Comparisons are made between potential energy surfaces (PES) for N2 + N and N2 + N2 collisions and between rate coefficients for N2 dissociation that were computed using the quasiclassical trajectory method (QCT) on these PESs. For N2 + N we compare the Laganà’s empirical LEPS surface with one from NASA Ames Research Center based on ab initio quantum chemistry calculations. For N2 + N2 we compare two ab initio PESs (from NASA Ames and from the University of Minnesota). These use different methods for computing the ground state electronic energy for N4, but give similar results. Thermal N2 dissociation rate coefficients, for the 10,000K-30,000K temperature range, have been computed using each PES and the results are in excellent agreement. Quasi-stationary state (QSS) rate coefficients using both PESs have been computed at these temperatures using the Direct Molecular Simulation of Schwartzentruber and coworkers. The QSS rate coefficients are up to a factor of 5 lower than the thermal ones and the thermal and QSS values bracket the results of shock-tube experiments. We conclude that the combination of ab initio quantum chemistry PESs and QCT calculations provides an attractive approach for the determination of accurate high-temperature rate coefficients for use in aerothermodynamics modeling.
|Original language||English (US)|
|Title of host publication||54th AIAA Aerospace Sciences Meeting|
|Publisher||American Institute of Aeronautics and Astronautics Inc, AIAA|
|State||Published - 2016|
|Event||54th AIAA Aerospace Sciences Meeting, 2016 - San Diego, United States|
Duration: Jan 4 2016 → Jan 8 2016
|Name||54th AIAA Aerospace Sciences Meeting|
|Other||54th AIAA Aerospace Sciences Meeting, 2016|
|Period||1/4/16 → 1/8/16|
Bibliographical notePublisher Copyright:
© 2016 by the American Institute of Aeronautics and Astronautics, Inc.