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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

A Holistic DSMC Transport Database for Re-Entry and Ablation Modeling

Hybrid simulation frameworks combining Computational Fluid Dynamics (CFD) and Direct Simulation Monte Carlo (DSMC) are frequently employed to efficiently perform high-fidelity solutions of environments containing combined continuum/rarified flow. The use of DSMC, a stochastic, particle-based method, is necessary for high-Knudsen flow where continuum-based assumptions governing CFD break down. However, the DSMC methodology is generally very computationally inefficient to model the continuum regime. In a CFD/DSMC hybrid approach, obtaining an accurate, high-fidelity solution hinges on the consistent treatment of transport properties and the used thermo-chemical models employed within the two solvers. In principle, in regions where CFD and DSMC are both employed, the same gas mixture under the same conditions should have the same properties, regardless of simulation type. Observed differences should be due to non-equilibrium processes, rather than differences in physical models. While the transport models governing CFD and DSMC simulations are starkly different, they can effectively be linked via their use of reduced Chapman-Enskog collision integrals. In CFD, these integrals are typically stored as fitted polynomial expressions and used to directly compute gas transport properties via mixing rules or the full Chapman-Enskog formulation. In DSMC, they can be used to derive the collision parameters needed for the phenomenological collision cross-section models that govern particle interactions, via a Nelder-Mead optimization scheme. The goal of this work is to provide a unified DSMC transport database encompassing the vast majority of known gas species encountered during atmospheric entry, on Earth or any other Solar body. This goal is largely possible due to recently performed ab-initio quantum chemistry calculations. Combined with other high-fidelity literature sources, the planned database will consist of collision integral data for over 200 neutral and ionized species and over 17000 binary collisions. From these collision integrals, Nelder-Mead optimization is used to compute Variable Soft Sphere (VSS) collision model parameters for DSMC, fitted from 300 K to 20000 K. Initial comparisons of transport properties of relevant equilibrium gas mixtures show great agreement between CFD and DSMC-derived results. The completed database will be able to be readily applied to model binary collisions of any gas mixture containing the included species over the specified temperature range, making it a valuable tool for future planetary probe modeling efforts. An example is shown below. Equilibrium mixture transport properties for a 19-species Titan atmospheric model [4] are computed using both fitted VSS parameters and the original CFD collision integral values. Deviations in computed properties between the two approaches is less than 5% for the entire temperature range.

M R Gosma↗
NASA NTRS2021

An Aerodynamics Database for Aerocapture of a Conceptual Morphable Entry System at Mars

An aerodynamics database for aerocapture of a conceptual morphable entry system at Mars was developed. The vehicle is envisioned to employ deflections of its geometry to modulate angle of attack and sideslip angle for trajectory control. Modified Newtonian methods were used to compute hypersonic continuum aerodynamics. Direct simulation Monte Carlo calculations were carried out to compute data in the rarefied transitional regime. Free-molecular theory was used to compute values in the free-molecular regime. A bridging function method was then used to bridge data from all three flow regimes together and produce a database that can be used for future trajectory simulations to assess the vehicle’s performance. The vehicle was found to have the control authority in hypersonic continuum to effect an 18 deg change in the trim angle of attack using a 10 deg deflection of the pitching control surfaces. Similarly, a 6 deg change in the trim sideslip angle could be achieved with a 5 deg deflection of the yawing control surfaces. Different configurations of the vehicle were found to be statically stable in pitch and yaw in the continuum regime, but unstable in the rarefied and free-molecular regimes.

