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Peterson, Jeffrey Hammett

Publications and source records attributed to Peterson, Jeffrey Hammett.

Singularity-EOS: Performance Portable Equations of State and Mixed Cell Closures

We present Singularity-EOS, a new performance-portable library for equations of state and related capabilities. Singularity-EOS provides a large set of analytic equations of state, such as the Gruneisen equation of state, and tabulated equation of state data under a unified interface. It also provides support capabilities around these equations of state, such as Python wrappers, solvers for finding pressure-temperature equilibrium between multiple equations of state, and a unique modifier framework, allowing the user to transform a base equation of state, for example by shifting or scaling the specific internal energy. All capabilities are performance portable, meaning they compile and run on both CPU and GPU for a wide variety of architectures.

97 MATHEMATICS AND COMPUTING↗

On the flow-stress model of Preston, Tonks, and Wallace - Observations, parameter constraints, and implementations (Rev. 1)

A detailed discussion about the PTW flow-stress model has been presented, including theoretical considerations, model calibrations to experimental data, and model implementations in LANL ASC hydro-codes. The main findings are: In order to reproduce the intended behavior of the PTW model at high strain rates, the following conditions on the model parameters need to be valid: y 1 ≥ s 0 and y 2 ≥ β ; When the conditions above are not satisfied, PTW and PTW_Mod1 have slightly different behavior in the phonon-drag regime, and should be treated as different models. PTW exhibits a discontinuity above the critical strain rate. PTW_Mod1 does not show such a discontinuity but implies a different strain-rate dependence at high strain rates. Examples of this behavior include older calibrations for stainless steel and depleted uranium; In the thermal-activation regime, some flexibility was introduced in the original PTW model to allow for different rate-dependent behaviors at intermediate strain rates. Example: copper. However, many material calibrations do not require this extra flexibility, and the complexity and ambiguity of the intended behavior can be partially blamed for the inconsistent model implementations across ASC codes; The limit for the material constant p going to zero is well defined and leads to a simplified flow-stress equation, discontinuity free; Modern calibrations of the PTW parameters are done using Impala. Constraints on the PTW parameters are enforced; Implementation of the PTW model in LANL ASC hydro-codes suffered of several shortcom ings. At the time of writing, FLAG and xRAGE contain consistent and correct implemen tations of the PTW and PTW_Mod1 models. Corresponding changes to Pagosa have been suggested.

36 MATERIALS SCIENCE↗

Polyimide dynamically compressed to decomposition pressures: Two-wave structures captured by velocimetry and modeling

We performed a series of six plate impact experiments on polyimide and modeled them using new reactant and products equations of state combined with an Arrhenius rate model. The first experiment was diagnosed with embedded electromagnetic velocity gauges through which we directly observed attenuation of the lead shock to an approximately constant state over a propagation distance of roughly 4 mm. Simulated gauge profiles were in excellent qualitative agreement with experiment and suggested a sluggish chemical reaction that did not proceed to completion. The remaining five experiments were conducted in a transmission geometry and diagnosed velocimetrically at the sample/window interface. All five of these yielded profiles with a sharp shock followed by a more gradual approach to maximum interface velocity that was “rounded” to varying degree. These profiles proved difficult to interpret unambiguously due to the convolution of the reactive wave upon first shock with reflection of the lead wave and reshock or release by the window. Comparison with thermochemical calculations strongly suggests that the point of maximum interface velocity corresponds to the equilibrium reshock or release locus. We discuss the implications of this point for the practice of impedance matching based on the reflected Hugoniot of reactive materials such as polymers. The reactant and thermochemical products equations of state are developmental SESAME tables 97710 and 97720, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Singularity-EOS XCAP Report

Solving the Euler equations is a fundamental component of simulating many physical phenomena ranging from high explosives to astrophysics. An equation of state (EOS) is a required piece that relates any two thermodynamic quantities to all other thermodynamic values. The presence of multiple materials within a control volume further complicates the solution requiring additional equations to describe the interaction of materials at a sub-grid level. Equations of state themselves can also come in many forms ranging from simple algebraic relations to more complicated differential equation models that describe material interactions over a broad range of physical conditions. In the latter case, the EOS is often pre-computed at a given set of grid points and provided in a tabular form where additional properties can be derived from the interpolation functions.

