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Burning solid ammonium perchlorate composite propellants surface structure observation to assess heterogeneous or subsurface reactions, using scanning electron microscope
The advancement of machine learning techniques and the heterogeneous architectures of most current supercomputers are propelling the demand for large multiscale simulations that can automatically and autonomously couple diverse components and map them to relevant resources to solve complex problems at multiple scales. Nevertheless, despite the recent progress in workflow technologies, current capabilities are limited to coupling two scales. In the first-ever demonstration of using three scales of resolution, we present a scalable and generalizable framework that couples pairs of models using machine learning and in situ feedback. We expand upon the massively parallel Multiscale Machine-Learned Modeling Infrastructure (MuMMI), a recent, award-winning workflow, and generalize the framework beyond its original design. We discuss the challenges and learnings in executing a massive multiscale simulation campaign that utilized over 600,000 node hours on Summit and achieved more than 98% GPU occupancy for more than 83% of the time. We present innovations to enable several orders of magnitude scaling, including simultaneously coordinating 24,000 jobs, and managing several TBs of new data per day and over a billion files in total. Finally, we describe the generalizability of our framework and, with an upcoming open-source release, discuss how the presented framework may be used for new applications.
During the shutdown of the space shuttle main engine, oxygen flow is shut off from the fuel preburner and helium is used to push the residual oxygen into the combustion chamber. During this process a low frequency combustion instability, or chug, occurs. This chug has resulted in damage to the engine's augmented spark igniter due to backflow of the contents of the preburner combustion chamber into the oxidizer feed system. To determine possible causes and fixes for the chug, the fuel preburner was modeled as a heterogeneous stirred tank combustion chamber, a variable mass flow rate oxidizer feed system, a constant mass flow rate fuel feed system and an exit turbine. Within the combustion chamber gases were assumed perfectly mixed. To account for liquid in the combustion chamber, a uniform droplet distribution was assumed to exist in the chamber, with mean droplet diameter determined from an empirical relation. A computer program was written to integrate the resulting differential equations. Because chamber contents were assumed perfectly mixed, the fuel preburner model erroneously predicted that combustion would not take place during shutdown. The combustion rate model was modified to assume that all liquid oxygen that vaporized instantaneously combusted with fuel. Using this combustion model, the effect of engine parameters on chamber pressure oscillations during the SSME shutdown was calculated.
The influence of condensed phase heterogeneity on the L-star instability of nonmetallized AP/PBAN propellants is explored using four propellants (with monomodal AP particle distributions having 50 per cent weight average points at 11, 39.5, 175, and 350 microns). An economical firing program is used. One-dimensional nature of the Helmholtz mode and the complex nature of the chuff mode are revealed through color movies. The stability boundary on the L-star pressure plot is found to be parabolic. Frequency correlations and many other features reveal the important role of condensed phase details in propellant combustion.
Tests were conducted to determine the causes of Apollo Reaction Control (RCS) engine failures. Stainless steel engines constructed for use in the destructive tests are described. The tests conducted during the three phase investigation are discussed. It was determined that the explosive reaction that destroys the RCS engines occurs at the time of engine ignition and is apparently due to either the detonation of the heterogeneous constituents of the rocket engine, consisting primarily of unreacted propellant droplets and vapors, and/or the detonation of explosive materials accumulated on the engine walls from previous pulses. Photographs of the effects of explosions on the simulated RCS engines are provided.
We show although it is well-established that voids profoundly influence the initiation and reaction behaviors of heterogeneous energetic materials such as polymer-bonded explosives (PBX) and propellants, there has been little study of how void location in different constituents in the microstructures of such materials affect the macroscale behavior. Here, we use three-dimensional (3D) mesoscale simulations to study how void placement within the reactive grains versus the polymer binder influences the shock-to-detonation transition (SDT) in a polymer-bonded explosive. The material studied here has a microstructure comprised of 75% PETN (pentaerythritol tetranitrate) grains and 25% HTPB (hydroxyl-terminated polybutadiene) polymer binder by volume. Porosities up to 10% in the form of spherical voids distributed in both the grains and polymer are considered. An Arrhenius reactive burn relation is used to model the chemical kinetics of the PETN grains under shock loading, thereby resolving the heterogeneous detonation behavior of the PBX. The influence of void location on the shock initiation sensitivity of the material is quantitatively ranked by comparing the predicted run distance to detonation (RDD) for each sample. The analysis includes inherent quantification of uncertainties arising from the stochastic variations in the microstructure morphologies and void distributions by using statistically equivalent microstructure sample sets (SEMSS), leading to probabilistic formulations for the RDD as a function of shock pressure. The calculations reveal that the location of voids in the composite microstructure significantly affects the RDD. Specifically, voids exclusively within the grains cause the PBX to be more sensitive (having shorter RDD) than voids in the polymer binder. Unique probabilistic relationships are derived to map the probability of observing RDD for each void location material case, allowing for prediction of initiation behavior anywhere in the shock pressure – RDD space. These findings agree with trends reported in the literature.