aerocapture↗
NASA NTRS1993

Particle kinetic simulation of high altitude hypervelocity flight

In this grant period, the focus has been on enhancement and application of the direct simulation Monte Carlo (DSMC) particle method for computing hypersonic flows of re-entry vehicles. Enhancement efforts dealt with modeling gas-gas interactions for thermal non-equilibrium relaxation processes and gas-surface interactions for prediction of vehicle surface temperatures. Both are important for application to problems of engineering interest. The code was employed in a parametric study to improve future applications, and in simulations of aeropass maneuvers in support of the Magellan mission. Detailed comparisons between continuum models for internal energy relaxation and DSMC models reveals that several discrepancies exist. These include definitions of relaxation parameters and the methodologies for implementing them in DSMC codes. These issues were clarified and all differences were rectified in a paper (Appendix A) submitted to Physics of Fluids A, featuring several key figures in the DSMC community as co-authors and B. Haas as first author. This material will be presented at the Fluid Dynamics meeting of the American Physical Society on November 21, 1993. The aerodynamics of space vehicles in highly rarefied flows are very sensitive to the vehicle surface temperatures. Rather than require prescribed temperature estimates for spacecraft as is typically done in DSMC methods, a new technique was developed which couples the dynamic surface heat transfer characteristics into the DSMC flow simulation code to compute surface temperatures directly. This model, when applied to thin planar bodies such as solar panels, was described in AIAA Paper No. 93-2765 (Appendix B) and was presented at the Thermophysics Conference in July 1993. The paper has been submitted to the Journal of Thermophysics and Heat Transfer. Application of the DSMC method to problems of practical interest requires a trade off between solution accuracy and computational expense and limitations. A parametric study was performed and reported in AIAA Paper No. 93-2806 (Appendix C) which assessed the accuracy penalties associated with simulations of varying grid resolution and flow domain size. The paper was also presented at the Thermophysics Conference and will be submitted to the journal shortly. Finally, the DSMC code was employed to assess the pitch, yaw, and roll aerodynamics of the Magellan spacecraft during entry into the Venus atmosphere at off-design attitudes. This work was in support of the Magellan aerobraking maneuver of May 25-Aug. 3, 1993. Furthermore, analysis of the roll characteristics of the configuration with canted solar panels was performed in support of the proposed 'Windmill' experiment. Results were reported in AIAA Paper No. 93-3676 (Appendix D) presented at the Atmospheric Flight Mechanics Conference in August 1993, and were submitted to Journal of Spacecraft and Rockets.

Haas, Brian L.↗
NASA NTRSDate not supplied

Simulation of Etch Pit Formation in DSMC Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗
NASA NTRSDate not supplied

DSMC Simulation of Etch Pit Formation Through Active Sites in Carbon Fiber Micro-Structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation because of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gases such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various detailed surface reaction mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗
NASA NTRSDate not supplied

Simulation of etch pit formation through active sites in carbon fiber micro-structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation as a result of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gasses such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗
NASA NTRS1997

Predictive Modeling in Plasma Reactor and Process Design

Research continues toward the improvement and increased understanding of high-density plasma tools. Such reactor systems are lauded for their independent control of ion flux and energy enabling high etch rates with low ion damage and for their improved ion velocity anisotropy resulting from thin collisionless sheaths and low neutral pressures. Still, with the transition to 300 mm processing, achieving etch uniformity and high etch rates concurrently may be a formidable task for such large diameter wafers for which computational modeling can play an important role in successful reactor and process design. The inductively coupled plasma (ICP) reactor is the focus of the present investigation. The present work attempts to understand the fundamental physical phenomena of such systems through computational modeling. Simulations will be presented using both computational fluid dynamics (CFD) techniques and the direct simulation Monte Carlo (DSMC) method for argon and chlorine discharges. ICP reactors generally operate at pressures on the order of 1 to 10 mTorr. At such low pressures, rarefaction can be significant to the degree that the constitutive relations used in typical CFD techniques become invalid and a particle simulation must be employed. This work will assess the extent to which CFD can be applied and evaluate the degree to which accuracy is lost in prediction of the phenomenon of interest; i.e., etch rate. If the CFD approach is found reasonably accurate and bench-marked with DSMC and experimental results, it has the potential to serve as a design tool due to the rapid time relative to DSMC. The continuum CFD simulation solves the governing equations for plasma flow using a finite difference technique with an implicit Gauss-Seidel Line Relaxation method for time marching toward a converged solution. The equation set consists of mass conservation for each species, separate energy equations for the electrons and heavy species, and momentum equations for the gas. The sheath is modeled by imposing the Bohm velocity to the ions near the walls. The DSMC method simulates each constituent of the gas as a separate species which would be analogous in CFD to employing separate species mass, momentum, and energy equations. All particles including electrons are moved and allowed to collide with one another with the stipulation that the electrons remain tied to the ions consistent with the concept of ambipolar diffusion. The velocities of the electrons are allowed to be modified during collisions and are not confined to a Maxwellian distribution. These benefits come at a price in terms of computational time and memory. The DSMC and CFD are made as consistent as possible by using similar chemistry and power deposition models. Although the comparison of CFD and DSMC is interesting, the main goal of this work is the increased understanding of high-density plasma flowfields that can then direct improvements in both techniques. This work is unique in the level of the physical models employed in both the DSMC and CFD for high-density plasma reactor applications. For example, the electrons are simulated in the present DSMC work which has not been done before for low temperature plasma processing problems. In the CFD approach, for the first time, the charged particle transport (discharge physics) has been self-consistently coupled to the gas flow and heat transfer.

