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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

One-Dimensional Modeling Methodology for Shock Tubes: Application to the EAST Facility

In this work, a one-dimensional methodology for simulating shock tubes is developed. The model accounts for the viscous interactions of the shock with the shock tube wall by adding an area change source term in the 1-D conservation equations corresponding to the boundary layer growth. This source term corresponds to the mass and energy going into the boundary layer. The boundary layer growth is computed using a simple model with a scaling factor. This scale factor is used to tailor a solution to match the deceleration profile of a shock tube test. In doing so, not only will the source term take into account boundary layer losses, it will also cover any effect due to radiative cooling loses from the gas. For this study, the Electric Arc Shock Tube(EAST) facility at NASA Ames Research Center is modeled for Earth reentry conditions. The purpose of this paper is to investigate if anomalies identified for certain conditions in the EAST data are due to shock deceleration. These anomalies include measuring electron number density above equilibrium predictions and observing that radiance profiles can continually increase behind the shock, never reach steady state, for certain shots (typically those less than 10 km/s). An eleven species air mixture is chosen to study the chemistry of the flow. Comparisons of the simulations to the experimental results are presented. Good agreement with the shock deceleration profiles was achieved by tuning in the boundary layer scale factor. The temperature as well as electron number density increases behind the shock, as has also been observed in the experiments. Finally, radiance comparisons between results from NEQAIR and experiments also show good agreement for some shots, but significant discrepancies are still observed for others.

Sharma, Maitreyee↗
NASA NTRS1971

Solutions for Reacting and Nonreacting Viscous Shock Layers with Multicomponent Diffusion and Mass Injection

Numerical solutions are presented for the viscous shocklayer equations where the chemistry is treated as being either frozen, equilibrium, or nonequilibrium. Also the effects of the diffusion model, surface catalyticity, and mass injection on surface transport and flow parameters are considered. The equilibrium calculations for air species using multicomponent: diffusion provide solutions previously unavailable. The viscous shock-layer equations are solved by using an implicit finite-difference scheme. The flow is treated as a mixture of inert and thermally perfect species. Also the flow is assumed to be in vibrational equilibrium. All calculations are for a 45 deg hyperboloid. The flight conditions are those for various altitudes and velocities in the earth's atmosphere. Data are presented showing the effects of the chemical models; diffusion models; surface catalyticity; and mass injection of air, water, and ablation products on heat transfer; skin friction; shock stand-off distance; wall pressure distribution; and tangential velocity, temperature, and species profiles.

Moss, J. N.↗
NASA NTRS1991

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields, volume 3

The computer programs developed to calculate the shock wave precursor and the method of using them are described. This method calculated the precursor flow field in a nitrogen gas including the effects of emission and absorption of radiation on the energy and composition of gas. The radiative transfer is calculated including the effects of absorption and emission through the line as well as the continuum process in the shock layer and through the continuum processes only in the precursor. The effects of local thermodynamic nonequilibrium in the shock layer and precursor regions are also included in the radiative transfer calculations. Three computer programs utilized by this computational scheme to calculate the precursor flow field solution for a given shock layer flow field are discussed.

Carlson, Leland A.↗
NASA NTRS2016

Comparison of Quantum Mechanical and Empirical Potential Energy Surfaces and Computed Rate Coefficients for N2 Dissociation

Comparisons are made between potential energy surfaces (PES) for N2 + N and N2 + N2 collisions and between rate coefficients for N2 dissociation that were computed using the quasiclassical trajectory method (QCT) on these PESs. For N2 + N we compare the Laganas empirical LEPS surface with one from NASA Ames Research Center based on ab initio quantum chemistry calculations. For N2 + N2 we compare two ab initio PESs (from NASA Ames and from the University of Minnesota). These use different methods for computing the ground state electronic energy for N4, but give similar results. Thermal N2 dissociation rate coefficients, for the 10,000K-30,000K temperature range, have been computed using each PES and the results are in excellent agreement. Quasi-stationary state (QSS) rate coefficients using both PESs have been computed at these temperatures using the Direct Molecular Simulation of Schwartentruber and coworkers. The QSS rate coefficients are up to a factor of 5 lower than the thermal ones and the thermal and QSS values bracket the results of shock-tube experiments. We conclude that the combination of ab initio quantum chemistry PESs and QCT calculations provides an attractive approach for the determination of accurate high-temperature rate coefficients for use in aerothermodynamics modeling.

