Huang, Can

li, Shuang

Xing, Lili

Yang, Bin

Zhang, Feng

Samara University

33  RRKM/master equation calculations for some typical combustion reactions and the uncertainty analysis  Feng Zhang,a Can Huang,a,b Shuang li,a,b Lili Xing,a Bin Yangb  aNational Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, PR China bCenter for Combustion Energy and Key Laboratory for Thermal Science and Power Engineering of MOE, Tsinghua University, Beijing 100084, PR China  Rate constant parameters are important components of chemical kinetic mechanisms, which are required by numerical simulations of combustion. With the development of computational techniques including quantum chemistry methods and kinetic theories, rate constants from theoretical predictions, especially RRKM/master equation modeling, have been well accepted to build combustion kinetic models. Recently we have employed RRKM/master equation methods to compute the temperature and pressure-dependent rate coefficients with the high level potential energy surfaces for a series of C4 hydrocarbons including C4H7, C4H6 and C4H5, which will be reviewed here. The uncertainties of rate constants are crucial to evaluate and minimize the uncertainty of modeling predictions. With the help of global uncertainty analysis, we are be able to explore the uncertainty of the rate constants predicted by RRKM/master equation calculations. Taking our computations on the C4H7 reaction system as a prototypical case, the uncertainty propagation behavior during the RRKM/master equation modeling will be discussed.   

RRKM/master equation calculations for some typical combustion reactions and the uncertainty analysis

http://repo.ssau.ru/bitstream/International-Conference-on-Combustion-Physics-and-Chemistry/RRKMmaster-equation-calculations-for-some-typical-combustion-reactions-and-the-uncertainty-analysis-71259/1/33.pdf

RRKM/master equation calculations for some typical combustion reactions and the uncertainty analysis

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