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Hydrogen combustion dynamics

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Quasiclassical study of a termolecular reaction: a more detailed description of the HO2 collisional stabilization process
Publication . Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, Carolina
We present detailed studies of the collisional stabilization of the HO*2 radical in a mixture of hydrogen atoms and oxygen molecules using molecular dynamic studies and accurate potential energy surfaces. Following previous work on this process's global temperature and pressure dependencies, we analyze each collider's role and estimate specific rate constants and their temperature dependence.
Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process
Publication . Mogo, César; Brandão, João; Wang, Wenli; Coelho, Daniela; Rio, Carolina
We present a multiprocess reaction dynamics program to study the termination reaction H + O-2 + M -> HO2 + M, one main uncertainty source in hydrogen combustion studies. We simulate the behavior of a mixture of hydrogen atoms and oxygen molecules at different conditions of temperature and pressure, using classical mechanics and accurate Potential Energy Surfaces. In this simulation we treat all the reaction channels, including the stabilization step, in the same dynamical procedure. The contribution of the collisional effects on all the reactions is also accounted for. Following the fate of the excited HO2* radical, we analyze the collisional stabilization and estimate the kinetic parameters of the involved reactions. A Lindemann-Hinshelwood type reaction scheme is shown to be able to describe the kinetics of this reaction as a function of pressure and temperature. This way, we propose a procedure to directly study termolecular reactions.

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Funding agency

Fundação para a Ciência e a Tecnologia

Funding programme

3599-PPCDT

Funding Award Number

PTDC/QUI-QUI/100089/2008

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