97 MATHEMATICS AND COMPUTING↗

Numerical Simulations of Non-Proliferation Experiments

We have implemented a set of numerical simulations to numerically investigate the outcomes of non-proliferation experiments. The high explosive (HE) in the simulations is in the form of a cylinder. The two-dimensional simulations are carried out in the r-z cylindrical coordinate, and the three-dimensional simulation is in the Cartesian coordinate. From the simulation, the cavity formed after detonation stops its expansion after about 0.15 sec. At the time the cavity stops expanding, the cavity shape seems quite spherical although the initial HE is in the shape of cylinder, but the radius in the vertical direction, which is about 19.7m, is a little less than the one in the horizonal direction, which is about 21.5m. Although there is no layer of air between the HE and tuff in real experiments, in addition to the simulations without air, we add a layer of air in one simulation to assess any possible influence of the air on the shape of the cavity.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Spiner-EOSPAC Comparison: performance and accuracy on Power9 CPU and GPU

The goal of this report is to concisely compare EOSPAC to Spiner EOS for a selection of commonly-used materials over as much of their domain as is possible. Importantly, this comparison does not address the way that the Euler equations may amplify interpolation errors and we take as given that the rational function interpolator gives the best possible representation of the EOS represented by the Sesame data. Neither does the report address all, or even majority of, the capabilities of each code nor does it explore performance or accuracy over multiple compilers and platforms.

97 MATHEMATICS AND COMPUTING↗

Stability-based optimization of ACRT for the growth of CZT by the traveling heater method

Numerical modeling is employed to study the effects of several accelerated crucible rotation technique (ACRT) rotation schedules on the growth of cadmium zinc telluride (CZT) by the traveling heater method (THM). In conjunction with these analyses, a measure is developed to estimate the amplitude of disturbances associated with cellular interface growth morphologies that develop over time and across the melt-solid interface. Furthermore, this disturbance amplitude measure is used to assess the ability of ACRT to stabilize the growth interface and thereby minimize inclusion formation processes. Notably, our analyses reveal that interfacial instability is not well correlated with melt undercooling, explaining why classical ACRT approaches to reduce undercooling by mixing may not stabilize growth. Computations show that interface stability is best achieved via rotation schedules that accentuate outward Ekman flows during spin-up and, during spin-down, eliminate Taylor-Görtler flows and minimize inward Ekman flows.

36 MATERIALS SCIENCE↗

The effects of ACRT on melt undercooling during the growth of CZT via the traveling heater method: Ekman versus Taylor-Görtler flows

For the first time, a comprehensive model for the traveling heater method, including detailed species transport and phase-change thermodynamics, is applied to understand the effects of accelerated crucible rotation (ACRT) on the growth of cadmium zinc telluride. Here, a rotation schedule that is designed from classical considerations does not completely mix the melt, rather undercooled regions of localized melt are swept periodically across the growth interface. Even without melt homogenization, these ACRT-driven flows disrupt the persistent undercooling that occurs during THM growth without rotation. An ACRT schedule designed to promote Ekman flows results in lower levels of melt undercooling than a schedule designed to promote Taylor-Görtler flows and greater mixing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrodynamic simulations of shock-driven chemistry in polyimide

Here, the development for equations of state both for polyimide and its reaction products is presented along with hydrodynamic simulations linking the two EOS through an Arrhenius rate law. The equations of state compare favorably to available data, and the hydrodynamic simulations are able to qualitatively reproduce many of the features seen in both legacy shock data and more modern embedded gauge data. However, quantitative agreement is not achieved, suggesting that new rate laws are needed to fully capture the effect of the reaction over a wide range of conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Polysulfone shock compressed above the decomposition threshold: Velocimetry and modeling of two-wave structures

Polysulfone was shock loaded to pressures of 14.6–26.2 GPa in a series of gas gun-driven plate-impact experiments measuring material response with embedded electro-magnetic particle velocity gauges and optical velocimetry. The embedded electro-magnetic particle velocity gauges did not show a distinct two-wave structure but did show rounding that suggested a reaction but not a distinct separation of the reactants and product waves. In contrast, the transmission experiments fielded with optical velocimetry, with product pressures ranging from 21.0 to 26.2 GPa, showed well-defined two-wave structures due to shock-driven chemical decomposition of the polymer to products at a higher density. Distinct two-wave structures have not previously been published in literature during polymer compression; here, we observed these two-wave structures at both the polymer/lithium fluoride and polymer/polymethylmethacrylate interfaces. Hydrodynamic simulations of the experiments were performed using a newly constructed SESAME equation of state (EOS) for the polymer, a thermochemical EOS for the decomposition products, and an Arrhenius reaction rate model for the kinetics of the reaction. Finally, simulation results also demonstrated two-wave structures but were unable to quantitatively reproduce either the embedded gauge or optical velocimetry data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