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Experimental and numerical studies were performed on the vibrational energy relaxation in shock-heated CO/N2/Ar mixtures. A laser absorption technique was applied to the time-dependent rovibrational temperature time-history measurements. The vibrational relaxation data of reflected-shock-heated CO were summarized at 1720–3230 K. In shock-tube experiments, the rotational temperature of CO quickly reached equilibrium, whereas a relaxation process was found in the time-dependent vibrational temperature. For the mixture with 1.0% CO and 10.0% N2, the vibrational excitation caused a decrease in the macroscopic thermodynamic temperature of the test gas. In the simulations, the state-to-state (StS) approach was employed, where the vibrational energy levels of CO and N2 are treated as pseudo-species. The vibrational state-specific inelastic rate coefficients of N2–Ar collisions were calculated using the mixed quantum–classical method based on a newly developed three-dimensional potential energy surface. The StS predictions agreed well with the measurements, whereas deviations were found between the Schwartz–Slawsky–Herzfeld formula predictions and the measurements. The Millikan–White vibrational relaxation data of the N2–Ar system were found to have the most significant impact on the model predictions via sensitivity analysis. The vibrational relaxation data of the N2–Ar system were then modified according to the experimental data and StS results, providing an indirect way to optimize the vibrational relaxation data of a specific system. Moreover, the vibrational distribution functions of CO and N2 and the effects of the vibration–vibration–translation energy transfer path on the thermal nonequilibrium behaviors were highlighted. [ABSTRACT FROM AUTHOR]

A merged potential energy surface (PES) is introduced for CO + CO collisions by combining a recent full-dimensional ab initio PES [Chen et al. J. Chem. Phys. 153, 054310 (2020)] and analytical long-range multipolar interactions. This merged PES offers a double advantage: it retains the precision of the ab initio PES in describing the van der Waals well and repulsive short range while providing an accurate physical description of long-range interaction; it significantly reduces the computational time required for trajectory integration since the long-range portion of the ab initio PES (involving numerous neural network fitting parameters) is now replaced by the analytical model potential. Based on the present merged PES, mixed Quantum-Classical (MQC) calculations, which capture quantum effects related to vibrational motion, align with a range of experimental data, including transport properties, vibrational energy transfer between CO and its isotoplogues, as well as rate coefficients for V–V and V–T/R processes. Notably, the original ab initio PES yields V–T/R rate coefficients at low temperatures that are significantly higher than the experimental data due to the artificial contribution of its unphysical long-range potential. In addition to conducting extensive MQC calculations to obtain raw data for V–V and V–T/R rate coefficients, we employ Gaussian process regression to predict processes lacking computed MQC data, thereby completing the considered V–V and V–T/R datasets. These extensive rate coefficient datasets, particularly for V–T/R processes, are unprecedented and reveal the significant role played by V–T/R processes at high temperatures, emphasizing the necessity of incorporating both V–V and V–T/R processes in the applications. [ABSTRACT FROM AUTHOR]

The time-dependent rotational and vibrational temperatures were measured to study the shock-heated thermal nonequilibrium behaviors of CO with Ar, He, and H2 as collision partners. Three interference-free transition lines in the fundamental vibrational band of CO were applied to the fast, in situ, and state-specific measurements. Vibrational relaxation times of CO were summarized over a temperature range of 1110–2820 K behind reflected shocks. The measured rotational temperature instantaneously reached an equilibrium state behind shock waves. The measured vibrational temperature experienced a relaxation process before reaching the equilibrium state. The measured vibrational temperature time histories were compared with predictions based on the Landau–Teller model and the state-to-state approach. The state-to-state approach treats the vibrational energy levels of CO as pseudo-species and accurately describes the detailed thermal nonequilibrium processes behind shock waves. The datasets of state-specific inelastic rate coefficients of CO–Ar, CO–He, CO–CO, and CO–H2 collisions were calculated in this study using the mixed quantum-classical method and the semiclassical forced harmonic oscillator model. The predictions based on the state-to-state approach agreed well with the measured data and nonequilibrium (non-Boltzmann) vibrational distributions were found in the post-shock regions, while the Landau–Teller model predicted slower vibrational temperature time histories than the measured data. Modifications were applied to the Millikan–White vibrational relaxation data of the CO–Ar and CO–H2 systems to improve the performance of the Landau–Teller model. In addition, the thermal nonequilibrium processes behind incident shocks, the acceleration effects of H2O on the relaxation process of CO, and the characterization of vibrational temperature were highlighted. [ABSTRACT FROM AUTHOR]

