IDEAS home Printed from https://ideas.repec.org/a/eee/renene/v217y2023ics0960148123010297.html
   My bibliography  Save this article

Reaction mechanism of stearic acid pyrolysis via reactive molecular dynamics simulation and TG-IR technology

Author

Listed:
  • Zhang, Yun
  • Zhang, Chuanbiao
  • Li, Wenjuan
  • Xiao, Qiuping
  • Jiao, Fengyuan
  • Xu, Sen
  • Lan, Yanhua
  • Fu, Yizheng
  • Shu, Chi-Min
  • Cao, Weiguo

Abstract

Stearic acid provides a basis for developing renewable energy, such as solar energy and biomass energy. A thermogravimetric-infrared spectroscopy (TG-IR) experimental test is conducted to obtain the thermal decomposition progress and the main gaseous products of stearic acid. The result shows that small gaseous products (H2O, CO2, CO, alkanes, olefins, etc.) are released. Furthermore, the method of reactive molecular dynamics simulation (ReaxFF-MD) is utilized to look into the pyrolysis reaction mechanism of stearic acid. The main pyrolysis products of stearic acid received by ReaxFF-MD are C2H4, H2, C2H2, CH4, H2O, CO2, and CO, consisting of the result of the TG-IR test. The effect of the simulated system density and temperature on the distribution of main products is also explored. Also, the thermal kinetic analysis is conducted by the initial consumption of stearic acid under different temperatures. The primary reaction mechanism of stearic acid pyrolysis is that the stearic acid molecules dissociate through C–C bonds break to generate C2H4, CH4, C2H2, C3H6, and other small molecules and radicals, and a typical reaction mechanism scheme of stearic acid pyrolysis is presented. The results provide a reference for explaining the macroscopic explosion characteristics of dust at the microscopic mechanism level.

