Implementation of the CREST reactive burn model in CTH - six years later
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Kittell, David E.↗
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Results for “burn model”
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Shock initiation of the HMX-based explosive PBX 9012: Experiments, uncertainty analysis, and unreacted equation-of-state
In this study, shock initiation experiments have been carried out on the polymer-bonded explosive PBX 9012 [nominally 90% octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazine (HMX), 10% vinylidene–hexafluoropropylene copolymer (Viton A) by weight] in order to provide calibration data for the explosive’s unreacted equation-of-state (EOS) and shock-to-detonation transition for reactive burn rate calibration. The input pressures covered the range of 1.86–4.43 GPa. This provided run-to-detonation depths ranging from > 22.3 mm for the lowest pressure shot to 4.91 mm at the highest pressure. The relative shock sensitivity of PBX 9012 is compared to other HMX-explosives in terms of the Pop-plot, showing that the studied explosive is more sensitive than other similar HMX-based counterparts (with notable exceptions). The uncertainty in the shock velocity determinations from the shock tracker measurements are also investigated, yielding new uncertainty measures in the generated Hugoniot data and run-to-detonation coordinates. Finally, the unreacted equation-of-state is determined using a linear U s – u p Mie–Grüneisen relation and the Davis reactants EOS analytical form, the latter being more suited for reactive burn modeling.
36 MATERIALS SCIENCE↗
Topological Relationship-Based Flow Direction Modeling: Stream Burning and Depression Filling
Flow direction modeling consists of (a) an accurate representation of the river network and (b) digital elevation model (DEM) processing to preserve characteristics with hydrological significance. In part 1 of our study, we presented a mesh-independent approach to representing river networks on different types of meshes. This follow-up part 2 study presents a novel DEM processing approach for flow direction modeling. This approach consists of (a) a topological relationship-based hybrid breaching-filling method to conduct stream burning for the river network and (b) a modified depression removal method for rivers and hillslopes. Our methods reduce modifications to surface elevations and provide a robust two-step procedure to remove local depressions in DEM. They are mesh-independent and can be applied to both structured and unstructured meshes. We applied our new methods with different model configurations to the Susquehanna River Basin. The results show that topological relationship-based stream burning, and depression-filling methods can reproduce the correct river networks, providing high-quality flow direction and other characteristics for hydrologic and Earth system models.
54 ENVIRONMENTAL SCIENCES↗
Numerical simulations of the Los Alamos gapstick experiment
The gapstick is a high explosive (HE) sensitivity test recently developed at Los Alamos. The experiment design was motivated by the traditional gap test and consists of a series of HE and inert pellets in a rate stick configuration. The inert pellets are made increasingly longer so that eventually the attenuated shock is unable to initiate the next HE pellet. While the gapstick is a mechanically simple experiment it poses several challenges for numerical simulation. In particular, accurately modeling the HE initiation and detonation phenomena requires a reactive burn model with sufficient mesh resolution to capture the reaction scales. In this work, the Scaled Uniform Reactive Front (SURF) and Arrhenius Wescott-Stewart-Davis (AWSD) burn models are used for simulations of a PBX 9501 (95 wt% HMX, 5% binder) gapstick. Furthermore, the material model for the inert pellet material, Polyvinylidene Fluoride (PVDF), has a direct influence on the shock propagation and a new equation of state (EOS) calibration for PVDF is developed using available Hugoniot data. Despite some challenges, the simulations are able to reasonably predict shock transit velocities and detonation failure in the gapstick.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Experimental observations of shock-wave-induced bubble collapse and hot-spot formation in nitromethane liquid explosive
