کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
4764446 | 1423553 | 2017 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Chemical kinetic modeling and shock tube study of methyl propanoate decomposition
ترجمه فارسی عنوان
مدلسازی سینتیک شیمیایی و بررسی شوک لوله پروتئین پروپانات ماته
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کلمات کلیدی
تجزیه متیل پروپانات، محاسبات اولیه ابتدائی لوله شوک، سینتیک شیمیایی،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
The unimolecular decomposition kinetics of methyl propanoate (MP), including the direct CâO/CâC bond fissions and molecular reaction channels, were studied by using high-level ab initio calculations and Rice-Ramsperger-Kassel-Marcus/master equation (RRKM/ME) theory. Four homolytic bond-fission and ten hydrogen transfer reactions of the MP unimolecular decomposition were identified. The phenomenological rate constants were determined using the RRKM/ME theory over a temperature range of 1000â2000Â K and a pressure range of 0.01Â atm to the high-pressure limit. At 1Â atm, the branching ratios show that the dissociation reactions MP â
- CH2C(O)OCH3Â +Â CH3, MP â CH3OC
- (O)Â +Â C2H5 and MP â CH3CH2C(O)O
- Â +Â CH3 dominate MP pyrolysis over the temperature range of 1000â1500Â K. Our calculated rate constants were adopted in a detailed kinetic model to reproduce the laser-absorption measured CO and CO2 concentration time-histories during the pyrolysis of 0.2% MP/Ar in a shock tube from 1292â1551Â K and at 1.6Â atm. The updated mechanism accurately predicted the early-time CO and CO2 formation over the entire temperature range. In particular, our mechanism well reproduced the CO2 time-histories from the early-time formation to the final plateau level.
- CH2C(O)OCH3Â +Â CH3, MP â CH3OC
- (O)Â +Â C2H5 and MP â CH3CH2C(O)O
- Â +Â CH3 dominate MP pyrolysis over the temperature range of 1000â1500Â K. Our calculated rate constants were adopted in a detailed kinetic model to reproduce the laser-absorption measured CO and CO2 concentration time-histories during the pyrolysis of 0.2% MP/Ar in a shock tube from 1292â1551Â K and at 1.6Â atm. The updated mechanism accurately predicted the early-time CO and CO2 formation over the entire temperature range. In particular, our mechanism well reproduced the CO2 time-histories from the early-time formation to the final plateau level.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Combustion and Flame - Volume 184, October 2017, Pages 30-40
Journal: Combustion and Flame - Volume 184, October 2017, Pages 30-40
نویسندگان
Ning Hongbo, Wu Junjun, Ma Liuhao, Ren Wei, David F. Davidson, Ronald K. Hanson,