The current work presents the collision integral data for N(4 S)–N(4 S, 2 D, 2 P) and O(3 P, 1 D, 1 S)–O(3 P, 1 D, 1 S) interactions in the temperature range of 500–50 000 K. The collision integrals are calculated based on high-quality potential energy curves (PECs) obtained from fitting the high-level a b i n i t i o calculation data in a wide energy range to the neural network (NN) functions. In the construction of PECs, the diabatic PECs are adopted when avoided crossings exist because the diabatic paths are much more likely to be followed for such situations. Moreover, the nonadiabatic transition effects are estimated to be negligible for PECs crossings. The accuracy of traditional analytical formulas to fit PECs are also examined. It is found that the collision integral calculations are sensitive to the accuracy of PECs and the NN based PECs overwhelm the others. The contribution of inelastic excitation exchange processes to the diffusion collision integrals are also computed by using an accurate evaluation of the differences of PECs for gerade and ungerade pairs of excited atoms. Finally, based on the new collision integral data, we calibrate the collision model parameters suitable for the widely used particle simulation methods. The collision integrals and collision models developed in this work can be used to support high-confidence simulations of weakly ionized air plasma problems. [ABSTRACT FROM AUTHOR]

A new spin-averaged potential energy surface (PES) for non-reactive O2( Σ g − 3 ) + O2( Σ g − 3 ) 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. [ABSTRACT FROM AUTHOR]

A hypersonic laminar flow over double wedges with a fixed forward angle of 15° and varied aft angles is studied using computational fluid dynamics and global stability analysis (GSA) at a free-stream Mach number of 12.82 and a total enthalpy of 21.77 MJ/kg. The specific total enthalpy is high enough to trigger evident vibrational excitation and air chemistry. To assess the effects of thermal and chemical nonequilibrium, three different thermochemistry models of air are considered, including frozen, thermal nonequilibrium, and thermochemical nonequilibrium gases. Two-dimensional base-flow simulations indicate that the onset of incipient and secondary separation is insensitive to the inclusion of thermochemistry, although the size of the separation region is substantially reduced. GSA is then performed on the base flows and identifies a three-dimensional stationary global instability beyond a critical aft angle, which is also insensitive to thermochemical nonequilibrium. The criterion of the global stability boundary established for the supersonic flow over compression corners in a calorically perfect gas in terms of a scaled deflection angle [Hao et al., "Occurrence of global instability in hypersonic compression corner flow," J. Fluid Mech. 919, A4 (2021)] is, thus, extended to high-enthalpy conditions. [ABSTRACT FROM AUTHOR]

Airflow over a flat plate at zero incidence is investigated as a function of the Reynolds number Re and the Mach number M under subsonic, low-Reynolds-number conditions. The flows are simulated using the direct simulation Monte Carlo (DSMC) method and the information preservation (IP) method that is a modified DSMC method developed for low-speed rarefied gas flows. Good agreement is obtained between the DSMC and IP results and between the IP results and available experimental data. The simulations predict that the drag coefficient on the flat plate depends on the Reynolds number and the Mach number, and both the rarefied and compressible effects on the drag coefficient increase when the flow Reynolds number decreases. It is found that the normalized drag [C.sub.D] * M depends on [square root of](Re)/[M.sup.0.8] when this parameter varies between 1 and 100, which suggests a scaling law for engineering analysis.

Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees Kelvin. In this work, we have achieved an unprecedented quantitative agreement with experiments even at low temperature, by including a non-adiabatic treatment involving vibronic states on newly developed potential energy surfaces. This result paves the way for the calculation of accurate and detailed databases of vibrational energy exchange rates for this collisional system. This is bound to have an impact on air plasma simulations under a wide range of conditions and on the development of Very Low Earth Orbit (VLEO) satellites, operating in the low thermosphere, objects of great technological interest due to their potential at a competitive cost. [ABSTRACT FROM AUTHOR]

Axisymmetric fully kinetic particle-in-cell simulations are carried out to study the expansion of plasma in a propulsive magnetic nozzle (MN). The simulation results reveal that the MN can boost the total thrust while the on-axis ion acceleration may be suppressed, demonstrating the necessity of including two-dimensional effects if the propulsive performance is the primary concern. The magnetic thrust resulting from the interaction of azimuthal electric current with the applied magnetic field is identified as the only source of enhancing the plasma plume thrust. It is found that the role of electron transport, in connection with the stress tensor, cannot be neglected in fluid modeling. The electron transport effects will induce a paramagnetic drift current and thus undermine the propulsive performance of MN. [ABSTRACT FROM AUTHOR]

Fully kinetic particle-in-cell simulations are carried out to study ion acceleration in a geometrically expanding plasma beam. The ion acceleration is demonstrated to be essentially self-similar. An analytical model is developed for ion acceleration evaluation. The plasma plume is found to be fully expanded after about 20 times of the beam radius (R0) downstream of the beam exit, where the ion velocity reaches the maximum. The maximum ion velocity increase is about twice of the initial ion acoustic speed. Hence, to minimize the facility effects on plasma plume experiments in a vacuum chamber, the chamber needs to provide a plume expansion region of at least 20R0 along the beam direction so the expansion process is not terminated prematurely. [ABSTRACT FROM AUTHOR]