We studied the collapse of individual helium gas bubbles in the homogeneous explosive nitromethane (NM) to investigate effects of hot-spot formation on the detonation process. A bubble was injected into a NM sample, and a shock wave from an explosive detonator compressed the bubble, creating a localized hot spot. We measured shock and detonation wave speeds with optical velocimetry, and we used a high-speed camera to image the shock propagation and the pre- and post-bubble collapse processes. An infrared camera image showed the residual radiance temperature distribution after the bubble collapse, and an optical fiber pyrometer measured the time-resolved thermal radiance. We measured the optical spectra of light emitted from detonating NM without a bubble and from a collapsing bubble in shocked, undetonated NM. We estimated temperatures of the detonation fronts and of the hot spots formed by bubble collapse. To study the incipient detonation process, we performed all bubble collapse experiments at pressures below the threshold for creating a sustained detonation. Where the bubble collapsed, we observed an opaque, thermally emissive region believed to be chemical reaction products. Chemical reactions in NM can be produced with lower shock pressures (~1 GPa) when a helium bubble is present than without a bubble (~10 GPa). We used hydrodynamic modeling to predict shock wave propagation, extent of chemical reaction, and subsequent temperature rise from the collapsing bubble. Simulations using a temperature-dependent Arrhenius burn model gave much better results than reactive burn models that depend only on pressure and density.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Chemical insights into ethyl acetate flames from experiment and kinetic modeling: Laminar burning velocity, speciation and NO$_x$ emission
Oxygenated fuels, such as alcohols, ethers, and esters, are promising alternatives to conventional fuels. These fuels can help reduce detrimental emissions like carbon monoxide and unburned hydrocarbons and enhance octane ratings. Among these oxygenates, ethyl acetate (EA), a small alkyl ester sourced from biomass, emerges as a clean, promising energy carrier. It serves as a surrogate fuel to facilitate investigations into the combustion behaviours of biodiesel. Despite its importance, the literature knowledge of EA combustion characteristics is limited. Therefore, this study aims to broaden the knowledge of the combustion behaviour of this type of oxygenated fuel compound. In this study, we measured the laminar burning velocities of EA by employing a heat flux burner and a closed combustion vessel over the equivalence ratios of 0.7 – 1.7, pressures of 1 – 10 bar and temperatures ranging from 353 – 423 K. Further, we also measured the NOx emissions in exhaust gas of the premixed flames fueled by EA/air for the first time over the equivalence ratio of 0.8 – 1.2. Additionally, we employed a non-premixed counterflow flame setup for extensive characterisation of species and their concentration under diverse conditions encompassing various strain rates and oxygen concentrations. Finally, we utilized these newly measured data to construct and validate a detailed kinetic model developed as part of this work. The newly developed model will help characterize the combustion properties of EA.
30 DIRECT ENERGY CONVERSION↗
Effect of a collapsing gas bubble on the shock-to-detonation transition in liquid nitromethane
We studied the shock-induced collapse of butane gas bubbles in the homogeneous explosive nitromethane (NM) to investigate the effects of hot spot formation on the detonation process. A butane bubble was injected into a sample of NM, and a shock wave from a flat plate impactor compressed the bubble, creating a localized hot spot. We measured shock and detonation wave speeds with optical velocimetry, and we used a high-speed camera to image the shock propagation and bubble collapse processes. A multiband optical fiber pyrometer measured the time-resolved thermal radiance, and we used the results and emissivity values extracted from spectral fits to estimate temperatures. We measured the characteristics of the shock-to-detonation transition in NM with and without a bubble. All experiments were performed at shock pressures near 8 GPa, where neat NM can detonate. A single bubble in this system was shown to sensitize NM, leading to a reduced run-to-detonation time. We used hydrodynamic modeling to predict shock wave propagation, the extent of chemical reaction, and subsequent temperature rise from the collapsing bubble. We used a temperature-dependent Arrhenius burn model for simulations, and it yielded much better results than reactive burn models that depend only on pressure and density.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
