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Maximum-entropy moment methods allow for the modelling of gases from the continuum regime to strongly rarefied conditions. The development of approximated solutions to the entropy maximization problem has made these methods computationally affordable. In this work, we apply a fourth-order maximum-entropy moment method to the study of supersonic rarefied flows. For such conditions, we compare the maximum-entropy solutions to results obtained from the kinetic theory of gases at different Knudsen numbers. The analysis is performed for both a simplified model of a gas with a single translational degree of freedom (5-moment system) and for a typical gas with three degrees of freedom (14-moment system). The maximum-entropy method is applied to the study of the Sod shock-tube problem at various rarefaction levels, and to the simulation of two-dimensional low-collisional crossed supersonic jets. We show that, in rarefied supersonic conditions, it is important to employ accurate estimates of the wave speeds. Since analytical expressions are not presently available, we propose an approximation, valid for the 14-moment system. In these conditions, the solution of the maximum-entropy system is shown to realize large degrees of non-equilibrium and to approach the Junk subspace, yet provides a good overall accuracy and agreement with the kinetic theory. Numerical procedures for reaching second-order accurate discretizations are discussed, as well as the implementation of the 14-moment solver on Graphics Processing Units (GPUs).

Immersed boundary (IB) methods with adaptive mesh refinement (AMR) techniques are assessed for atmospheric entry applications, including effects of chemical nonequilibrium (CNE) and gas-surface interactions (GSI). The performance of a conservative cut-cell and two non-conservative ghost-cell IB methods is assessed in comparison with analytical solutions, data from literature, and results obtained with a reference solver that operates on body-fitted grids. All solvers use the same external thermochemistry library so that all observed differences can be attributed to the underlying numerical methods. Results from eight benchmark cases are reported. Four cases are selected to verify the implementation of chemistry, transport properties, catalytic boundary conditions, and shock capturing. Four validation cases consider blunt geometries with adiabatic/isothermal and inert/catalytic/ablative boundary conditions. Overall, the results obtained with the IB solvers are in very good agreement with the reference data. Discrepancies arise with ghost-cell methods for cases with large temperature or concentration gradients at the wall and are attributed to mass conservation errors. Only a strictly conservative cut-cell IB method is on par with body-fitted grid methods.

The 10 and 14-moment maximum-entropy methods are applied to the study of high-Mach-number non-reacting crossflows past a flat plate at large degrees of rarefaction. The moment solutions are compared to particle-based kinetic solutions, showing a varying degree of accuracy. At a Knudsen number of 0.1, the 10-moment method is able to reproduce the shock layer, while it fails to predict the low-density wake region, due to the lack of a heat flux. Conversely, the 14-moment method results in accurate predictions of both regions. At a Knudsen number of 1, the 10-moment method produces unphysical results in both the shock layer and in the wake. The 14-moment method also shows a reduced accuracy, but manages to predict a reasonable shock region, free of unphysical sub-shocks, and in qualitative agreement with the kinetic solution. Accuracy is partially lost in the wake, where the 14-moment method predicts a thin unphysical high-density layer, concentrated on the centreline. An analysis of the velocity distribution functions (VDF) indicates strongly non-Maxwellian shapes, and the presence of distinct particle populations, in the wake, crossing each other at the centreline. The particle-based and the 14-moment method VDFs are in qualitative agreement.

The entry phase constitutes a design driver for aerospace systems that include such a critical step. This phase is characterized by hypersonic flows encompassing multiscale phenomena that require advanced modeling capabilities. However, since high fidelity simulations are often computationally prohibitive, simplified models are needed in multidisciplinary analyses requiring fast predictions. This work proposes data-driven surrogate models to predict the flow, and mixture properties along the stagnation streamline of hypersonic flows past spherical objects. Surrogate models are designed to predict velocity, pressure, temperature, density and air composition as a function of the object's radius, velocity, reentry altitude and surface temperature. These models are trained with data produced by numerical simulation of the quasi-one-dimensional Navier-Stokes formulation and a selected Earth atmospheric model. Physics-constrained parametric functions are constructed for each flow variable of interest, and artificial neural networks are used to map the model parameters to the model's inputs. Surrogate models were also developed to predict surface quantities of interest for the case of nonreacting or ablative carbon-based surfaces, providing alternatives to semiempirical correlations. A validation study is presented for all the developed models, and their predictive capabilities are showcased along selected reentry trajectories of space debris from low-Earth orbits.

