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DOE OSTI2015

3D MODEL ATMOSPHERES FOR EXTREMELY LOW-MASS WHITE DWARFS

We present an extended grid of mean three-dimensional (3D) spectra for low-mass, pure-hydrogen atmosphere DA white dwarfs (WDs). We use CO5BOLD radiation-hydrodynamics 3D simulations covering T{sub eff} = 6000–11,500 K and log g = 5–6.5 (g in cm s{sup −2}) to derive analytical functions to convert spectroscopically determined 1D temperatures and surface gravities to 3D atmospheric parameters. Along with the previously published 3D models, the 1D to 3D corrections are now available for essentially all known convective DA WDs (i.e., log g = 5–9). For low-mass WDs, the correction in temperature is relatively small (a few percent at the most), but the surface gravities measured from the 3D models are lower by as much as 0.35 dex. We revisit the spectroscopic analysis of the extremely low-mass (ELM) WDs, and demonstrate that the 3D models largely resolve the discrepancies seen in the radius and mass measurements for relatively cool ELM WDs in eclipsing double WD and WD + millisecond pulsar binary systems. We also use the 3D corrections to revise the boundaries of the ZZ Ceti instability strip, including the recently found ELM pulsators.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Phase-field modeling of thermally-grown oxide and damage evolution in environmental barrier coatings

Silicon carbide-based ceramic matrix composites protected by environmental barrier coatings (EBCs) present a promising materials solution for next-generation gas turbines. Developing more robust and efficient EBCs is therefore of significant technological importance. During the service in high-temperature oxidative environments, there is a thermally grown oxide (TGO) layer, spontaneously formed in the EBC system. TGO is recognized as a critical factor for the degradation and failure of EBCs, yet the detailed mechanisms of TGO growth and its effect on EBC failure remain unclear. In this study we develop a comprehensive chemo-mechano-phase-field model to simulate growth of the TGO in EBCs, factoring in creep and deformation, and especially the cracking behaviors. The volume expansion due to TGO growth and the resulting large inelastic deformation are addressed by using our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm, in combination with an adapted Hu-Chen spectral solver for elasticity. Simulations of TGO growth are performed considering different growth modes of TGOs determined mainly by the ratio of oxidant permeability in the topcoat to that in the TGO itself. Large-scale three-dimensional (3D) simulations are performed to model the formation of interconnecting vertical/channel cracks (often called ‘mud cracks’). The simulated crack morphology are in excellent agreement with the experimental observations from the literature. The simulations also provide insights into the cracking of EBCs and its dependence on the structure and constituent properties of the coating system. Furthermore, these results demonstrate the developed damage model can be a useful tool for design of more durable EBCs.

Cracking↗

DOE OSTI2017

Fourier-Bessel Particle-In-Cell (FBPIC) v0.1.0

The Fourier-Bessel Particle-In-Cell code is a scientific simulation software for relativistic plasma physics. It is a Particle-In-Cell code whose distinctive feature is to use a spectral decomposition in cylindrical geometry. This decomposition allows to combine the advantages of spectral 3D Cartesian PIC codes (high accuracy and stability) and those of finite-difference cylindrical PIC codes with azimuthal decomposition (orders-of-magnitude speedup when compared to 3D simulations). The code is built on Python and can run both on CPU and GPU (the GPU runs being typically 1 or 2 orders of magnitude faster than the corresponding CPU runs.) The code has the exact same output format as the open-source PIC codes Warp and PIConGPU (openPMD format: openpmd.org) and has a very similar input format as Warp (Python script with many similarities). There is therefore tight interoperability between Warp and FBPIC, and this interoperability will increase even more in the future.

Lehe, Remi↗

DOE OSTI2025

Global Simulations of Gravitational Instability in Protostellar Disks with Full Radiation Transport. II. Locality of Gravitoturbulence, Clumpy Spirals, and Implications for Observable Substructure

Spiral perturbations in a gravitationally unstable accretion disk regulate disk evolution through angular momentum transport and heating and provide an observational signature of gravitational instability (GI). We use global 3D simulations to systematically characterize and understand these spiral perturbations. The spiral perturbations and the resulting transport are overall insensitive to the cooling type, with the exception that radiative cooling, especially in the optically thick regime, reduces the amplitude of temperature perturbations. Spiral perturbations are localized around corotation, allowing transport to be approximated by a local α viscosity to zeroth order in aspect ratio (H/R), but only after averaging over multiple orbits in time and/or multiple scale heights in space. Meanwhile, large-amplitude perturbations from strong gravitoturbulence can cause $\mathcal{O}$(α 1/2 ) deviation in the cooling rate of the disk. We develop empirical prescriptions for the angular momentum transport, heating, and cooling in a gravitoturbulent disk that capture the deviation from a viscous, unperturbed disk to first order in H/R and α 1/2 . The spiral perturbations in saturated gravitoturbulence are clumpy, with dense clumps forming through the nonlinear coupling between multiple modes at different m. Observationally, the clumpy gravitoturbulence produced by saturated GI can be mistaken with observational noise or embedded companions, especially under finite resolution. Meanwhile, grand-design spirals with m-fold symmetry may be uncommon among disks in saturated gravitoturbulence, and we speculate that they may instead be a signature of recently triggered or decaying GI.