An Eulerian multimaterial framework for simulating high-explosive aquarium tests
Aquarium tests of cylindrical high-explosive charges provide optical data of the detonation front velocity and shape, propagation of the shock wave in the surrounding water, and expansion rates of the detonation products behind the front. Data from aquarium experiments is often used for calibration of reactive burn models based on phenomenological equations of state (EOS) and reaction rate laws. This paper presents a multimaterial numerical modeling framework to solve the 2D axisymmetric reactive Euler equations for high-explosive aquarium tests, in particular for ammonium nitrate - fuel oil (ANFO) explosives. An extension of the Ghost Fluid Method (GFM) is used to handle the dynamic material interfaces for the ANFO explosion products, the charge-confining material (polymethyl methacrylate PMMA), and the surrounding water. This study analyzes the sensitivity of calculations (both computational efficiency and numerical accuracy) to different algorithms for the material interface models including the original GFM versus Riemann solver-based strategies. A novel method for defining the left and right states in the interfacial Riemann problem eliminates the need for sorting or nodal interpolation during the projection along the material interface. Numerical tests indicate that populating the interface node values using the Riemann solution mitigate the overheating error observed in steady-state calculations. Solution convergence and computational efficiency are explored as a function of the spatial and temporal order of the schemes. Results from the computational model with analytical equations of state and fitted reaction rate parameters show very good quantitative agreement with experimentally observed detonation front velocity, reaction products expansion, and shock wave propagation in the surrounding water for a cylindrical ANFO charge encased in PMMA. Finally, the proposed modeling framework, in conjunction with experimental tests, provides a reliable tool to assess equations of state and reaction rate expressions for reactive burn models of confined high explosives.
42 ENGINEERING↗
Effect of Heterogeneities on the Reaction-zone of a Propagating Detonation Wave
Reactive burn models for propagating detonation waves in an explosive are based on the ZND (Zel'dovich-Von Neumann-Doring) theory. A key property of the ZND theory, which leads to self-sustaining detonation waves, is a sonic point relative to the front in the reaction zone. Moreover, burn models assume the explosive is a homogeneous material. This assumption is used for plastic-bonded explosives, even though they are heterogeneous materials. The heterogeneities are accounted for only with an empirical burn rate. Furthermore, the reaction-zone width can be less than the length scale of heterogeneities. This raises the question of the effect of heterogeneities on the reaction zone. In particular, whether the reaction zone can be steady and have a well defined sonic point. To examine this question we focus on PBX 9501 since there is data on the grain-binder heterogeneities and on the reaction-zone velocity time history of a steady planar detonation wave. Using pseudo-mesoscale 1-D simulations, we examine the effect of a detonation wave transversing explosive and binder segments of random length. The simulations show that the reaction zone is quasi-steady with only short wavelength small amplitude variations in the detonation wave pressure and speed. The main effect of the heterogeneities is to introduce noise in the pressure and velocity fields that propagates into the Taylor wave behind the detonation. This is consistent with the scatter in the reaction-zone measurements for PBX 9501.