Ions in Hall effect thrusters are often characterized by a low collisionality. In the presence of acceleration fields and azimuthal electric field waves, this results in strong deviations from thermodynamic equilibrium, introducing kinetic effects. This work investigates the application of the 14-moment maximum-entropy model to this problem. This method consists in a set of 14 PDEs for the density, momentum, pressure tensor components, heat flux vector and fourth-order moment associated to the particle velocity distribution function. The model is applied to the study of collisionless ion dynamics in a Hall thruster-like configuration, and its accuracy is assessed against different models, including the Vlasov kinetic equation. Three test cases are considered: a purely axial acceleration problem, the problem of ion-wave trapping and finally the evolution of ions in the axial-azimuthal plane. Most of this work considers ions only, and the coupling with electrons is removed by prescribing reasonable values of the electric field. This allows us to obtain a direct comparison among different ion models. However, the possibility to run self-consistent plasma simulations is also briefly discussed, considering quasi-neutral or multi-fluid models. The maximum-entropy system appears to be a robust and accurate option for the considered test cases. The accuracy is improved over the simpler pressureless gas model (cold ions) and the Euler equations for gas dynamics, while the computational cost shows to remain much lower than direct kinetic simulations.

A reversed gas feed configuration for Hall thrusters is proposed and studied numerically. As an alternative to standard direct injection, we investigate the effect of injecting the propellant near the channel exit and directing it backwards, towards the anode. The resulting neutral density and average velocity fields are studied with the Direct Simulation Monte Carlo method for both cold and warm anode conditions. The residence time of neutral particles inside the channel and in the ionization region is computed using a test-particle Monte Carlo method. The computations indicate that the reversed injection allows for increasing the mass utilization efficiency of a standard feed configuration from 2-5% to a maximum of 20-30% depending on the initial efficiency.

A 14-moment maximum-entropy system of equations is applied to the description of non-equilibrium electrons in crossed electric and magnetic fields and in the presence of low collisionality, characteristic of low-temperature plasma devices. The flexibility of this formulation is analyzed through comparison with analytical results for steady-state non-equilibrium velocity distribution functions and against particle-based solutions of the time-dependent kinetic equation. Electric and magnetic source terms are derived for the 14-moment equations, starting from kinetic theory. A simplified BGK-like collision term is formulated to describe the collision of electrons with background neutrals, accounting for the large mass disparity and for energy exchange. An approximated expression is proposed for the collision frequency, to include the effect of the electrons drift velocity, showing good accuracy in the considered conditions. The capabilities of the proposed 14-moment closure to capture accurately non-equilibrium behaviour of electrons for space homogeneous problems under conditions representative of those found in Hall thrusters is demonstrated.

In this paper, we examine how to build coarse-grain transport models consistently from the kinetic to fluid regimes. The internal energy of the gas particles is described through a state-to-state approach. A kinetic equation allows us to study transport phenomena in phase space for a non-homogeneous gas mixture. Internal energy excitation is modeled using a binary collision operator, whereas the gas chemical processes rely on a reactive collision operator. We obtain an asymptotic fluid model by means of a Chapman-Enskog perturbative solution to the Boltzmann equation in the Maxwellian reaction regime. The macroscopic conservation equations of species mass, mixture momentum, and energy are given, as well as expressions of the transport properties. Reversibility relations for elementary processes are formulated in the coarse-grain model at the kinetic level and are enforced in the collision algorithm of the direct simulation Monte Carlo method used to solve the kinetic equation. Furthermore, respecting these reversibility relations is key to deriving a fluid model that is well-posed and compatible with the second law of thermodynamics. Consistency between the kinetic and fluid simulations is assessed for the simulation of a shock wave in a nitrogen gas using the uniform rovibrational collisional coarse-grain model. The kinetic and fluid simulations show consistency for the macroscopic properties and transport fluxes between both regimes., Comment: Submitted to Physics of Fluids, 59 pages, 16 figures, minor changes to abstract and main text, major changes to introduction and conclusions, corrected typos, added references, updated affiliations

