Rate constant measurements for the overall reaction of OH + 1-butanol → products from 900 to 1200 K

The Journal of Physical Chemistry. a
Genny A PangCraig T Bowman

Abstract

The rate constant for the overall reaction OH + 1-butanol → products was determined in the temperature range 900 to 1200 K from measurements of OH concentration time histories in reflected shock wave experiments of tert-butyl hydroperoxide (TBHP) as a fast source of OH radicals with 1-butanol in excess. Narrow-linewidth laser absorption was employed for the quantitative OH concentration measurement. A detailed kinetic mechanism was constructed that includes updated rate constants for 1-butanol and TBHP kinetics that influence the near-first-order OH concentration decay under the present experimental conditions, and this mechanism was used to facilitate the rate constant determination. The current work improves upon previous experimental studies of the title rate constant by utilizing a rigorously generated kinetic model to describe secondary reactions. Additionally, the current work extends the temperature range of experimental data in the literature for the title reaction under combustion-relevant conditions, presenting the first measurements from 900 to 1000 K. Over the entire temperature range studied, the overall rate constant can be expressed in Arrhenius form as 3.24 × 10(-10) exp(-2505/T [K]) cm(3) molecule(-1) s(-1). Th...Continue Reading

References

May 26, 2006·The Journal of Physical Chemistry. a·Juan P SenosiainJames A Miller
Oct 3, 2008·The Journal of Physical Chemistry. a·Jeffrey T MossFrédérique Battin-Leclerc
Feb 2, 2010·Physical Chemistry Chemical Physics : PCCP·Guohui ZhengWilma K Olson
May 27, 2010·Physical Chemistry Chemical Physics : PCCP·Jingjing Zheng, Donald G Truhlar

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Citations

Dec 18, 2013·The Journal of Physical Chemistry. a·Sijie LiRonald K Hanson
Jan 7, 2015·The Journal of Physical Chemistry. a·Darshan M A KarwatMichael J Davis
May 13, 2014·Physical Chemistry Chemical Physics : PCCP·Jihad BadraAamir Farooq
Dec 19, 2012·The Journal of Physical Chemistry. a·Prasenjit SealDonald G Truhlar
Aug 12, 2021·Journal of Chemical Information and Modeling·Junhui LuMinghui Yang
Apr 21, 2012·The Journal of Physical Chemistry. a·Genny A PangCraig T Bowman
Jul 3, 2013·The Journal of Physical Chemistry. a·Oliver WelzCraig A Taatjes
Feb 12, 2013·The Journal of Physical Chemistry. a·Peng ZhangChung K Law
Sep 6, 2012·The Journal of Physical Chemistry. a·Genny A PangCraig T Bowman

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