RESUMO
Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2â¶N2 + 2N and N2 + N2â¶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulations used a new potential energy surface for the N4 system; the surface is an improved version of one that was presented previously. In the QCT calculations, initial conditions were determined based on a two-temperature model that approximately separates the translational-rotational temperature from the vibrational temperature of the N2 diatoms. Five values from 8000 K to 30,000 K were considered for each of the two temperatures. Over 2.4 × 10(9) trajectories were calculated. We present results for ensemble-averaged dissociation rate constants as functions of the translational-rotational temperature T and the vibrational temperature T(v). The rate constant depends more strongly on T when T(v) is low, and it depends more strongly on T(v) when T is low. Quasibound reactant states contribute significantly to the rate constants, as do exchange processes at higher temperatures. We discuss two sets of runs in detail: an equilibrium test set in which T = T(v) and a nonequilibrium test set in which T(v) < T. In the equilibrium test set, high-v and moderately-low-j molecules contribute most significantly to the overall dissociation rate, and this state specificity becomes stronger as the temperature decreases. Dissociating trajectories tend to result in a major loss of vibrational energy and a minor loss of rotational energy. In the nonequilibrium test set, as T(v) decreases while T is fixed, higher-j molecules contribute more significantly to the dissociation rate, dissociating trajectories tend to result in a greater rotational energy loss, and the dissociation probability's dependence on v weakens. In this way, as T(v) decreases, rotational energy appears to compensate for the decline in average vibrational energy in promoting dissociation. In both the equilibrium and nonequilibrium test sets, in every case, the average total internal energy loss in the dissociating trajectories is between 10.2 and 11.0 eV, slightly larger than the equilibrium potential energy change of N2 dissociation.
RESUMO
Fitting potential energy surfaces to analytic forms is an important first step for efficient molecular dynamics simulations. Here, we present an improved version of the local interpolating moving least squares method (L-IMLS) for such fitting. Our method has three key improvements. First, pairwise interactions are modeled separately from many-body interactions. Second, permutational invariance is incorporated in the basis functions, using permutationally invariant polynomials in Morse variables, and in the weight functions. Third, computational cost is reduced by statistical localization, in which we statistically correlate the cutoff radius with data point density. We motivate our discussion in this paper with a review of global and local least-squares-based fitting methods in one dimension. Then, we develop our method in six dimensions, and we note that it allows the analytic evaluation of gradients, a feature that is important for molecular dynamics. The approach, which we call statistically localized, permutationally invariant, local interpolating moving least squares fitting of the many-body potential (SL-PI-L-IMLS-MP, or, more simply, L-IMLS-G2), is used to fit a potential energy surface to an electronic structure dataset for N4. We discuss its performance on the dataset and give directions for further research, including applications to trajectory calculations.
RESUMO
While low disturbance ("quiet") hypersonic wind tunnels are believed to provide more reliable extrapolation of boundary layer transition behavior from ground to flight, the presently available quiet facilities are limited to Mach 6, moderate Reynolds numbers, low freestream enthalpy, and subscale models. As a result, only conventional ("noisy") wind tunnels can reproduce both Reynolds numbers and enthalpies of hypersonic flight configurations, and must therefore be used for flight vehicle test and evaluation involving high Mach number, high enthalpy, and larger models. This article outlines the recent progress and achievements in the characterization of tunnel noise that have resulted from the coordinated effort within the AVT-240 specialists group on hypersonic boundary layer transition prediction. New Direct Numerical Simulation datasets elucidate the physics of noise generation inside the turbulent nozzle wall boundary layer, characterize the spatiotemporal structure of the freestream noise, and account for the propagation and transfer of the freestream disturbances to a pitot-mounted sensor. The new experimental measurements cover a range of conventional wind tunnels with different sizes and Mach numbers from 6 to 14 and extend the database of freestream fluctuations within the spectral range of boundary layer instability waves over commonly tested models. Prospects for applying the computational and measurement datasets for developing mechanism-based transition prediction models are discussed.