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Atomistic Details of Methyl Linoleate Pyrolysis: Direct Molecular Dynamics Simulation of Converting Biodiesel to Petroleum Products

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  • Michael J. Bakker

    (Department of Chemistry & Biochemistry, Missouri State University, Springfield, MO 65897, USA
    Present Address: Department of Chemistry, Charles University, Akademika Heyrovského 1203/8, 500 05 Hradec Králové, Czech Republic.)

  • Matthew R. Siebert

    (Department of Chemistry & Biochemistry, Missouri State University, Springfield, MO 65897, USA)

Abstract

Dependence on petroleum and petrochemical products is unsustainable; it is both a finite resource and an environmental hazard. Biodiesel has many attractive qualities, including a sustainable feedstock; however, it has its complications. The pyrolysis (a process already in common use in the petroleum industry) of biodiesel has demonstrated the formation of smaller hydrocarbons comprising many petrochemical products but experiments suffer from difficulty quantifying the myriad reaction pathways followed and products formed. A computational simulation of pyrolysis using “ab initio molecular dynamics” offers atomic-level detail of the reaction pathways and products formed. Herein, the most prevalent fatty-acid ester (methyl linoleate) from the most prevalent feedstock for biodiesel in the United States (soybean oil) is studied. Temperature acceleration within the atom-centered density matrix propagation formalism (Car–Parrinello) utilizing the D3-M06-2X/6-31+G(d,p) model chemistry is used to compose an ensemble of trajectories. The results are grounded in comparison to experimental studies through agreement in the following: (1) the extent of reactivity (40% in the experimental and 36.1% in this work), (2) the homology of hydrocarbon products formed (wt % of C 6 –C 10 products), and (3) the CO/CO 2 product ratio. Deoxygenation pathways are critically analyzed (as the presence of oxygen in biodiesel represents a disadvantage in its current use). Within this ensemble, deoxygenation was found to proceed through two subclasses: (1) spontaneous deoxygenation, following one of four possible pathways; or (2) induced deoxygenation, following one of three possible pathways.

Suggested Citation

  • Michael J. Bakker & Matthew R. Siebert, 2024. "Atomistic Details of Methyl Linoleate Pyrolysis: Direct Molecular Dynamics Simulation of Converting Biodiesel to Petroleum Products," Energies, MDPI, vol. 17(10), pages 1-15, May.
    • Handle: RePEc:gam:jeners:v:17:y:2024:i:10:p:2433-:d:1397781
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    References listed on IDEAS

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    1. 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.
    2. Lin, Lin & Cunshan, Zhou & Vittayapadung, Saritporn & Xiangqian, Shen & Mingdong, Dong, 2011. "Opportunities and challenges for biodiesel fuel," Applied Energy, Elsevier, vol. 88(4), pages 1020-1031, April.
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