Effect of ab-initio potential energy surfaces on o2 +o non-equilibrium kinetics

Simone Venturi, Maitreyee P. Sharma, Alberto Racca, Marco Panesi

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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.

Original languageEnglish (US)
Title of host publicationAIAA Aviation 2019 Forum
PublisherAmerican Institute of Aeronautics and Astronautics Inc, AIAA
Number of pages20
ISBN (Print)9781624105890
StatePublished - 2019
EventAIAA Aviation 2019 Forum - Dallas, United States
Duration: Jun 17 2019Jun 21 2019

Publication series

NameAIAA Aviation 2019 Forum


ConferenceAIAA Aviation 2019 Forum
Country/TerritoryUnited States

ASJC Scopus subject areas

  • Computer Science Applications
  • Electrical and Electronic Engineering
  • Aerospace Engineering


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