Development of a two-dimensional binning model for N2–N relaxation in hypersonic shock conditions
Abstract
A high fidelity internal energy relaxation model for N2–N suitable for use in direct simulation Monte Carlo (DSMC) modeling of chemically reacting flows is proposed. A novel two-dimensional binning approach with variable bin energy resolutions in the rotational and vibrational modes is developed for treating the internal mode of N2. Both bin-to-bin and state-specific relaxation cross sections are obtained using the molecular dynamics/quasi-classical trajectory (MD/QCT) method with two potential energy surfaces as well as the state-specific database of Jaffe et al. The MD/QCT simulations of inelastic energy exchange between N2 and N show that there is a strong forward-preferential scattering behavior at high collision velocities. The 99 bin model is used in homogeneous DSMC relaxation simulations and is found to be able to recover the state-specific master equation results of Panesi et al. when the Jaffe state-specific cross sections are used. Rotational relaxation energy profiles and relaxation times obtained using the ReaxFF and Jaffe potential energy surfaces (PESs) are in general agreement but there are larger differences between the vibrational relaxation times. These differences become smaller as the translational temperature increases because the difference in the PES energy barrier becomes less important.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Aug 08, 2016
- Source ID
- 10.1063/1.4960146
Entities
People
- Deborah A. Levin
- Tong Zhu
- Zheng Li
Organizations
- Air Force Research Laboratory
- Pennsylvania State University
- University of Illinois Urbana–Champaign