quasiclassical trajectory method↗
NASA NTRSDate not supplied

Sensitivity of Simulated Radiative Emission from Nitrogen Flows to Chemical Parameters

Numerical models of hypersonic flows rely on chemistry data inferred from experiments and quantum calculations. Experiments from NASA's Electric Arc Shock Tube (EAST) measure the spectral emission of strong shocks in pure nitrogen flows. These spectral profiles are only approximately captured by numerical simulations. To address these discrepancies, one wishes to calibrate some of the chemical parameters to better match experiment. Because there are hundreds of parameters in the numerical model, a sensitivity analysis was carried out on the entire chemistry database to determine which parameters are most important to analyze in the future. In order to perform this work it was necessary to generate a consistent chemical database that interfaced with both the CFD and line-by-line radiation solver. Using Monte Carlo methods, the total Sobol index was calculated for important parameters. Twenty parameters were identified as important across the nitrogen system. However, it was noted that in some spectral regions, the parametric uncertainty was unable to bound EAST measurements. Further improvements could be made by increasing the parameter uncertainties or addressing other sources of modeling error.

Kaelan B Hansson↗
NASA NTRSDate not supplied

Sensitivity of Simulated Radiative Emission from Nitrogen Flows to Chemical Parameters

Numerical models of hypersonic flows rely on chemistry data inferred from experiments and quantum calculations. Experiments from NASA's Electric Arc Shock Tube (EAST) measure the spectral emission of strong shocks in pure nitrogen flows. These spectral profiles are only approximately captured by numerical simulations. To address these discrepancies, one wishes to calibrate some of the chemical parameters to better match experiment. Because there are hundreds of parameters in the numerical model, a sensitivity analysis was carried out on the entire chemistry database to determine which parameters are most important to analyze in the future. In order to perform this work it was necessary to generate a consistent chemical database that interfaced with both the CFD and line-by-line radiation solver. Using Monte Carlo methods, the total Sobol index was calculated for important parameters. Twenty parameters were identified as important across the nitrogen system. However, it was noted that in some spectral regions, the parametric uncertainty was unable to bound EAST measurements. Further improvements could be made by increasing the parameter uncertainties or addressing other sources of modeling error.

Kaelan Hansson↗
NASA NTRS1980

Preliminary thermal analysis for Saturn entry

A preliminary thermal analysis based on recently defined Saturn entry conditions has been conducted. The study, using viscous-shock-layer and engineering codes employed for Project Galileo, investigated nonequilibrium chemistry effects on the Saturn thermal environment, defined the primary heat-transfer mode for heatshield design, delineated some problem areas for future thermal studies, and validated BIRCHES (Blunt Body Inviscid Radiative and Convective Heating Engineering Solutions) for parametric or design studies. The effect of nonequilibrium chemistry appears to significantly influence only the radiative fluxes with effects localized to the stagnation region. However, the heat-transfer mode pertinent to the overall heat-shield design is convection. The convective results of BIRCHES and a detailed code are in good agreement. The resulting mass-loss rates for the currently prescribed nominal Saturn entry conditions are small when compared with the values for nominal Jupiter entry conditions. With coupled carbon-phenolic ablation injection, the convective heating rates are reduced substantially while the radiative heating rates are increased when compared with the corresponding no-injection results.

Zoby, E. V.↗
NASA NTRS2023

Assessment of the Fluid Dynamics Boundary Condition in Ablating or Blowing Flows

Improved models of ablative thermal protection systems have enabled the treatment of materials and fluid behavior in a coupled manner. This paper reports a new approach to modeling the interface between fluid and material, with attention to the conservation of species mass flux and energy on the fluid side of the interface. The general equation is presented and is shown to recover the traditional uncoupled fluid/materials response interface. Including the chemical reaction terms on the CFD side of the interface makes the heat flux exchange independent of the thermodynamic reference state and, therefore, a measurable quantity. Doing so allows the material response solver to take as input the surface heat flux rather than a film coefficient. Removing the film coefficient approximation enables more direct solution of vehicle thermal response but requires consistency in the wall state. The mixing of the shock layer and pyrolysis gas is then computed with finite rate chemistry within the fluid solver. The boundary conditions described have been implemented in the DPLR v4.05.1 code. Char removal is captured using finite rate chemistry in DPLR’s gas surface interaction module. Aspects of coupling these solutions to material response are discussed.