This work deals with the inference of catalytic recombination parameters from plasma wind tunnel experiments for reusable thermal protection materials. One of the critical factors affecting the performance of such materials is the contribution to the heat flux of the exothermic recombination reactions at the vehicle surface. The main objective of this work is to develop a dedicated Bayesian framework that allows us to compare uncertain measurements with model predictions which depend on the catalytic parameter values. Our framework accounts for uncertainties involved in the model definition and incorporates all measured variables with their respective uncertainties. The physical model used for the estimation consists of a 1D boundary layer solver along the stagnation line. The chemical production term included in the surface mass balance depends on the catalytic recombination efficiency. As not all the different quantities needed to simulate a reacting boundary layer can be measured or known (such as the flow enthalpy at the inlet boundary), we propose an optimization procedure built on the construction of the likelihood function to determine their most likely values based on the available experimental data. This procedure avoids the need to introduce any a priori estimates on the nuisance quantities, namely, the boundary layer edge enthalpy, wall temperatures, static and dynamic pressures, which would entail the use of very wide priors. We substitute the optimal likelihood of the experimental data with a surrogate model to make the inference procedure both faster and more robust. We show that the resulting Bayesian formulation yields meaningful and accurate posterior distributions of the catalytic parameters with a reduction of more than 20% of the standard deviation with respect to previous works. We also study the implications of an extension of the experimental procedure.

The genesis of the ion axial velocity distribution function (VDF) is analyzed for collisionless Hall thruster discharges. An analytical form for the VDF is obtained from the Vlasov equation, by applying the Tonks-Langmuir theory in the thruster channel, under the simplifying assumptions of monoenergetic creation of ions and steady state. The equivalent set of 1D unsteady anisotropic moment equations is derived from the Vlasov equation, and simple phenomenological closures are formulated, assuming a polynomial shape for the ions VDF. The analytical results and the anisotropic moment equations are compared to collisionless PIC simulations, employing either a zero heat flux (Euler-like equations) or the polynomial-VDF closure for the heat flux. The analytical ion VDF and its moments are then compared to experimental measurements.

The Mutation++ library provides accurate and efficient computation of physicochemical properties associated with partially ionized gases in various degrees of thermal nonequilibrium. With v1.0.0, users can compute thermodynamic and transport properties, multiphase linearly-constrained equilibria, chemical production rates, energy transfer rates, and gas-surface interactions. The framework is based on an object-oriented design in C++, allowing users to plug-and-play various models, algorithms, and data as necessary. Mutation++ is available open-source under the GNU Lesser General Public License v3.0., Comment: Mutation++ is available open-source at https://github.com/mutationpp/Mutationpp

We present a novel numerical scheme for the efficient and accurate solution of the isothermal two-fluid (electron and ion) equations coupled to Poisson's equation for low-temperature plasmas. The model considers electrons and ions as separate fluids, comprising the electron inertia and charge separation. The discretization of this system with standard explicit schemes is constrained by very restrictive time steps and cell sizes related to the resolution of the Debye length, electron plasma frequency, and electron sound waves. Both sheath and electron inertia are fundamental to fully explain the physics in low-pressure and low-temperature plasmas. However, most of the phenomena of interest for fluid models occur at speeds much slower than the electron thermal speed and are quasi-neutral, except in small charged regions. In this work, we present a scheme based on the Lagrange-projection operator splitting that preserves the asymptotic regime where the plasma is quasi-neutral with massless electrons. As a result, the quasi-neutral regime is treated without the need of an implicit solver nor the resolution of the Debye length and electron plasma frequency. Additionally, the scheme proves to accurately represent the dynamics of the electrons both at low speeds and when the electron speed is comparable to the thermal speed. In addition, a well-balanced treatment of the ion source terms is proposed in order to tackle problems where the ion temperature is very low compared to the electron temperature. The scheme significantly improves the accuracy both in the quasi-neutral limit and in the presence of plasma sheaths when the Debye length is resolved. The scheme is assessed in two specifically designed test-cases: a quasi-neutral two-stream periodic perturbation with analytical solution and a low-temperature discharge that includes sheaths.

