A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

Shiroudi Abolfazl; Hirao Kimihiko; Yoshizawa Kazunari; Altarawneh Mohammednoor; Abdel-Rahman Mohamed A.; El-Meligy Asmaa B.; El-Nahas Ahmed M.

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A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

机译：丙酸异丙基热解动力学的计算研究作为生物柴油模型：DFT和AB Initio调查

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This work reports a computational kinetic study on the pyrolysis of isopropyl propionate (IPP) as a biodiesel model using density functional theory (DFT), namely omega B97XD and M06-2X levels. The obtained data are compared with the benchmark CBS-QB3 results. The calculated energy profiles have been supplemented with calculations of rate coefficients and branching ratios over the temperature range 563-651 K and under atmospheric pressure and in the fall-off regime was determined using transition state theory (TST) and statistical Rice-Ramsperger-Kassel-Marcus (RRKM). The obtained results reveal that the formation of propionic acid and propene is the most predominant path both thermodynamically and kinetically. However, production of other species is unlikely to occur except at elevated temperatures, with the hemolytic bond cleavage reactions aren't competitive under the applied temperature range. Comparison with linear methyl and ethyl esters indicates faster reactions for IPP. A good agreement with the available experimental findings has been found. Consistent with higher barrier heights, pressures P 10(-4) bar are necessary to achieve the high-pressure (HP) limit.

机译：该工作报告了使用密度函数理论（DFT），即ωB97XD和M06-2X水平的生物柴油模型作为生物柴油模型的异丙基（IPP）热解的计算动力学研究。将获得的数据与基准CBS-QB3结果进行比较。已经补充了计算的能量分布，并在温度范围内的速率系数和分支比率进行补充，在563-651k k和大气压下，使用过渡状态理论（TST）和统计稻米 - ramsperger-kassel确定掉落状态。 -Marcus（RRKM）。得到的结果表明，丙酸和丙烯的形成是热力学和动力学的最主要的途径。然而，除了温度升高外，其他物种的生产不太可能发生，溶血粘合反应在施加的温度范围内并不竞争。与线性甲基和乙酯的比较表明对IPP的更快反应。已发现与可用实验结果的良好一致。符合较高的阻挡高度，压力P> 10（-4）杆是达到高压（HP）限制所必需的。

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来源
《Fuel》 |2020年第1期|118798.1-118798.13|共13页
作者
Shiroudi Abolfazl; Hirao Kimihiko; Yoshizawa Kazunari; Altarawneh Mohammednoor; Abdel-Rahman Mohamed A.; El-Meligy Asmaa B.; El-Nahas Ahmed M.;
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作者单位

Islamic Azad Univ East Tehran Branch Young Researchers & Elite Club Tehran Iran;

RIKEN Adv Inst Computat Sci Chuo Ku 7-1-26 Minatojima Minami Kobe Hyogo 6500047 Japan;

Kyushu Univ Inst Mat Chem & Engn Nishi Ku Fukuoka 8190395 Japan;

Murdoch Univ Sch Engn & Informat Technol 90 South St Murdoch WA 6150 Australia|UAE Univ Chem Engn Dept Al Ain 15551 U Arab Emirates;

Menoufia Univ Fac Sci Chem Dept Shibin Al Kawm 32512 Egypt|Est Univ Higher Inst Engn Basic Sci Dept Al Minya Egypt;

Menoufia Univ Fac Sci Chem Dept Shibin Al Kawm 32512 Egypt;

Menoufia Univ Fac Sci Chem Dept Shibin Al Kawm 32512 Egypt;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);
原文格式 PDF
正文语种 eng
中图分类
关键词
Pyrolysis; Isopropyl propionate; Thermochemistry; Kinetics; DFT; RRKM;

机译：热解;异丙基丙酸盐;热化学;动力学;DFT;RRKM;

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A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation

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