Fluid dynamic equations are valid in their respective modeling scales. With a variation of the modeling scales, theoretically there should have a continuous spectrum of fluid dynamic equations. In order to study multiscale flow evolution efficiently, the dynamics in the computational fluid has to be changed with the scales. A direct modeling of flow physics with a changeable scale may become an appropriate approach. The unified gas-kinetic scheme (UGKS) is a direct modeling method in the mesh size scale, and its underlying flow physics depends on the resolution of the cell size relative to the particle mean free path. The cell size of UGKS is not limited by the particle mean free path. With the variation of the ratio between the numerical cell size and local particle mean free path, the UGKS recovers the flow dynamics from the particle transport and collision in the kinetic scale to the wave propagation in the hydrodynamic scale. The previous UGKS is mostly constructed from the evolution solution of kinetic model equations. This work is about the further development of the UGKS with the implementation of the full Boltzmann collision term in the region where it is needed. The central ingredient of the UGKS is the coupled treatment of particle transport and collision in the flux evaluation across a cell interface, where a continuous flow dynamics from kinetic to hydrodynamic scales is modeled. The newly developed UGKS has the asymptotic preserving (AP) property of recovering the NS solutions in the continuum flow regime, and the full Boltzmann solution in the rarefied regime. In the mostly unexplored transition regime, the UGKS itself provides a valuable tool for the flow study in this regime. The mathematical properties of the scheme, such as stability, accuracy, and the asymptotic preserving, will be analyzed in this paper as well

A new spin-averaged potential energy surface (PES) for non-reactive O₂(${}^3\mathrm{\Sigma }_g^{-}$ ) + O₂(${}^3\mathrm{\Sigma }_g^{-}$ ) collisions is presented. The potential is formulated analytically according to the nature of the principal interaction components, with the main van der Waals contribution described through the improved Lennard-Jones model. All the parameters involved in the formulation, having a physical meaning, have been modulated in restricted variation ranges, exploiting a combined analysis of experimental and ab initio reference data. The new PES is shown to be able to reproduce a wealth of different physical properties, ranging from the second virial coefficients to transport properties (shear viscosity and thermal conductivity) and rate coefficients for inelastic scattering collisions. Rate coefficients for the vibrational inelastic processes of O₂, including both vibration-to-vibration (V–V) and vibration-to-translation/rotation (V–T/R) energy exchanges, were then calculated on this PES using a mixed quantum–classical method. The effective formulation of the potential and its combination with an efficient, yet accurate, nuclear dynamics treatment allowed for the determination of a large database of V–V and V–T/R energy transfer rate coefficients in a wide temperature range.

A stagnation streamline model incorporating quantum-state-resolved chemistry is proposed to study hypersonic nonequilibrium flows along the stagnation streamline. This model is developed by reducing the full Navier–Stokes equations to the stagnation streamline with proper approximations for equation closure. The thermochemical nonequilibrium is described by either the state-to-state approach for detailed analysis or conventional two-temperature models for comparison purpose. The model is validated against various data, and nearly identical results are obtained as compared with those from full field computational fluid dynamics data. In addition, the calculated distributions agree well with the measurement data of a shock tube experiment for the dissociation and vibrational relaxation of O₂, including the distributions of species mole fractions and vibrational temperature of the first excited state of O₂ molecules. Furthermore, the results with the state-resolved chemistry show that the flow within a shock layer exhibits a strong thermochemical nonequilibrium behavior, which is beyond the capability of commonly used two-temperature models to correctly evaluate the dissociation rate and the associated reaction energy. The present model is also employed to calculate the nonequilibrium re-entry flow along the stagnation streamline for a five-species air mixture as an example to demonstrate the model capability. It is found that both species and internal energy are in a nonequilibrium state, especially the vibrational distributions are strongly deviated from the Boltzmann distribution right behind the bow shock and near the wall surface. The results demonstrate that the proposed stagnation streamline model is very useful to understand thermochemical nonequilibrium phenomena in hypersonic flows.

Vibration-to-translation and vibration-to-vibration rate coefficients for N₂–N₂ inelastic scattering are calculated on an improved potential including high temperature regimes.

The large vibrational deactivation, experimentally found in low-energy O + N ₂ collisions, is quantitatively reproduced only using a vibronic mechanism.