Hash, D. B.↗
NASA NTRS1972

Space shuttle orbiter reentry flow field and heating analysis

The reentry flow field and thermal environment around the straight wing shuttle orbiter vehicle were determined. Both rarefied and continuum flow fields and associated heating rates on various configurations representative of the orbiter at high angle of attack were calculated. Rarefied flow fields and heating rates were computed by the Monte Carlo direct simulation technique for altitudes above 82.3 km. Continuum inviscid flow fields were calculated by 2-D unsteady and 3-D steady finite difference/artificial viscosity methods and also by a 2-D shock layer analysis technique. Viscous flow fields and heating rates in the continuum regime were computed by a boundary layer integral matrix method for laminar flow and by an aerodynamic surface heating technique for turbulent flow. Shapes considered in the study included flat plates (representing the underside of the orbiter fuselage or the wing MAC), orbiter fuselage cross sections, orbiter wing airfoils, and 3-D orbiter configurations, all at high angle of attack (40 - 60 deg). The theoretical results showed good agreement with measured pressure and heat transfer data.

Rochelle, W. C.↗
NASA NTRS1972

Reentry heating and flow fields for Space Shuttle Orbiter at high angle of attack.

Rarefied flow fields and heating rates are calculated by a Monte Carlo direct simulation technique for several shuttle orbiter configurations at angles of attack between 40 and 60 deg. Continuum inviscid flow fields are determined by 2-D unsteady and 3-D steady finite-difference/artificial viscosity techniques used in combination with a 2-D shock layer analysis method. Continuum viscous flow fields and heating rates are computed by a boundary-layer integral matrix technique and an aerodynamic heating method.

Rochelle, W. C.↗
NASA NTRS1973

Experimental study of shock-wave reflection from a thermally accommodating wall.

Shock-tube experiments have been conducted to study the nonequilibrium gas-surface interaction which occurs when a thick shock wave in argon reflects from a coplanar, heat-conducting wall. Fast-response instrumentation was used to monitor variations in temperature and normal stress on the surface of the shock-tube end wall during and immediately following reflection of the incident shock wave. The laboratory observations are compared with computer predictions obtained by Deiwert using the direct-simulation Monte Carlo method, and excellent agreement is obtained when a suitable average thermal accommodation coefficient is chosen for the wall surface.

Hanson, R. K.↗
NASA NTRS1973

Reflection of a shock wave from a thermally accommodating wall - Molecular simulation.

Reflection of a plane shock wave from a wall has been simulated on a microscopic scale using a direct simulation Monte Carlo technique of the type developed by Bird. A monatomic gas model representing argon was used to describe the fluid medium and a simple one-parameter accommodation coefficient model was used to describe the gas-surface interaction. The influence of surface accommodation was studied parametrically by varying the accommodation coefficient from zero to one. Results are presented showing the temporal variations of flow field density, and mass, momentum, and energy fluxes to the wall during the shock wave reflection process. The energy flux was used to determine the wall temperature history. Comparisons with experiment are found to be satisfactory where data are available.

Deiwert, G. S.↗
NASA NTRS1974

Reflection of a thick planar shock wave from a coplanar surface

The reflection of a thick shock wave from an adsorbing surface has been studied for argon and neon test gases using the direct simulation Monte Carlo method and laboratory shock-tube experiments. In the simulation, collisions between gas atoms were calculated with a point-center repulsive intermolecular potential, and collisions between gas atoms and the surface were described by a simple two-parameter model which includes the effects of adsorption and thermal accommodation. Experimental data included normal stress and temperature time histories on the surface of a shock-tube and wall. These data and published data of density variations near the end wall were compared with simulation results to assess the influence of adsorption and accommodation on the flowfield and the surface and also to infer optimum values for the surface-interaction model parameters. Good quantitative agreement between simulation and laboratory data was found with this simple surface-interaction model.

Deiwert, G. S.↗
NASA NTRS1975

Analysis of a semiclassical model for rotational transition probabilities

A semiclassical model proposed by Pearson and Hansen (1974) for computing collision-induced transition probabilities in diatomic molecules is tested by the direct-simulation Monte Carlo method. Specifically, this model is described by point centers of repulsion for collision dynamics, and the resulting classical trajectories are used in conjunction with the Schroedinger equation for a rigid-rotator harmonic oscillator to compute the rotational energy transition probabilities necessary to evaluate the rotation-translation exchange phenomena. It is assumed that a single, average energy spacing exists between the initial state and possible final states for a given collision.