Many solid rocket propellants are based on a composite mixture of ammonium perchlorate (AP) oxidizer and polymeric binder fuels. In these propellants, complex three-dimensional diffusion flame structures between the AP and binder decomposition products, dependent upon the length scales of the heterogeneous mixture, drive the combustion via heat transfer back to the surface. Changing the AP crystal size changes the burn rate of such propellants. Large AP crystals are governed by the cooler AP self-deflagration flame and burn slowly, while small AP crystals are governed more by the hot diffusion flame with the binder and burn faster. This allows control of composite propellant ballistic properties via particle size variation. Previous measurements on these diffusion flames in the planar two-dimensional sandwich configuration yielded insight into controlling flame structure, but there are several drawbacks that make comparison with modeling difficult. First, the flames are two-dimensional and this makes modeling much more complex computationally than with one-dimensional problems, such as RDX self- and laser-supported deflagration. In addition, little is known about the nature, concentration, and evolution rates of the gaseous chemical species produced by the various binders as they decompose. This makes comparison with models quite difficult. Alternatively, counterflow flames provide an excellent geometric configuration within which AP/binder diffusion flames can be studied both experimentally and computationally.
The role of solid phase heterogeneity on the low-pressure L-star instability of nonmetallized AP/PBAN propellants is explored. Four particle size distributions are employed in propellants that are otherwise identical. Over one hundred test firings were conducted in the 21/2 in. diameter L-star burner. Pressure time histories in the chamber and color movies of two firings constitute the raw data. An economical firing program was used which enables the interesting range of L-star values to be covered during a single firing (at a set mean pressure), through the variations in the depleting propellant volume. Time-independent combustion, Helmholtz mode, chuff mode, and the pressure-burst phenomena are revealed as the principal signatures. Of these, the Helmholtz mode is found to be the most ordered form of instability.
A computerized mathematical model of the combustion response function of composite solid propellants was developed with particular attention to the contributions of the solid phase heterogeneity. The one-dimensional model treats the solid phase as alternating layers of ammonium perchlorate and binder, with an exothermic melt layer at the surface. Solution of the Fourier heat equation in the solid provides temperature and heat flux distributions with space and time. The problem is solved by conserving the heat flux at the surface from that produced by a suitable model of the gas phase. An approximation of the BDP flame model is utilized to represent the gas phase. By the use of several reasonable assumptions, it is found that a significant portion of the problem can be solved in closed form. A method is presented by which the model can be applied to tetramodal particle size distributions. A computerized steady-state version of the model was completed, which served to validate the various approximations and lay a foundation for the combustion response modeling. The combustion response modeling was completed in a form which does not require an iterative solution, and some preliminary results were acquired.
Damage in the microstructures of energetic materials (EMs), such as propellants and plastic bonded explosives (PBXs), can significantly alter their response to external loads. Both sensitization and desensitization can occur, causing concerns with safety and performance in the field; predictive models that connect damage and the sensitivity of EMs can enable design and provide confidence in their robustness and reliability. However, modeling of damage evolution is challenging for real microstructures of EMs; samples of damaged EMs are difficult to obtain, thereby hindering experiments and direct numerical simulations to determine the sensitivity of EMs at various stages of damage. Here, we develop an approach to generate synthetic, i.e., in silico produced, damaged microstructures for use in simulations to connect damage levels to sensitivity. The development of the present workflow to generate and impose varying levels of damage in microstructures, known as HEDS (Heterogeneous Energetic Material Damage Simulator), begins with a small set of images of damaged PBXs and combines a collection of deep neural network techniques to generate microstructures with varying levels of damage. By making the synthetic microstructures conform closely to those observed in available real, imaged microstructures, we develop an ensemble of damaged microstructures that can be used for in silico shock experiments. HEDS develops these microstructure ensembles as level set fields, which are directly employed in a sharp interface Eulerian hydrocode where shock simulations are performed to quantify the energy release rate from hotspot fields generated in the microstructure. These capabilities can be useful for the analysis and assessment of changes in the sensitivity of EMs and to design formulations that are less susceptible to damage-induced changes in sensitivity and performance.