Suggested Citation

  • Zhang, Yun & Zhang, Chuanbiao & Li, Wenjuan & Xiao, Qiuping & Jiao, Fengyuan & Xu, Sen & Lan, Yanhua & Fu, Yizheng & Shu, Chi-Min & Cao, Weiguo, 2023. "Reaction mechanism of stearic acid pyrolysis via reactive molecular dynamics simulation and TG-IR technology," Renewable Energy, Elsevier, vol. 217(C).
    • Handle: RePEc:eee:renene:v:217:y:2023:i:c:s0960148123010297
    DOI: 10.1016/j.renene.2023.119115
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0960148123010297
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.renene.2023.119115?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. Yousef, Samy & Eimontas, Justas & Striūgas, Nerijus & Abdelnaby, Mohammed Ali, 2021. "Pyrolysis and gasification kinetic behavior of mango seed shells using TG-FTIR-GC–MS system under N2 and CO2 atmospheres," Renewable Energy, Elsevier, vol. 173(C), pages 733-749.
    2. Zhang, Ting & Zhang, Tuodi & Zhang, Jing & Zhang, Deyi & Guo, Pengran & Li, Hongxia & Li, Chunlei & Wang, Yi, 2021. "Design of stearic acid/graphene oxide-attapulgite aerogel shape-stabilized phase change materials with excellent thermophysical properties," Renewable Energy, Elsevier, vol. 165(P1), pages 504-513.
    3. Pang, Yunhui & Zhu, Xiaoli & Li, Ning & Wang, Haigang & Li, Yuehuan & Liu, Yibo & Wang, Zhenbo, 2022. "Microscopic reaction mechanism for CO2 gasification of cellulose based on reactive force field molecular dynamics simulations," Renewable Energy, Elsevier, vol. 200(C), pages 334-343.
    4. Xiao, Huahua & Duan, Qiangling & Sun, Jinhua, 2018. "Premixed flame propagation in hydrogen explosions," Renewable and Sustainable Energy Reviews, Elsevier, vol. 81(P2), pages 1988-2001.
    5. Zhang, Xialan & Lin, Qilang & Luo, Huijun & Luo, Shiyuan, 2020. "Three-dimensional graphitic hierarchical porous carbon/stearic acid composite as shape-stabilized phase change material for thermal energy storage," Applied Energy, Elsevier, vol. 260(C).
    6. Bai, Zhongze & Jiang, Xi Zhuo & Luo, Kai H., 2022. "Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study," Energy, Elsevier, vol. 238(PB).
    7. Liu, Xiangyang & Wang, Tao & Chu, Jianchun & He, Maogang & Li, Qibin & Zhang, Ying, 2020. "Understanding lignin gasification in supercritical water using reactive molecular dynamics simulations," Renewable Energy, Elsevier, vol. 161(C), pages 858-866.
    8. Zhang, Xiangguo & Li, Yuqing & Luo, Chunhuan & Pan, Chongchao, 2021. "Fabrication and properties of novel tubular carbon fiber-ionic liquids/stearic acid composite PCMs," Renewable Energy, Elsevier, vol. 177(C), pages 411-421.
    9. Ibrahim, Shaimaa M., 2021. "Preparation, characterization and application of novel surface-modified ZrSnO4 as Sn-based TMOs catalysts for the stearic acid esterification with methanol to biodiesel," Renewable Energy, Elsevier, vol. 173(C), pages 151-163.
    10. Modi, Anish & Bühler, Fabian & Andreasen, Jesper Graa & Haglind, Fredrik, 2017. "A review of solar energy based heat and power generation systems," Renewable and Sustainable Energy Reviews, Elsevier, vol. 67(C), pages 1047-1064.
    11. Niu, Shengli & Yu, Hewei & Zhao, Shuang & Zhang, Xiangyu & Li, Ximing & Han, Kuihua & Lu, Chunmei & Wang, Yongzheng, 2019. "Apparent kinetic and thermodynamic calculation for thermal degradation of stearic acid and its esterification derivants through thermogravimetric analysis," Renewable Energy, Elsevier, vol. 133(C), pages 373-381.
    12. Pires de Oliveira, Ivan & Caires, Anderson Rodrigues Lima, 2019. "Molecular arrangement in diesel/biodiesel blends: A Molecular Dynamics simulation analysis," Renewable Energy, Elsevier, vol. 140(C), pages 203-211.
    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. Yu, Wei & Liu, Chao & Tan, Luxi & Li, Qibin & Xin, Liyong & Wang, Shukun, 2023. "Thermal stability and thermal decomposition mechanism of octamethyltrisiloxane (MDM): Combined experiment, ReaxFF-MD and DFT study," Energy, Elsevier, vol. 284(C).
    2. Matteo Borella & Alessandro A. Casazza & Gabriella Garbarino & Paola Riani & Guido Busca, 2022. "A Study of the Pyrolysis Products of Kraft Lignin," Energies, MDPI, vol. 15(3), pages 1-15, January.
    3. DeLovato, Nicolas & Sundarnath, Kavin & Cvijovic, Lazar & Kota, Krishna & Kuravi, Sarada, 2019. "A review of heat recovery applications for solar and geothermal power plants," Renewable and Sustainable Energy Reviews, Elsevier, vol. 114(C), pages 1-1.