42 ENGINEERING↗
Experimental and modelling study of the effect of pre-shock duration on the double shock initiation response of PBX 9501
Here, a series of double shock initiation gas-gun experiments have been performed on PBX 9501 (95% weight HMX, 5% binder) in which the input conditions were nominally the same, but the time delay between the two shocks was explicitly varied. The impact conditions generated pre- and main shock pressures of 2.9 and 6.2 GPa respectively, with time delays between them ranging from 0.56 to 1.10 µs. This resulted in different levels of reaction behind the pre-shock prior to the main shock traversing the explosive samples, with the growth of reaction monitored using embedded particle velocity and shock tracker gauges. Simulated results from three reactive burn models (CREST, AWSD and SURF) are compared with the measured data to assess their ability to predict the response of PBX 9501 under such double shock conditions. The described experiments add to the body of evidence to help improve our understanding of the double shock initiation response of explosives, and the data obtained provide an excellent test for reactive burn models.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Results from single-shock Marble experiments studying thermonuclear burn in the presence of heterogeneous mix on the National Ignition Facility
The Marble campaign on the National Ignition Facility investigates the effect of heterogeneous mix on thermonuclear burn for comparison to a probability distribution function (PDF) burn model. Marble utilizes plastic capsules filled with deuterated plastic foam and a fill gas containing tritium. As the capsules implode, the deuterium in the foam mixes with the tritium gas, and DT neutrons are produced as the shocks compress and heat the mixture. The yield of DT neutrons is dependent on the uniformity of the mix, with more heterogeneous mix producing fewer neutrons. In Marble, the heterogeneity of the mix is controlled by varying the diameter of voids introduced into the foam. The first NIF Marble campaign has been executed in which the Marble capsules were indirectly driven with a single strong shock using NIF hohlraums. The experiments produce a low-convergence, high-ion-temperature implosion. The ratio of DT to DD neutron yield is largely consistent with uniform atomic mix for fine-pore foam, and increases slightly with void diameter, contrary to 1D simulations using the PDF burn model. Recent 3D high-resolution simulations of similar experiments performed on the Omega Laser Facility suggest an explanation.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Verification and validation of detonation-shock-dynamics relations for explosives described by general equation of state and chemical reaction models
Detonation shock dynamics is a powerful method to model the behaviour of High Explosives (HE). However in order to use this method, the underlying relationship between the local radius of curvature and the detonation speed must be known. Previous work has developed methods to calculate this effect using simple, single-step Arrhenius and polytropic gas, models for the chemical reaction and the equation of state, respectively. In recent years, more complex models for both reaction rates and equations of state have been developed which show better agreement with experimental data than these simple models, especially when considering condensed phase explosives.. This work presents the governing equations for solving these problems in a way that is generalised to use arbitrary equations of state as well as reaction models which may have more than a single step and multiple product species. This implementation is verified against exact solutions, demonstrating that the equations were implemented properly. The verified algorithm is then validated against experimental data and high fidelity simulations, showing that it is able to make accurate predictions in a regime where the underlying assumptions of the governing equations are valid. Importantly, this approach has many applications: from creating equivalent detonation shock dynamics models for existing reactive burn calibrations for HE; to developing new functional forms and calibrations of reactive burn models for condensed phase high explosives.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Synopsis of SURF and SURFplus
Developed by Menikoff and Shaw, the SURF reactive burn model builds on the Ignition and Growth concept by incorporating the lead shock pressure directly into the volumetric hot-spot burn rate. The plus-extension augments the model with a late time surface burn rate due to carbon clustering. Together, SURF and SURFplus allow for robust modeling of both conventional and insensitive high explosives. Practically, the SURF burn models require shock detection and the advection of the lead shock pressure as an additional material field. Calibrated parameters for given equations of state and thermodynamic closure are dependent on initial temperature and density. An implementation in Python is given.