Deiwert, G. S.↗
NASA NTRS1978

One-dimensional outgassing problem

A predominantly numerical study, using the direct-simulation Monte Carlo method, of the flow from outgassing surfaces with plane, cylindrical, or spherical geometry is presented. The numerical results for the plane flow case are compared with existing theoretical and experimental results and also with a new formulation of the jump conditions across the Knudsen layer between the surface and the continuum outflow. This outflow is sonic for the free expansion case but subsonic in the presence of back-pressure effects. The self-scattered return flux is 19% of the outgassed flux in the sonic outflow case and increases at lower Mach numbers. Thermal accomodation and reflection of this return flux produces an outgassing cooling effect. The cylindrical and spherical geometries introduce an additional Knudsen number defined by the ratio of the mean free path in the effusing gas to the radius. The plane flow results apply when this Knudsen number is less than 0.001 and, when it is of order unity or above, the return flux is inversely proportional to it.

Tran Cong, T.↗
NASA NTRS1978

Monte Carlo solution of Boltzmann equation for a simple model of highly nonequilibrium diatomic gases - Translational rotational energy relaxation

Theoretical results pertaining to internally excited translational-rotational energy relaxation in a spatially uniform diatomic gas far removed from solid boundaries are obtained by solving the Boltzmann equation by means of the Monte Carlo direct simulation method. The analysis is based on calculations involving three different types of initial conditions: equilibrium, nonequilibrium-equipartition (i.e., equipartition is satisfied, but the distributions are perturbed), and nonequilibrium-nonequipartition (i.e., both equipartition and the distributions are perturbed). Results of monatomic-gas simulations are also included to facilitate comparisons with the coupled translational-rotational relaxation simulations, and some simulations for a normal shock-wave structure are briefly examined. The results show that: (1) single-step transitions are the significant mechanisms of intermodal energy transfer; (2) translational-rotational transitions are coupled most efficiently for low-lying states of rotationally excited molecules and least efficiently for highly rotationally excited molecules; and (3) relaxation occurs via a successive set of distributions that are not Maxwell-Boltzmann (nonlocal Maxwellian).

Yoshikawa, K. K.↗
NASA NTRS1979

Solution of Boltzmann equation for highly nonequilibrium diatomic gases rotational translational energy relaxation

The direct simulation Monte Carlo method is applied to solve the Boltzmann equation for collisions between internally excited diatomic gases in highly nonequilibrium states. The semiclassical transition probability is incorporated in the simulation for energy exchange between rotational and translational energy. The results provide details on the fundamental mechanisms of gas kinetics where analytical methods are impractical. The validity of the local Maxwellian assumption and relaxation time, rotational-translational energy transition, and a velocity analysis of the inelastic collision are discussed in detail.

Yoshikawa, K. K.↗
NASA NTRS1981

Spacecraft outgas ambient flow interaction

An investigation has been made of the extent to which outgassed or emitted molecules return to a spacecraft as a result of intermolecular collisions with ambient freestream molecules. The governing parameters are discussed and heuristic arguments are used to predict the combination of parameters that is most likely to describe the return flux ratio. This is then tested by an extensive set of numerical calculations using the direct simulation Monte Carlo method. Computations have been made for the flow past spheres and past circular cylinders with their axes normal in the stream. The numerical results lead to empirical expressions that can be used for engineering estimates in spacecraft contamination studies.

Bird, G. A.↗
NASA NTRS1982

Effects of translational nonequilibrium on vacuum plume expansions

The plume flowfield of a helium vent nozzle exhausting into a vacuum is defined by two techniques: the method of characteristics and the direct-simulation Monte Carlo method. The method of characteristics is shown to severely underpredict gas static temperatures due to the assumption of translational equilibrium inherent in the continuum formulation. Mass flow per unit solid angle is shown to be accurately predicted for this flowfield by the method of characteristics until the flow angle approaches within 10 deg of the maximum Prandtl-Meyer expansion angle. Improved treatment of the noncontinuum flow within the nozzle (near the lip) is postulated to have minor effects on the accuracy of this continuum method in comparison with translational nonequilibrium in the external flowfield. Possible treatment of translational nonequilibrium by the method of characteristics is discussed.

Guernsey, C. S.↗