    4. Oyekale, Joseph & Petrollese, Mario & Cau, Giorgio, 2020. "Modified auxiliary exergy costing in advanced exergoeconomic analysis applied to a hybrid solar-biomass organic Rankine cycle plant," Applied Energy, Elsevier, vol. 268(C).
    5. Hossain, Md. Faruque, 2017. "Green science: Independent building technology to mitigate energy, environment, and climate change," Renewable and Sustainable Energy Reviews, Elsevier, vol. 73(C), pages 695-705.
    6. Yousef, Samy & Eimontas, Justas & Striūgas, Nerijus & Abdelnaby, Mohammed Ali, 2021. "Influence of carbon black filler on pyrolysis kinetic behaviour and TG-FTIR-GC–MS analysis of glass fibre reinforced polymer composites," Energy, Elsevier, vol. 233(C).
    7. Passos, Wilson E. & Oliveira, Ivan P. & Michels, Flávio S. & Trindade, Magno A.G. & Falcão, Evaristo A. & Marangoni, Bruno S. & Oliveira, Samuel L. & Caires, Anderson R.L., 2021. "Quantification of water in bioethanol using rhodamine B as an efficient molecular optical probe," Renewable Energy, Elsevier, vol. 165(P2), pages 42-51.
    8. Rômulo de Oliveira Azevêdo & Paulo Rotela Junior & Luiz Célio Souza Rocha & Gianfranco Chicco & Giancarlo Aquila & Rogério Santana Peruchi, 2020. "Identification and Analysis of Impact Factors on the Economic Feasibility of Photovoltaic Energy Investments," Sustainability, MDPI, vol. 12(17), pages 1-40, September.
    9. Huang, Jiliang & Tan, Bo & Gao, Liyang & Shao, Zhuangzhuang & Wang, Haiyan & Chen, Zhen, 2023. "A multi-channel reaction model study of key primary and secondary active groups in the low-temperature oxidation process of coal," Energy, Elsevier, vol. 283(C).
    10. Biesuz, Mattia & Valentini, Francesco & Bortolotti, Mauro & Zambotti, Andrea & Cestari, Francesca & Bruni, Angela & Sglavo, Vincenzo M. & Sorarù, Gian D. & Dorigato, Andrea & Pegoretti, Alessandro, 2021. "Biogenic architectures for green, cheap, and efficient thermal energy storage and management," Renewable Energy, Elsevier, vol. 178(C), pages 96-107.
    11. Gowthami, D. & Sharma, R.K., 2023. "Influence of Hydrophilic and Hydrophobic modification of the porous matrix on the thermal performance of form stable phase change materials: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 185(C).
    12. Yousef, Samy & Eimontas, Justas & Striūgas, Nerijus & Abdelnaby, Mohammed Ali, 2022. "Gasification kinetics of char derived from metallised food packaging plastics waste pyrolysis," Energy, Elsevier, vol. 239(PB).
    13. Jayathunga, D.S. & Karunathilake, H.P. & Narayana, M. & Witharana, S., 2024. "Phase change material (PCM) candidates for latent heat thermal energy storage (LHTES) in concentrated solar power (CSP) based thermal applications - A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 189(PB).
    14. Huadao Xing & Runze Yu & Guangan Xu & Xiaodong Li & Yanyu Qiu & Derong Wang & Bin Li & Lifeng Xie, 2022. "Theoretical and Experimental Investigation of Explosion Characteristics of Hydrogen Explosion in a Closed Vessel," Energies, MDPI, vol. 15(22), pages 1-14, November.
    15. Daniarta, Sindu & Nemś, Magdalena & Kolasiński, Piotr, 2023. "A review on thermal energy storage applicable for low- and medium-temperature organic Rankine cycle," Energy, Elsevier, vol. 278(PA).
    16. Shen, Xiaobo & Zhang, Zhenwu & Dou, Zengguo & Cong, Beihua & Xiao, Qiuping & Liu, Haifeng, 2022. "Premixed syngas/air combustion in closed ducts with varied aspect ratios and initial pressures," Energy, Elsevier, vol. 254(PC).
    17. Ali, Hayder & Khan, Hassan Abbas, 2020. "Techno-economic evaluation of two 42 kWp polycrystalline-Si and CIS thin-film based PV rooftop systems in Pakistan," Renewable Energy, Elsevier, vol. 152(C), pages 347-357.
    18. Wu, Xi & Xu, Shiming & Jiang, Mengnan, 2018. "Development of bubble absorption refrigeration technology: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 82(P3), pages 3468-3482.
    19. Chen, Wen-Lih & Currao, Gaetano & Li, Yueh-Heng & Kao, Chien-Chun, 2023. "Employing Taguchi method to optimize the performance of a microscale combined heat and power system with Stirling engine and thermophotovoltaic array," Energy, Elsevier, vol. 270(C).
    20. Montazerinejad, H. & Eicker, U., 2022. "Recent development of heat and power generation using renewable fuels: A comprehensive review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 165(C).

    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:renene:v:217:y:2023:i:c:s0960148123010297. 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/renewable-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.