کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6679227 | 1427921 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adventures on the C3H5O potential energy surface: OHÂ +Â propyne, OHÂ +Â allene and related reactions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adventures on the C3H5O potential energy surface: OHÂ +Â propyne, OHÂ +Â allene and related reactions Adventures on the C3H5O potential energy surface: OHÂ +Â propyne, OHÂ +Â allene and related reactions](/preview/png/6679227.png)
چکیده انگلیسی
We mapped out the stationary points and the corresponding conformational space on the C3H5O potential energy surface relevant for the OH + allene and OH + propyne reactions systematically and automatically using the KinBot software at the UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) level of theory. We used RRKM-based 1-D master equations to calculate pressure- and temperature-dependent, channel-specific phenomenological rate coefficients for the bimolecular reactions propyne + OH and allene + OH, and for the unimolecular decomposition of the CH3CCHOH, CH3C(OH)CH, CH2CCH2OH, CH2C(OH)CH2 primary adducts, and also for the related acetonyl, propionyl, 2-methylvinoxy, and 3-oxo-1-propyl radicals. The major channel of the bimolecular reactions at high temperatures is the formation propargyl + H2O, which makes the title reactions important players in soot formation at high temperatures. However, below â¼1000 K the chemistry is more complex, involving the competition of stabilization, isomerization and dissociation processes. We found that the OH addition to the central carbon of allene has a particularly interesting and complex pressure dependence, caused by the low-lying exit channel to form ketene + CH3 bimolecular products. We compared our results to a wide range of experimental data and assessed possible uncertainties arising from certain aspects of the theoretical framework.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 1, 2015, Pages 181-188
Journal: Proceedings of the Combustion Institute - Volume 35, Issue 1, 2015, Pages 181-188
نویسندگان
Judit Zádor, James A. Miller,