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First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates

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Abstract

Unimolecular pyrolysis of isopropyl acetate (IPA) and isopropyl propanoate (IPP) esters as biodiesel surrogates has been carried out using density functional theory (DFT) at BMK/DZ, TZ level and CBS-QB3 ab initio calculations. Results were compared with isopropyl butanoate (IPB). The rate constants for unimolecular decomposition reactions are calculated based on transition state theory (TST) and compared with the available experimental data. Derived reaction rates have been calculated at a wide range of temperatures relevant to the interest of atmospheric and combustion communities. Among all dissociation channels of IPA, IPP and IPB, acid/propene formation is the most favorable reaction path from kinetic and thermodynamic points of view. On the other side, formation of lower esters is obstructed by high activation energy barriers and is improbable to occur except at high temperature for IPP and IPB. Reaction channels involving simple bond scission require less energy than new esters formation.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, Damietta University, New Damietta City, Egypt

    Tarek M. El-Gogary

  2. Chemistry Department, Faculty of Science, Menoufia University, Shebin El-Kom, 32512, Egypt

    Lobna A. Heikal & Ahmed M. El-Nahas

  3. Chemistry Department, Faculty of Science, Suez University, Suez, 43518, Egypt

    Mohamed A. Abdel-Rahman

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  1. Tarek M. El-Gogary
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  2. Lobna A. Heikal
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  3. Mohamed A. Abdel-Rahman
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  4. Ahmed M. El-Nahas
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T.M.E was involved in conceptualization, methodology, formal analysis, data curation, validation, visualization, investigation, writing—review & editing, project administration and funding acquisition. L.A.H. helped in conceptualization, methodology, formal analysis, data curation, validation, visualization, investigation, writing original draft review & editing. M.A.A. contributed to formal analysis, data curation, validation, visualization, investigation, writing—review & editing. A.M.E. helped in formal analysis, data curation, validation, visualization, investigation, supervision, writing—review & editing. All authors read and approved the final manuscript.

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Correspondence to Tarek M. El-Gogary or Ahmed M. El-Nahas.

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El-Gogary, T.M., Heikal, L.A., Abdel-Rahman, M.A. et al. First-principle kinetic studies of unimolecular pyrolysis of isopropyl esters as biodiesel surrogates. Theor Chem Acc 140, 110 (2021). https://doi.org/10.1007/s00214-021-02800-6

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