Existing chemical kinetics models in state-of-the-art CFD result in predictions that are not fully consistent with direct molecular simulations (DMS) based on ab-initio data. Progress toward the development and implementation of a chemical kinetics model based on a microscopic description of the gas behavior is presented. A consistent comparison between DMS and CFD is desired, so electronic energy is excluded from the CFD calculations. The model for change in vibrational energy due to dissociation is found to be important, especially for isothermal simulations. Several other individual factors are also examined. Incorporating rates derived from Boltzmann distributions results in an overprediction of the DMS dissociation rate. Capturing the depletion of vibrationally-excited molecules is found to be necessary.
|Original language||English (US)|
|Title of host publication||2018 Joint Thermophysics and Heat Transfer Conference|
|Publisher||American Institute of Aeronautics and Astronautics Inc, AIAA|
|State||Published - 2018|
|Event||12th AIAA/ASME Joint Thermophysics and Heat Transfer Conference, 2018 - [state] GA, United States|
Duration: Jun 25 2018 → Jun 29 2018
|Name||2018 Joint Thermophysics and Heat Transfer Conference|
|Other||12th AIAA/ASME Joint Thermophysics and Heat Transfer Conference, 2018|
|Period||6/25/18 → 6/29/18|
Bibliographical noteFunding Information:
This work was sponsored by the Air Force Office of Scientific Research under grant 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. The authors thank Ioannis Nompelis for his help fitting the electronically-excluded enthalpy for N2.