Spontaneous ignition temperature, ignition temperature, and transition temperature for metal-oxidizing gas system models of solid propellant rocket engine combustion processes
The thermal stability of perchlorate composite propellants was studied at 135 and 170 C. The experimental efforts were concentrated on determining the importance of heterogeneous oxidizer-fuel reactions in the thermal degradation process. The experimental approach used to elucidate the mechanisms by which the oxidizer fuel composites thermally degrade was divided into two parts: (1) keeping the fuel constant and varying the nature of the oxidizers, and (2) holding the oxidizer constant and varying the fuel components. The fuel component primarily utilized in the first phase was polyethylene. Oxidizers included KClO4, KClO3, NH4ClO4 and NH4ClO4 doped with materials such as chlorate, phosphate and arsenate. In the second phase the oxidizer used was primarily NH4ClO4 while the fuels included saturated and unsaturated polybutadiene prepolymers and a series of bonding agents. Techniques employed in the current study include thermogravimetric measurements, differential thermal analysis, infrared, mass spectrometry, electron microscopy, and appropriate wet chemical analysis.
With recent increased industry and government interest in rocket grade hydrogen peroxide as a viable propellant, significant effort has been expended to improve on earlier developments. This effort has been predominately centered in improving heterogeneous. typically catalyst beds; and homogeneous catalysts, which are typically solutions of catalytic substances. Heterogeneous catalyst beds have traditionally consisted of compressed wire screens plated with a catalytic substance, usually silver, and were used m many RCS applications (X-1, Mercury, and Centaur for example). Aerojet has devised a heterogeneous catalyst design that is monolithic (single piece), extremely compact, and has pressure drops equal to or less than traditional screen beds. The design consists of a bonded stack of very thin, photoetched metal plates, silver coated. This design leads to a high surface area per unit volume and precise flow area, resulting in high, stable, and repeatable performance. Very high throughputs have been demonstrated with 90% hydrogen peroxide. (0.60 lbm/s/sq in at 1775-175 psia) with no flooding of the catalyst bed. Bed life of over 900 seconds has also been demonstrated at throughputs of 0.60 lbm/s/sq in across varying chamber pressures. The monolithic design also exhibits good starting performance, short break-in periods, and will easily scale to various sizes.
Abstract The widely used susceptible-infected-recovered (S-I-R) epidemic model assumes a uniform, well-mixed population, and incorporation of spatial heterogeneities remains a major challenge. Understanding failures of the mixing assumption is important for designing effective disease mitigation approaches. We combine a run-and-tumble self-propelled active matter system with an S-I-R model to capture the effects of spatial disorder. Working in the motility-induced phase separation regime both with and without quenched disorder, we find two epidemic regimes. For low transmissibility, quenched disorder lowers the frequency of epidemics and increases their average duration. For high transmissibility, the epidemic spreads as a front and the epidemic curves are less sensitive to quenched disorder; however, within this regime it is possible for quenched disorder to enhance the contagion by creating regions of higher particle densities. We discuss how this system could be realized using artificial swimmers with mobile optical traps operated on a feedback loop.
Heterogeneous detonations, discussing polydisperse and monodisperse spray detonations and liquid fuel film shock-induced combustion
Image-processing microdensitometer/Fourier analyzer yields statistics of subcomponent distribution. Nondestructive method for studying structure heterogeneous materials uses energy-dispersive X-ray analysis in scanning electron microscope. Scanning microdensitometer/Fourier analyzer (SMFA) is applied to SEM images to obtain statistics about sample structure. Method originally developed for studying effect on combustion of fine structure of composite solid propellants.
Heterogeneous detonations, discussing polydisperse and monodisperse spray detonations and liquid fuel film shock-induced combustion
Heat transfer problems of a heterogeneous gaseous core nuclear rocket were studied. The reactor core consists of 1.5-m long hexagonal fuel assemblies filled with pressurized uranium tetrafluoride (UF4) gas. The fuel gas temperature ranges from 3500 to 7000 K at a nominal operating condition of 40 atm. Each fuel assembly has seven coolant tubes, through which hydrogen propellant flows. The propellant temperature is not constrained by the fuel temperature but by the maximum temperature of the graphite coolant tube. For a core achieving a fission power density of 1000 MW/cu m, the propellant core exit temperature can be as high as 3200 K. The physical size of a 1250 MW gaseous core nuclear rocket is comparable with that of a NERVA-type solid core nuclear rocket. The engine can deliver a specific impulse of 1020 seconds and a thrust of 330 kN.