An electronic state-to-state approach is developed to reproduce numerically the radiative processes in the experiments on the Electric Arc Shock Tube facility at NASA Ames Research Center. The experiments measured the spectral radiance of C2 Swan band and CO 4th Positive band behind the strong shock wave in a Martian-like mixture. The present state-to-state approach solves the electronic states of strong radiators by integrating the collisional-radiative model into the master equations in the frame of Euler equations. Particularly, the electron impact dissociation of CO is included, and the rate coefficients are proposed for the electronic state-specific heavy-particle impact excitation and dissociation of C2. The nonequilibrium radiation behind the shock is calculated by the line-by-line method, and it is then convoluted using the calibrated smearing function in order to compare with the experiments. The state-specific simulation results is found to agree well with both spectral and spatial measurement data. The simulated electronic state populations of CO and C2 deviate from Boltzmann distributions significantly, which could explain the failure of previous two-temperature quasi-steady-state based simulations. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The time-dependent rotational and vibrational temperatures were measured to study the shock-heated thermal nonequilibrium behaviors of CO with Ar, He, and H2 as collision partners. Three interference-free transition lines in the fundamental vibrational band of CO were applied to the fast, in situ, and state-specific measurements. Vibrational relaxation times of CO were summarized over a temperature range of 1110–2820 K behind reflected shocks. The measured rotational temperature instantaneously reached an equilibrium state behind shock waves. The measured vibrational temperature experienced a relaxation process before reaching the equilibrium state. The measured vibrational temperature time histories were compared with predictions based on the Landau–Teller model and the state-to-state approach. The state-to-state approach treats the vibrational energy levels of CO as pseudo-species and accurately describes the detailed thermal nonequilibrium processes behind shock waves. The datasets of state-specific inelastic rate coefficients of CO–Ar, CO–He, CO–CO, and CO–H2 collisions were calculated in this study using the mixed quantum-classical method and the semiclassical forced harmonic oscillator model. The predictions based on the state-to-state approach agreed well with the measured data and nonequilibrium (non-Boltzmann) vibrational distributions were found in the post-shock regions, while the Landau–Teller model predicted slower vibrational temperature time histories than the measured data. Modifications were applied to the Millikan–White vibrational relaxation data of the CO–Ar and CO–H2 systems to improve the performance of the Landau–Teller model. In addition, the thermal nonequilibrium processes behind incident shocks, the acceleration effects of H2O on the relaxation process of CO, and the characterization of vibrational temperature were highlighted. [ABSTRACT FROM AUTHOR]

Knowledge of energy exchange rate constants in inelastic collisions is critically required for accurate characterization and simulation of several processes in gaseous environments, including planetary atmospheres, plasma, combustion, etc. Determination of these rate constants requires accurate potential energy surfaces (PESs) that describe in detail the full interaction region space and the use of collision dynamics methods capable of including the most relevant quantum effects. In this work, we produce an extensive collection of vibration-to-vibration (V–V) and vibration-to-translation/rotation (V–T/R) energy transfer rate coefficients for collisions between CO and N 2 molecules using a mixed quantum-classical method and a recently introduced (A. Lombardi, F. Pirani, M. Bartolomei, C. Coletti, and A. Laganà, Frontiers in chemistry, 7, 309 (2019)) analytical PES, critically revised to improve its performance against ab initio and experimental data of different sources. The present database gives a good agreement with available experimental values of V–V rate coefficients and covers an unprecedented number of transitions and a wide range of temperatures. Furthermore, this is the first database of V–T/R rate coefficients for the title collisions. These processes are shown to often be the most probable ones at high temperatures and/or for highly excited molecules, such conditions being relevant in the modeling of hypersonic flows, plasma, and aerospace applications. [ABSTRACT FROM AUTHOR]

Presents two models for the direct simulation Monte Carlo method that govern energy redistribution between the translational and vibrational energy exchange modes in fluids. Modification of the Borgnakke-Larsen model; Evaluation of the probability of inelastic collision; Multiple quantum-step transition model.

The stage separation is one of key issues for air-launch-to-orbit system. In this process, the elastic deformation of carrier causes periodic pulsation in interference aerodynamics and may lead to modal coupling and dynamics instability of spacecraft. The dynamic responses and stability of the two vehicles should be considered carefully. The CFD-based dynamic simulation method has high accuracy but requires large computation cost. In this study, a new reduced-order modeling method is developed, which is for unsteady aerodynamics of the air-launch-to-orbit system with considering the elastic deformations of carrier. Based on the physical mechanism of interference aerodynamics factors, the model input parameters are decoupled and the modeling difficulty is reduced. By coupling the unsteady aerodynamic model, structural dynamics equations and rigid body dynamic equations, the longitudinal dynamic responses of air-launch-to-orbit system during stage separation are simulated. Through comparison, those results have good agreement with traditional CFD-based method, and the simulation efficiency of new method is improved greatly. The new modeling method is applicable to the air-launch-to-orbit system and can provide guidance for similar engineering issues. [ABSTRACT FROM AUTHOR]