, vol. 302(C).
    15. Dong, Pengbo & Liu, Kunlong & Zhang, Lenan & Zhang, Zhenxian & Long, Wuqiang & Tian, Hua, 2024. "Study on the synergistic control of nitrogenous emissions and greenhouse gas of ammonia/diesel dual direct injection two-stroke engine," Energy, Elsevier, vol. 307(C).
    16. Guo, Liang & Yu, Changyou & Sun, Wanchen & Zhang, Hao & Cheng, Peng & Yan, Yuying & Lin, Shaodian & Zeng, Wenpeng & Zhu, Genan & Jiang, Mengqi, 2024. "Study on effects of ethylene or acetylene addition on the stability of ammonia laminar diffusion flame by optical diagnostics and chemical kinetics," Applied Energy, Elsevier, vol. 362(C).
    17. Sergii V. Sagin & Sergii S. Sagin & Volodymyr Madey, 2023. "Analysis of methods of managing the environmental safety of the navigation passage of ships of maritime transport," Technology audit and production reserves, PC TECHNOLOGY CENTER, vol. 4(3(72)), pages 33-42, August.
    18. Zhao, Xu & Ng, Jo-Han & Mong, Guo Ren & Mashruk, Syed & Lee, Chew Tin & Fang, Xueliang & Wong, Keng Yinn & Ooi, Jong Boon & Valera-Medina, Agustin & Chiong, Meng-Choung, 2024. "Thermochemical analysis of premixed ammonia/biogas flames in a model gas turbine swirl combustion system," Renewable Energy, Elsevier, vol. 236(C).
    19. Dong, Pengbo & Chen, Shihao & Zhang, Lenan & Zhang, Zhenxian & Long, Wuqiang & Wang, Qingyang & Chen, Weize, 2024. "Ammonia diffusion combustion and emission formation characteristics in a single cylinder two stroke engine," Energy, Elsevier, vol. 311(C).
    20. Zhao, Weihua & Yan, Junhao & Gao, Suya & Lee, Timothy H. & Li, Xiangrong, 2022. "The combustion and emission characteristics of a common-rail diesel engine fueled with diesel and higher alcohols blends with a high blend ratio," Energy, Elsevier, vol. 261(PB).

    More about this item

    Keywords

    Acetone; Ketene; NH2; RRKM/ME; Kinetic modeling;
    All these keywords.

    JEL classification:

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:310:y:2024:i:c:s036054422403038x. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.