Ablation↗
NASA NTRS2023

Assessment of the Fluid Dynamics Boundary Condition in Ablating or Blowing Flows

Improved models of ablative thermal protection systems have enabled the treatment of materials and fluid behavior in a coupled manner. This paper reports a new approach to modeling the interface between fluid and material, with attention to the conservation of species mass flux and energy on the fluid side of the interface. The general equation is presented and is shown to recover the traditional uncoupled fluid/materials response interface. Including the chemical reaction terms on the CFD side of the interface makes the heat flux exchange independent of the thermodynamic reference state and, therefore, a measurable quantity. Doing so allows the material response solver to take as input the surface heat flux rather than a film coefficient. Removing the film coefficient approximation enables more direct solution of vehicle thermal response but requires consistency in the wall state. The mixing of the shock layer and pyrolysis gas is then computed with finite rate chemistry within the fluid solver. The boundary conditions described have been implemented in the DPLR v4.05.1 code. Char removal is captured using finite rate chemistry in DPLR’s gas surface interaction module. Aspects of coupling these solutions to material response are discussed.

Ablation↗
DOE OSTI2021

All-Atom Simulation of 3D Hot Spot Formation in Shocked TATB Explosive

TATB is an insensitive high explosive (IHE) critical to the stockpile that is challenging to model at the continuum scale. Advanced detonation models in the Cheetah high explosive chemistry code require validation though subscale simulations. High explosive initiation is determined by micron-scale physics of hot spots formed a shock-collapsed pores. Pore sizes between 100 nm and 1 μm are believed to be the most important for determining the shock sensitivity of TATB. This range of pore sizes is difficult to access at the atomic scale through allatom molecular dynamics (MD) simulations, even with Sierra-class computers. Quasi-2D simulations are widely used and allow much larger pore sizes (up to 400 nm) to be studied, but the applicability of 2D simulations to the actual 3D pore response is not understood. Resolving these uncertainties through “full physics” MD modeling is key for generalizing, parameterizing, and validating the kinds of continuum models used to inform design, safety, and performance. This work was a continuation of FY20 efforts pushing simulations to full 3D with the largest-ever all-atom simulations of an explosive. These were the first all-atom full-3D simulations of large hot spots thought to govern explosive detonation and required over a billion atoms. Simulations were performed using LAMMPS, an open SNL science code. MD explosive models present unique challenges, even for established codes such as LAMMPS. Their model forms are more complex than typical models for metals, while simulating high temperature-pressure conditions is demanding and increases computational cost. Scaling problems in GPU-enabled MD algorithms initially limited simulations to <100 million atoms but were resolved through collaboration with SNL. An overall 24x speedup was obtained relative to CPU machines. Specialized analysis of these simulations required a bottom-up refactoring and algorithm parallelization of in-house codes and application of computer vision algorithms to extract meaningful information.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Dynamics of the Impacts