42 ENGINEERING↗
The Development of Kinetic and Radiation Hydrodynamics Modeling of Thermonuclear Burn Propagation in Isochoric p - 11 B Through the Support of the INFUSE Program
The report summarizes DOE INFUSE-supported work between HB11 Energy and the University of Rochester’s TriForce Institute to improve computational modeling of advanced fusion fuels, especially proton–boron-11 (p- 11 B). The project extended the TriForce particle-in-cell/Monte Carlo collision code to include physics needed for dense, high-temperature p- 11 B burn studies, including p- 11 B fusion reactions, three-alpha-particle reaction products, relativistic Coulomb collisions, large-angle nuclear scattering, bremsstrahlung radiation, inverse bremsstrahlung absorption, and photon transport. The upgraded models were verified against focused physics tests and against known deuterium–tritium burn behavior. The study then used one-dimensional spherical simulations to estimate the conditions required for thermonuclear burn propagation in isochoric p- 11 B fuel. The calculations found that burn propagation is possible in the model, but only under very extreme hot-spot conditions, such as about 7000 g/cm 3 at 500 keV or 9000 g/cm 3 at 300 keV for a 20-micron hot spot. These conditions are much more demanding than current demonstrated inertial confinement fusion hot spots. The report concludes that the INFUSE collaboration successfully advanced kinetic and radiation modeling capabilities for p- 11 B fusion and provided useful estimates of ignition requirements. However, the simulated fuel gains remain below what would be needed for practical inertial fusion energy, and further work is needed to reconcile differences among kinetic, radiation-hydrodynamic, and analytic models and to identify more achievable target designs.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Satellite-based evaluation of AeroCom model bias in biomass burning regions
Global models are widely used to simulate biomass burning aerosol (BBA). Exhaustive evaluations on model representation of aerosol distributions and properties are fundamental to assess health and climate impacts of BBA. Here we conducted a comprehensive comparison of Aerosol Comparisons between Observations and Models (AeroCom) project model simulations with satellite observations. A total of 59 runs by 18 models from three AeroCom Phase-III experiments (i.e., biomass burning emissions, CTRL16, and CTRL19) and 14 satellite products of aerosols were used in the study. Aerosol optical depth (AOD) at 550 nm was investigated during the fire season over three key fire regions reflecting different fire dynamics (i.e., deforestation-dominated Amazon, Southern Hemisphere Africa where savannas are the key source of emissions, and boreal forest burning in boreal North America). The 14 satellite products were first evaluated against AErosol RObotic NETwork (AERONET) observations, with large uncertainties found. But these uncertainties had small impacts on the model evaluation that was dominated by modeling bias. Through a comparison with Polarization and Directionality of the Earth’s Reflectances measurements with the Generalized Retrieval of Aerosol and Surface Properties algorithm (POLDER-GRASP), we found that the modeled AOD values were biased by –93 % to 152 %, with most models showing significant underestimations even for the state-of-the-art aerosol modeling techniques (i.e., CTRL19). By scaling up BBA emissions, the negative biases in modeled AOD were significantly mitigated, although it yielded only negligible improvements in the correlation between models and observations, and the spatial and temporal variations in AOD biases did not change much. For models in CTRL16 and CTRL19, the large diversity in modeled AOD was in almost equal measures caused by diversity in emissions, lifetime, and the mass extinction coefficient (MEC). We found that in the AeroCom ensemble, BBA lifetime correlated significantly with particle deposition (as expected) and in turn correlated strongly with precipitation. Additional analysis based on Cloud-Aerosol LIdar with Orthogonal Polarization (CALIOP) aerosol profiles suggested that the altitude of the aerosol layer in the current models was generally too low, which also contributed to the bias in modeled lifetime. Modeled MECs exhibited significant correlations with the Ångström exponent (AE, an indicator of particle size). Comparisons with the POLDER-GRASP-observed AE suggested that the models tended to overestimate the AE (underestimated particle size), indicating a possible underestimation of MECs in models. The hygroscopic growth in most models generally agreed with observations and might not explain the overall underestimation of modeled AOD. Our results imply that current global models contain biases in important aerosol processes for BBA (e.g., emissions, removal, and optical properties) that remain to be addressed in future research.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Numerical Considerations in the Modeling of a High Explosive Cylinder Experiment Using an ALE Continuum Mechanics Code
A series of experiments involving the detonation of PBX 9501 encased in a copper cylinder are modeled with the objective of evaluating a proposed set of phenomenological parameters for the Wescott–Stewart–Davis reactive burn model. The numerical analysis is conducted using the Los Alamos continuum mechanics code FLAG. Numerical considerations pertaining to various aspects of modeling the experiments using FLAG are discussed. It is shown that use of the proposed set of phenomenological parameters results in predictions of free-surface velocity that match empirically measured velocities reasonably well.
