TY - GEN
T1 - Effect of ab-initio potential energy surfaces on o2 +o non-equilibrium kinetics
AU - Venturi, Simone
AU - Sharma, Maitreyee P.
AU - Racca, Alberto
AU - Panesi, Marco
N1 - Funding Information:
The research is supported by the U.S. Air Force Office of Scientific Research (AFOSR) under grant FA9550-18-1-0388. The views and conclusions contained herein are those of the authors and should not be interpreted as necessarily representing the official policies or endorsements, either expressed or implied, of the AFOSR or the U.S. Government.
Publisher Copyright:
© 2019, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.
PY - 2019
Y1 - 2019
N2 - The primary focus of this paper is the study of the effects that different Potential Energy Surfaces (PESs) have on the chemical kinetics of the O2+O system. A set of state-specific rate coefficients are computed by the Quasi-Classical Trajectory method (QCT) using the 9 PESs by Varga et al., and isothermal bath simulations are run. The computed QSS rates and relaxation times show good agreement with the existing literature. Further, the effect of different non-equilibrium processes is analyzed on the system relaxation. Finally, Neural Networks (NNs) and Gaussian Processes (GPs) are tested as alternatives for fitting the O2+O ab-initio points, and for generating PESs characterized by accurate energy predictions in the ranges of interest for hypersonic applications. The surrogate surface obtained through NN, in particular, is used for computing the state-specific rate coefficients, and for comparing mole fractions, global rates and relaxation times to the ones already in literature.
AB - The primary focus of this paper is the study of the effects that different Potential Energy Surfaces (PESs) have on the chemical kinetics of the O2+O system. A set of state-specific rate coefficients are computed by the Quasi-Classical Trajectory method (QCT) using the 9 PESs by Varga et al., and isothermal bath simulations are run. The computed QSS rates and relaxation times show good agreement with the existing literature. Further, the effect of different non-equilibrium processes is analyzed on the system relaxation. Finally, Neural Networks (NNs) and Gaussian Processes (GPs) are tested as alternatives for fitting the O2+O ab-initio points, and for generating PESs characterized by accurate energy predictions in the ranges of interest for hypersonic applications. The surrogate surface obtained through NN, in particular, is used for computing the state-specific rate coefficients, and for comparing mole fractions, global rates and relaxation times to the ones already in literature.
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U2 - 10.2514/6.2019-3358
DO - 10.2514/6.2019-3358
M3 - Conference contribution
AN - SCOPUS:85087618441
SN - 9781624105890
T3 - AIAA Aviation 2019 Forum
SP - 1
EP - 20
BT - AIAA Aviation 2019 Forum
PB - American Institute of Aeronautics and Astronautics Inc, AIAA
T2 - AIAA Aviation 2019 Forum
Y2 - 17 June 2019 through 21 June 2019
ER -