The simulation of thermochemical nonequilibrium for the atomic and molecular energy level populations in plasma flows requires a comprehensive modeling of all the elementary collisional and radiative processes involved. Coupling detailed chemical mechanisms to flow solvers is computationally expensive and often limits their application to 1D simulations. We develop an efficient Lagrangian diffusive reactor moving along the streamlines of a baseline flow simulation to compute detailed thermochemical effects. In addition to its efficiency, the method allows us to model both continuum and rarefied flows, while including mass and energy diffusion. The Lagrangian solver is assessed for several testcases including strong normal shockwaves, as well as 2D axisymmetric blunt-body hypersonic rarefied flows. In all the testcases performed, the Lagrangian reactor improves drastically the baseline simulations. The computational cost of a Lagrangian recomputation is typically orders of magnitude smaller with respect to a full solution of the problem. The solver has the additional benefit of being immune from statistical noise, which strongly affects the accuracy of DSMC simulations, especially considering minor species in the mixture. The results demonstrate that the method enables applying detailed mechanisms to multidimensional solvers to study thermo-chemical nonequilibrium flows.

We propose to couple a state-resolved rovibrational coarse-grain model to a stochastic particle method for simulating internal energy excitation and dissociation of a molecular gas. An existing coarse-grain model based on the NASA Ames ab initio database for the N2-N system is modified using variably-spaced energy bins. Thermodynamic properties of the new coarse-grained model closely match those of the full set of rovibrational levels over a wide temperature range, using a number of bins much smaller than the complete mechanism. The chemical-kinetic behavior of the original equally -- and new variably -- spaced bin formulations is compared by simulating excitation and dissociation of N2 in an adiabatic, isochoric reactor. The variably-spaced formulation is better suited for reproducing the dynamics of the full database at conditions of interest in Earth reentry. Furthermore, we discuss details of our Direct Simulation Monte Carlo (DSMC) implementation for the coarse-grain model and describe changes to the collision algorithm necessary to accommodate our state-resolved reaction mechanism. The DSMC code is then verified against equivalent master equation (ME) calculations. In these simulations, state-resolved cross sections are used in analytical form. They verify micro-reversibility for the bins and allow for faster execution of the code. In our verification, we obtain very close agreement for the N and N2 concentrations, as well as the translational and rovibrational mode temperatures obtained independently using both methods. In addition to macroscopic moments, we compare internal energy populations predicted at selected time steps via DSMC and ME. We observe good agreement between both methods within the statistical scatter limits imposed by DSMC. In future work, the rovibrational coarse-grain model coupled to the particle method will allow us to study 3D reentry flow configurations., Comment: 40 pages, 19 figures

In this paper, we present a method to generate state-resolved reaction cross sections in analytical form for rovibrational energy excitation and dissociation of a molecular gas. The method is applied to an ab initio database for the N2-N system devel- oped at NASA Ames Research Center. The detailed information on N2 +N collisions contained in this database has been reduced by adapting a Uniform RoVibrational- Collisional bin model originally developed for rate coefficients. Using a 10-bin system as an example, a comparison is made between two sets of coarse-grain cross sections, obtained by analytical inversion and direct binning respectively. The analytical in- version approach is especially powerful, because it manages to compress the entire set of rovibrational-level-specific data from the Ames database into a much smaller set of numerical parameters, sufficient to reconstruct all coarse-grain cross sections for any particular N2 +N-collision pair. As a result of this approach, the computational cost in in large-scale Direct Simulation Monte Carlo (DSMC) flow simulations is sig- nificantly reduced, both in terms of memory requirements and execution time. The intended application is the simulation of high-temperature gas-dynamics phenomena in shock-heated flows via the DSMC method. Such conditions are typically encoun- tered in high-altitude, high-speed atmospheric entry, or in shock-tube experiments. Using this coarse-grain model together with ab initio rate data will enable more accu- rate modeling nonequilibrium phenomena, such as vibrationally-favored dissociation, an effect that is not well-captured by the conventional models prevalent in DSMC (i.e. Larsen-Borgnakke and Total Collision Energy)., Comment: 33 pages, 14 figures