The SL9 impacts are best known by their plumes, several of which were imaged towering 3000 km above Jupiter's limb. The heat released when they fen back on the atmosphere produced the famous infrared main events. The reentry shock was observed directly in CO emission and indirectly through thermally glowing dust. The relatively low color temperature of the latter implies that most of the energy released on reentry was radiated. If so, the R impact released some 3 x 10(exp 26) ergs, and the larger L, K, and G impacts as much as 3 x 10(exp 27) ergs. These estimates agree well with impact energies deduced from tidal disruption computations. The duration of the infrared events measures time aloft and hence provides a second measure of plume height. These indicate that plume height was only weakly dependent on impact energy. Evidently all the plumes were launched at roughly 10-13 km/s. Using a semi-analytic model for the deceleration, disintegration, and destruction of intruding bodies by an ever-vigilant atmosphere, we find that similar plume heights is a direct consequence of smaller impactors exploding at higher altitudes, in such a way that the different explosions were geometrically similar. We then compare the predictions of our model to the Venerian cratering record, which provides a good statistical test of impact deceleration by a thick atmosphere. Chemistry should have provided an independent measure of explosion altitude: abundant shock-generated CS, CS2 and HCN indicates a source in dry jovian air, above the putative water clouds. However, the Galileo Probe results seem to imply that we should expect no more. Observed water and S2 are consistent with a somewhat oxidized gas (presumably the comet itself), but the absence of SO2 and CO2 shows that conditions were neither too oxidizing nor the shocks too hot.

Zahnle, Kevin↗
NASA NTRS1984

Problems of rate chemistry in the flight regimes of aeroassisted orbital transfer vehicles

The dissociating and ionizing nonequilibrium flows behind a normal shock wave are calculated for the density and vehicle regimes appropriate for aeroassisted orbital transfer vehicles; the departure of vibrational and electron temperatures from the gas temperature as well as viscous transport phenomena are accounted for. From the thermodynamic properties so determined, radiative power emission is calculated using an existing code. The resulting radiation characteristics are compared with the available experimental data. Chemical parameters are varied to investigate their effect on the radiation characteristics. It is concluded that the current knowledge of rate chemistry leads to a factor-of-4 uncertainty in nonequilibrium radiation intensities. The chemical parameters that must be studied to improve the accuracy are identified.

Park, C.↗
NASA NTRS1985

Problems of Rate Chemistry in the Flight Regimes of Aeroassisted Orbital Transfer Vehicles

The dissociating and ionizing nonequilibrium flows behind a normal shock wave are calculated for the density and vehicle regimes appropriate for aeroassisted orbital transfer vehicles; the departure of vibrational and electron temperatures from the gas temperature as well as viscous transport phenomena are accounted for. From the thermodynamic properties so determined, radiative power emission is calculated using an existing code. The resulting radiation characteristics are compared with the available experimental data. Chemical parameters are varied to Investigate their effect on the radiation characteristics. It is concluded that the current knowledge of rate chemistry leads to a factor-of-4 uncertainty In nonequilibrium radiation intensities. The chemical parameters that must be studied to Improve the accuracy are identified.

Park, Chul↗
DOE OSTI2020

Reactions of Propyl Radicals: A Shock Tube - VUV Photoionization Mass Spectrometry Study

The pyrolytic reactions of n-propyl and i-propyl radicals and their precursors have been investigated at elevated temperatures and pressures (600 – 900 K and 5 – 8 bar). The studies were performed in a miniature high repetition rate shock tube with synchrotron vacuum ultraviolet photoionization mass spectrometry yielding comprehensive datasets of temporal and photoionization energy dependencies of reagents and products. The propyl radicals were generated by pyrolysis of alkyl nitrites. In addition to the main decomposition path, NO elimination, the mass spectra allowed an alternative minor path via HNO elimination to be identified and quantified. For the n-propyl precursor the HNO elimination route accounted for 9% of the alkyl nitrite while for the i-propyl precursor it was 2.5%. These values are in good agreement with a recent study on i-butyl radicals in the same apparatus at similar conditions. The ratio of disproportionation/recombination was obtained for n- propyl from the relative concentrations of n-hexane and propene and for i-propyl from 2,3-dimethyl butane and propene. For n-propyl the ratio is 0.3 and 1.2 for i-propyl, both are independent of temperature and pressure over the experimental range. The disproportionation/recombination ratios are about a factor of 2 higher than prior evaluations that are based mainly on room temperature data. The experimental results are some of the first from the apparatus used and comments are made about the technique, challenges encountered, and suggestions for future developments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Numerical Analysis of the Trailblazer Inlet Flowfield for Hypersonic Mach Numbers