Gravitational instability↗

NASA NTRS2008

The Formation of Coronal Loops by Thermal Instability in Three Dimensions

Plasma loops in solar active regions have been observed in EUV and soft X-rays for decades. Their formation mechanism and properties, however, are still not fully understood. Predictions by early models, based on 1D hydrostatic equilibria with uniform plasma heating, are not consistent with high-resolution measurements. In this Letter, we demonstrate, via 3D simulations, that a class of heating models can lead to the dynamic formation of plasma loops provided the plasma is heated sufficiently to match SXT soft X-ray measurements. We show that individual flux tubes in a 3D magnetic structure tend to stand out against their neighbors. The loops have large aspect ratios and nearly uniform cross sections in the corona, similar to those observed by EIT and TRACE. The coronal EUV emission from these thermally unstable solutions is roughly consistent with EIT measurements. The solution oscillates in time through a large-amplitude, nonlinear cycle, leading to repeated brightening and fading of the loops.

Mok, Yung↗

DOE OSTI2021

K_Road (KRoad)

KRoad is a 2-dimensional, lightweight, vehicle driver simulator that uses 3-dimensional vehicle driving model considerations, i.e. state-of-the-art friction models, and enables the driver to make control decisions with less computation time and programmer effort required than is with full-fidelity 3d simulators. KRoad is fully compatible with OpenAI gym, and contains a factored gym framework for composing gyms from various components (process, reward function, observation function, termination conditions, etc.). KRoad is additionally compatible with the RLlib distributed reinforcement learning environment, running under the Ray distributed python framework.

Tripp, CharlesEdison [National Renewable Energy La↗

DOE OSTI2025

Global Simulations of Gravitational Instability in Protostellar Disks with Full Radiation Transport. I. Stochastic Fragmentation with Optical-depth-dependent Rate and Universal Fragment Mass

Fragmentation in a gravitationally unstable accretion disk can be an important pathway for forming stellar/planetary companions. To characterize quantitatively the condition for and outcome of fragmentation under realistic thermodynamics, we perform global 3D simulations of gravitationally unstable disks at various cooling rates and cooling types, including the first global simulations of gravitational instability that employ full radiation transport. We find that fragmentation is a stochastic process, with the fragment generation rate per disk area p frag showing an exponential dependence on the parameter β ≡ Ω K t cool , where Ω K is the Keplerian rotation frequency, and t cool is the average cooling timescale. Compared to a prescribed constant β, radiative cooling in the optically thin/thick regime makes p frag decrease slower/faster in β; the critical β corresponding to ∼1 fragment per orbit is ≈3, 5, and 2 for constant β, optically thin, and optically thick cooling, respectively. The distribution function of the initial fragment mass is remarkably insensitive to disk thermodynamics. Regardless of cooling rate and optical depth, the typical initial fragment mass is m frag ≈ 40M tot h 3 , with M tot being the total (star+disk) mass and h = H/R being the disk aspect ratio. Applying this result to typical Class 0/I protostellar disks, we find m frag ∼ 20M J , suggesting that fragmentation more likely forms brown dwarfs. Given the finite width of the m frag distribution, forming massive planets is also possible.

gravitational instability↗

DOE OSTI2014

Manufactured solutions for the three-dimensional Euler equations with relevance to Inertial Confinement Fusion

We present a set of manufactured solutions for the three-dimensional (3D) Euler equations. The purpose of these solutions is to allow for code verification against true 3D flows with physical relevance, as opposed to 3D simulations of lower-dimensional problems or manufactured solutions that lack physical relevance. Of particular interest are solutions with relevance to Inertial Confinement Fusion (ICF) capsules. While ICF capsules are designed for spherical symmetry, they are hypothesized to become highly 3D at late time due to phenomena such as Rayleigh–Taylor instability, drive asymmetry, and vortex decay. ICF capsules also involve highly nonlinear coupling between the fluid dynamics and other physics, such as radiation transport and thermonuclear fusion. The manufactured solutions we present are specifically designed to test the terms and couplings in the Euler equations that are relevant to these phenomena. Example numerical results generated with a 3D Finite Element hydrodynamics code are presented, including mesh convergence studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Impact of red giant/AGB winds on active galactic nucleus jet propagation

