کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6679252 | 1427921 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of non-thermal product energy distributions on ketohydroperoxide decomposition kinetics
ترجمه فارسی عنوان
اثر توزیع انرژی محصول غیر حرارتی بر روی سینتیک تجزیه کیت هیدروپرکسید
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کلمات کلیدی
احتراق کم دما، اکسیداسیون پروپان، معادله استاد پویایی مستقیم، اثرات غیر بولتزمن،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
The decomposition of ketohydroperoxides (OQâ²OOH) to two radicals is commonly predicted to be the key chain branching step in low-temperature combustion. The possibility of a direct decomposition of the OQâ²OOH from its initially produced energy distribution is studied with a combination of master equation (ME) and direct trajectory simulations. The temperature and pressure dependent rate constants for the thermal decomposition of a ketohydroperoxide, HOOCH2CH2CHO, to four product channels were computed using RRKM/ME methods. Direct dynamics calculations were initiated from a transition state in the O2Â +Â QOOH reaction network to understand the fraction of energy in that transition state that is converted into the internal energy of the OQâ²OOH. A novel approach to solving the master equation is used to determine the probability that a vibrationally hot OQâ²OOH either will be stabilized to a thermal distribution or will react to form new products. Under most conditions, the majority of vibrationally excited OQâ²OOH will be quenched into a thermal distribution. At higher internal energies and lower pressures, however, a significant fraction of the hot OQâ²OOH will decompose rather than thermalize. Proper interpretation of low-pressure experiments may require inclusion of vibrationally hot intermediates, particularly if a chemical kinetic mechanism is optimized against the low-pressure data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 1, 2015, Pages 283-290
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 1, 2015, Pages 283-290
نویسندگان
C. Franklin Goldsmith, Michael P. Burke, Yuri Georgievskii, Stephen J. Klippenstein,