A study of the Trailblazer vehicle inlet was conducted using the Global Air Sampling Program (GASP) code for flight Mach numbers ranging from 4-12. Both perfect gas and finite rate chemical analysis were performed with the intention of making detailed comparisons between the two results. Inlet performance was assessed using total pressure recovery and kinetic energy efficiency. These assessments were based upon a one-dimensional stream-thrust-average of the axisymmetric flowfield. Flow visualization utilized to examine the detailed shock structures internal to this mixed-compression inlet. Kinetic energy efficiency appeared to be the least sensitive to differences between the perfect gas and finite rate chemistry results. Total pressure recovery appeared to be the most sensitive discriminator between the perfect gas and finite rate chemistry results for flight Mach numbers above Mach 6. Adiabatic wall temperature was consistently overpredicted by the perfect gas model for flight Mach numbers above Mach 4. The predicted shock structures were noticeably different for Mach numbers from 6-12. At Mach 4, the perfect gas and finite rate chemistry models collapse to the same result.

Steffen, C. J., Jr.↗
DOE OSTI2022

Frhodo: A program for simulating chemical kinetic measurements and optimizing kinetic mechanisms

Chemical kinetic simulations are frequently used to extract kinetic and mechanistic information from experimental data by fitting simulations to the data. For simple systems of consecutive single channel reactions this is a relatively straightforward task. However, as the complexity of the system increases and particularly for systems involving competitive multi-channel reactions manually optimizing a mechanism to obtain the best fits to a range of experimental data quickly becomes a time-intensive and challenging process, especially when rate coefficients have pressure and temperature dependencies. There is considerable potential for exploiting automated optimization methods to rapidly screen reaction mechanisms and optimize the fit by adjusting rate coefficients within well-defined constraints. A new chemical kinetics simulation program, Frhodo, has been developed for this purpose. The program allows either manual simulation of individual experiments or fully automated optimization against a range of experimental data by adjusting user selected reactions within user defined constraints. Frhodo incorporates machine learning-based optimization routines that work by either minimizing standardized residuals or through Bayesian parameter estimation. Frhodo's optimization capabilities are demonstrated by reexamining two previously studied systems of relevance to combustion. Dissociation of diacetyl followed by recombination of methyl radicals is an example of a sequence of single channel, consecutive reactions. Pyrolysis of 2-methyl furan exemplifies multi-channel, unimolecular reactions that are often encountered and have temperature and pressure dependencies in the rate coefficients of the channels and branching ratios between them. For both systems the optimization routines resulted in solutions similar to the original studies. Finally, comments are made on the strengths and limitations of the approach.

0D simulation↗
NASA NTRS1991

Abundance and chemistry of interstellar HOCO(+)

Column densities of 10 to the 15th/sq cm toward the Galactic center and not more than 10 to the 12th/sq cm for cold dark clouds are derived from observations using an LVG model, and the chemical implications are discussed. The HOCO(+) 4(04)-3(03) line toward Sgr A is mapped. The fractional abundance of HOCO(+) in the Galactic center region was found to be three orders of magnitude larger than predicted by quiescent ion-molecule chemistry and an order of magnitude larger than predicted by an MHD shock model. It is suggested that the possibly high CO2 abundance, and consequently the observed HOCO(+) abundance in the Galactic center, may result from UV photolysis of grain mantles.

Minh, Y. C.↗
NASA NTRS2014

Calculation of State Specific Rate Coefficients for Non-Equilibrium Hypersonics Applications: from H(Psi) = E(Psi) to k(T) = A *exp(-E(sub a)/RT)

Development of High-Fidelity Physics-Based Models to describe hypersonic flight through the atmospheres of Earth and Mars is underway at NASA Ames Research Center. The goal is to construct chemistry models of the collisional and radiative processes that occur in the bow shock and boundary layers of spacecraft during atmospheric entry that are free of empiricism. In this talk I will discuss our philosophy and describe some of our progress. Topics to be covered include thermochemistry, internal energy relaxation, collisional dissociation and radiative emission and absorption. For this work we start by solving the Schrodinger equation to obtain accurate interaction potentials and radiative properties. Then we invoke classical mechanics to compute state-specific heavy particle collision cross sections and reaction rate coefficients. Finally, phenomenological rate coefficients and relaxation times are determined from master equation solutions.

aerothermodynamics↗