Context. Dense stellar winds may mass-load the jets of active galactic nuclei, although it is unclear on what time and spatial scales the mixing takes place. Aims. Our aim is to study the first steps of the interaction between jets and stellar winds, and also the scales on which the stellar wind mixes with the jet and mass-loads it. Methods. We present a detailed 2D simulation – including thermal cooling – of a bubble formed by the wind of a star designed to study the initial stages of jet-star interaction. We also study the first interaction of the wind bubble with the jet using a 3D simulation in which the star enters the jet. Stability analysis is carried out for the shocked wind structure to evaluate the distances over which the jet-dragged wind, which forms a tail, can propagate without mixing with the jet flow. Results. The 2D simulations point to quick wind bubble expansion and fragmentation after about one bubble shock crossing time. Three-dimensional simulations and stability analysis point to local mixing in the case of strong perturbations and relatively low density ratios between the jet and the jet dragged-wind, and to a possibly more stable shocked wind structure at the phase of maximum tail mass flux. Analytical estimates also indicate that very early stages of the star jet-penetration time may be also relevant for massloading. The combination of these and previous results from the literature suggests highly unstable interaction structures and efficient wind-jet flow mixing on the scale of the jet interaction height. Conclusions. The winds of stars with strong mass loss can efficiently mix with jets from active galactic nuclei. In addition, the initial wind bubble shocked by the jet leads to a transient, large interaction surface. The interaction between jets and stars can produce strong inhomogeneities within the jet. As mixing is expected to be effective on large scales, even individual asymptotic giant branch stars can significantly contribute to the mass-load of the jet and thus affect its dynamics. Shear layer mass-entrainment could be important. The interaction structure can be a source of significant non-thermal emission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Electromagnetic Simulations of Newly Designed Semiconductor Bolometers for Submillimeter Observations

In the frame of the SPICA mission, new semiconductor bolometers have been designed for the POL instrument which is directly part of the HERSCHEL/PACS legacy. These detectors are cooled down to 50 mK and are sensitive to polarization for the 100, 200 and 350 μm wavelength bands. In this paper, 3D simulations have been carried out with the COMSOL Multiphysics software to design the two suspended interlaced silicon spirals which support the orthogonal absorbers (sensitive to the two polarizations) of the POL detectors. These simulations allow to optimize the design of the absorbers and to quantify the cross-polarization. In the last part of this paper, we explain how it is possible to reach the 200 and 350 μm bands from the layout of the 100-μm detector.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1991

The evolution of void-filled cosmological structures

1D, 2D, and 3D simulations are used here to investigate the salient features in the evolution of void-filled cosmological structures in universes with arbitrary values of Omega. It is found that the growth of a void as a function of time decreases significantly at the time corresponding to Omega = 0.5. In models constructed in 2D and 3D, suitable initial conditions lead to cellular structure with faceted voids similar to those observed in redshift surveys. Matter compressed to planes flows more rapidly toward condensations at the intersections than would be expected for spherical infall. The peculiar streaming velocities for void diameters of 5000 km/s should be observable. The simulations provide a more physical basis and dynamics for the bubbly and Voronois tesselation models used to derive statistical properties of cellular large-scale structure.

Regos, Eniko↗

DOE OSTI2022

An index to characterize gas‐solid and solid‐solid mixing from average volume fraction fields

Abstract A mixing index based on solid volume fraction fields is developed for gas‐solid flows. Conventional mixing indices are based on particle realizations of granular mixing and are applicable to experimental data or discrete element method simulations. However, these indices cannot be used as‐is for multifluid models, and an index for characterizing mixing in gas‐solid flows from continuous fields is needed. The performance of the new mixing index is tested in two applications. The first is a 3D simulation of the mixing of biomass and sand in a fluidized bed reactor, and the second is a 2D simulation of binary particle segregation in a fluidized bed. The simulations are performed using OpenFOAM®. The mixing index is used to quantify gas‐solid mixing using solid volume fractions and solid‐solid mixing using solid fractions. The formulation of conventional mixing indices is extended to be used with solid volume fractions fields, and methods for performance improvement are presented.