36 MATERIALS SCIENCE↗
Burning velocities of R-32/O 2 /N 2 mixtures: Experimental measurements and development of a validated detailed chemical kinetic model
This work entails characterizing the flammability of the refrigerant R-32 (CH 2 F 2 ) by both experimental measurements and modeling. Burning velocities S u were measured using a constant-volume spherical-flame method for R-32/O2/N 2 mixtures with O 2 /N 2 ratios ranging from 21% (synthetic air) to 40%, pressures of (1 to 3) bar, and equivalence ratios $\phi$ of (0.8 to 1.3). Based on a critical assessment of available data, and extended by our own calculations, a detailed chemical kinetic model was developed and key reactions determined using reaction path and sensitivity analyses. Initiation and combustion were identified as distinct kinetic regimes and burning velocities were found to be controlled by two primary reactions: unimolecular decomposition of CH 2 F 2 → CHF + HF and the subsequent reaction, CHF + O 2 → CHFO + O, the latter reaction initiating the radical chain propagating and branching by producing O atoms. Sensitive rate constants in the kinetic model were critically adjusted within their uncertainties and current knowledge bounds to best fit the experimental burning velocities. We found that rate constants in the model could be adjusted to match a given experimental S u for specific conditions (O 2 loading, P, T, $\phi$). This, however, then fixes predicted burning velocities for other all conditions within (3 to 4)% if physically realistic rate parameters are maintained. Thus, the entire set of experimental data is fit, not just to particular conditions. Relative random uncertainties in the experimental Su measurements were (4 to 6)%, but assumptions made for thermal radiation lost by the burned gas in the spherical-flame experiments add an additional systematic uncertainty. Systematic differences between the limiting cases of adiabatic (no thermal radiation lost) and optically-thin (all thermal radiation lost) varied significantly with conditions and ranged from (4 to 30)% at high to low velocities, respectively, translating into uncertainties of (2 to 15)% considering the average of two limiting cases. Comparison of experimental and kinetically modeled Su values suggests that the burned gas tends towards the optically-thin limit at the lowest pressures and fuel loadings and toward the adiabatic limit at the highest pressures and loadings. We tested and found support for this conclusion with a detailed analysis as a function of all the conditions (T, P, % O 2 , $\phi$). This behavior appears to transition from optically-thin to adiabatic as the density of the initial fuel increases, which results in increased CO 2 in the burned gas and thus increased absorption of the thermal radiation (consistent with the Beer-Lambert Law). The validated detailed model based on evaluated kinetics is shown to accurately predict burning velocities for R-32 O 2 /N 2 mixtures over a wide range of conditions and provides a reliable basis for extrapolation to other conditions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Effects of Void Morphology on Detonation Initiation of PBX 9502
Accurate predictive modeling of high explosives in abnormal conditions, such as a fire, is critical to personnel safety. Modeling depends heavily on precise physical characterization of the high explosive in question. The aim of this thesis was to characterize the detonation response to shock and the microstructure at high-temperature (250°C) of PBX 9502 and use these data to attempt to model these results using a new reactive burn model called SURF (Scaled Uniform Reactive Front). In order to characterize the shock response of PBX 9502 at high-temperature a 1D gas gun experiment was designed and executed that provided shock to detonation transition data. These data were then used to do a preliminary calibration of SURF for PBX 9502 at 250°C. Small-angle neutron scattering (SANS) was employed to characterize the void morphology of PBX 9502 as a function of temperature. This was done in order to feed a modified version of SURF called physically informed - SURF (π-SURF) which uses the void size and quantity distribution data as measured by SANS along with the deflagration and detonation characteristics of a high explosive to inform the SURF model. The π-SURF model was then used to model both ambient and high-temperature PBX 9502 SDT response and the results were compared to the physically measured results. It was found that π-SURF works in ambient cases. At high-temperature, however, it was determined that not enough information is known about hot spot formation to use the π-SURF model for high-temperature scenarios.
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