Modern computational fluid dynamics tools simulate gas-phase chemical kinetics using empirical models based on historical shock tube data, leading to significant uncertainty. This paper presents a review of quasiclassical trajectory analysis and how it may be used to investigate physical mechanisms and develop next-generation kinetics models. We discuss nitrogen dissociation with collision partners N2, N and O2, and oxygen dissociation with collision partner N2. The QCT analysis shows that atomic nitrogen promotes the vibrational relaxation of N2, increasing the net dissociation rate. Park1 attributes this increase exclusively to a larger dissociation rate constant of N2 + N compared to N2+ N2, which we find to be incorrect. The vibrational energy removed due to dissociation, a necessary input to CFD, is found to strongly depend on the degree of thermal nonequilibrium. Finally, we define the support quantity S to assess which factors may be neglected for a reduced-order model. Using support, we show that simple dissociation is independent of the collision partner’s internal energy at thermal equilibrium for all reactions we have studied. These rigorous statistical analyses enable the development of next-generation models.
|Original language||English (US)|
|Title of host publication||47th AIAA Thermophysics Conference, 2017|
|Publisher||American Institute of Aeronautics and Astronautics Inc, AIAA|
|State||Published - Jan 1 2017|
|Event||47th AIAA Thermophysics Conference, 2017 - Denver, United States|
Duration: Jun 5 2017 → Jun 9 2017
|Name||47th AIAA Thermophysics Conference, 2017|
|Other||47th AIAA Thermophysics Conference, 2017|
|Period||6/5/17 → 6/9/17|
Bibliographical noteFunding Information:
This work was sponsored by the Air Force Office of Scientific Research under grants FA9550-12-1-0064 and FA9550-16-1-0161. 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 funding agencies or the U.S. Government.
© 2017, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.