A fluid model is developed for multicomponent two-temperature magnetized plasmas in chemical non-equilibrium from the partially- to fully-ionized collisional regimes. We focus on transport phenomena aiming at representing the chromosphere of the Sun. Graille et al. [M3AS 19(04):527-599, 2009] have derived an asymptotic fluid model for multicomponent plamas from kinetic theory, yielding a rigorous description of the dissipative effects. The governing equations and consistent transport properties are obtained using a multiscale Chapman-Enskog perturbative solution to the Boltzmann equation based on a non-dimensional analysis. The mass disparity between the electrons and heavy particles is accounted for, as well as the influence of the electromagnetic field. We couple this model to the Maxwell equations for the electromagnetic field and derive the generalized Ohm's law for multicomponent plasmas. The model inherits a well-identified mathematical structure leading to an extended range of validity for the Sun chromosphere conditions. We compute consistent transport properties by means of a spectral Galerkin method using the Laguerre-Sonine polynomial approximation. Two non-vanishing polynomial terms are used when deriving the transport systems for electrons, whereas only one term is retained for heavy particles. In a simplified framework where the plasma is fully ionized, we compare the transport properties for the Sun chromosphere to conventional expressions for magnetized plasmas due to Braginskii, showing a good agreement between both results. For more general partially ionized conditions, representative of the Sun chromosphere, we compute the muticomponent transport properties corresponding to the species diffusion velocities, heavy-particle and electron heat fluxes, and viscous stress tensor of the model, for a Helium-Hydrogen mixture in local thermodynamic equilibrium. The model is assessed for the 3D radiative magnetohydrodynamic simulation of a pore, in the highly turbulent upper layer of the solar convective zone. The resistive term is found to dominate mainly the dynamics of the electric field at the pore location. The battery term for heavy particles appears to be higher at the pore location and at some intergranulation boundaries.

This contribution deals with the modeling of collisional multicomponent magnetized plasmas in thermal and chemical nonequilibrium aiming at simulating and predicting magnetic reconnections in the chromosphere of the sun. We focus on the numerical simulation of a simplified fluid model in order to properly investigate the influence on shock solutions of a nonconservative product present in the electron energy equation. Then, we derive jump conditions based on travelling wave solutions and propose an original numerical treatment in order to avoid non-physical shocks for the solution, that remains valid in the case of coarse-resolution simulations. A key element for the numerical scheme proposed is the presence of diffusion in the electron variables, consistent with the physically-sound scaling used in the model developed by Graille et al. following a multiscale Chapman-Enskog expansion method [M3AS, 19 (2009) 527--599]. The numerical strategy is eventually assessed in the framework of a solar physics test case. The computational method is able to capture the travelling wave solutions in both the highly- and coarsely-resolved cases.

In this paper a spectral-Lagrangian method for the Boltzmann equation for a multi-energy level gas is proposed. Internal energy levels are treated as separate species and inelastic collisions (leading to internal energy excitation and relaxation) are accounted for. The formulation developed can also be used for the case of a mixture of monatomic gases without internal energy (where only elastic collisions occur). The advantage of the spectral-Lagrangian method lies in the generality of the algorithm in use for the evaluation of the elastic and inelastic collision operators. The computational procedure is based on the Fourier transform of the partial elastic and inelastic collision operators and exploits the fact that these can be written as weighted convolutions in Fourier space with no restriction on the cross- section model. The conservation of mass, momentum and energy during collisions is enforced through the solution of constrained optimization problems. Numerical solutions are obtained for both space homogeneous and space in- homogeneous problems. Computational results are compared with those obtained by means of the DSMC method in order to assess the accuracy of the proposed spectral-Lagrangian method.