09 BIOMASS FUELS↗

DOE OSTI2019

Experimental and 3D Micromechanical Analysis of Stress–Strain Behavior and Damage Initiation in Dual-Phase Steels

In the recent decade, dual-phase steel has been used extensively in the industry due to its high strength and formability. In this paper, deformation pattern and mechanical behavior of DP steel are predicted using the 2D and 3D representative volume element (RVE) and finite elements method. Also, the obtained results were compared with the experimental SEM images. The experiments are performed in three stages to obtain the stress–strain curve and failure pattern in the specimens with the different state of stress distribution at the test sections. In the 3D state of stress, the state of applied stress to the RVE is obtained from macro-modeling of the test specimens and this model was analyzed using the finite element method. Furthermore, the effects of volume fraction and mesh size in 3D simulation on the stress–strain behavior are investigated. Metallography and SEM images are also used to access the failure mechanism at the microscale. It is shown that the martensite particles remain almost in their original form and their deformations are very small for the specimens with the thickness-to-width ratio of 0.8 (3D state of stress). This phenomenon is completely different from those obtained for smaller thickness-to-width ratio that the martensite particles were pulled and its length was increased. On the other hand, SEM images show that voids are located in the phase boundaries. According to the experimental and numerical results, although the main factor in the formation and growth of 2D voids is shear stress, in the 3D state of stress, the voids grow in spherical form due to the existence of large hydrostatic stresses.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Hydrodynamic instability experiments with three-dimensional modulations at the National Ignition Facility

The first hydrodynamic instability growth measurements with three-dimensional (3D) surface-roughness modulations were performed on CH shell spherical implosions at the National Ignition Facility (NIF) [G. H. Miller, E. I. Moses, and C. R. Wuest, Opt. Eng. 43, 2841 (2004)]. The initial capsule outer-surface amplitudes were increased approximately four times, compared with the standard specifications, to increase the signal-to-noise ratio, helping to qualify a technique for measuring small 3D modulations. The instability growth measurements were performed using x-ray through-foil radiography based on time-resolved pinhole imaging. Averaging over 15 similar images significantly increased the signal-to-noise ratio, making possible a comparison with 3D simulations. At a convergence ratio of ~2.4, the measured modulation levels were ~3 times larger than those simulated based on the growth of the known imposed initial surface modulations. Several hypotheses are discussed, including increased instability growth due to modulations of the oxygen content in the bulk of the capsule. In conclusion, future experiments will be focused on measurements with standard 3D ‘native-roughness’ capsules as well as with deliberately imposed oxygen modulations.

42 ENGINEERING↗

DOE OSTI2021

LoTToR: An Algorithm for Missing-Wedge Correction of the Low-Tilt Tomographic 3D Reconstruction of a Single-Molecule Structure (LoTToR) v1.0

The low-tilt tomographic reconstruction (LoTToR) method is a post-processing method to correct the missing-wedge artifact, which contains a model-free iteration process under a set of constraints in real and reciprocal spaces. A proof of concept is conducted by using the LoTToR on a phantom, i.e., a simulated 3D reconstruction from a low-tilt series of images, including that within a tilt range of ±15°. The method is validated by using both negative-staining (NS) and cryo-electron tomography (cryo-ET) experimental data. A significantly reduced missing-wedge artifact verifies the capability of LoTToR, suggesting a new tool to support the future study of macromolecular dynamics, fluctuation and chemical activity from the viewpoint of single-molecule 3D structure determination. Moreover, the software can be used for hospital computer tomography (CT) to reduce the radiation damage to patients without reducing the CT image quality.

Ren, Gang↗

DOE OSTI2024

Impact of mechanical tolerances on partial turn skipping in helical flux compression generator

Maintaining tight mechanical tolerances of the components used in helical flux compression generators is crucial for optimizing device performance. Moving beyond current literature, which provides various approximations for acceptable tolerances, a 3D simulation of the armature stator interaction during generator operation was developed, revealing that existing equations frequently misestimate the tolerance limits. Without restricting the generality of the presented approach, the focus was primarily on the armature’s concentricity and roundness, comparing the acceptable tolerance limits between generators of different sizes. An analytical approach for select geometries was developed, confirming the 3D results. Quantitative results reveal that a steeper Gurney angle and increased winding pitch allow for less restrictive tolerances for eccentricity and ellipticity. Even small deviations from the ideal armature positioning and shape will result in fluctuations of the output current time-derivative, observed experimentally and in simulation. Larger deviations then cause partial turn skipping, associated with loss of magnetic flux. The simulation elucidates the impact of tolerance deviations on generator performance by offering precise tolerance ranges for various generator sizes, thereby facilitating informed design decisions.

42 ENGINEERING↗

DOE OSTI2025

Advancing the Frontiers of Deep Learning for Low-Dose 3D Cone-Beam CT Reconstruction

X-ray computed tomography (CT) is an important noninvasive medical imaging modality for studying the structural details of internal organs. Image reconstruction in CT is an inverse problem of recovering an object's internal structure from the absorption profile of X-ray beams (sinogram) measured using a detector. The classical variational approach for CT reconstruction minimizes an energy functional using an appropriate iterative algorithm. Motivated by the success of deep learning (DL), researchers have begun to leverage training data and enhanced computing capabilities in recent years to produce high-fidelity reconstructed images. Nonetheless, much of the academic research in DL algorithms for CT has focused primarily on the two-dimensional setting (with simplified forward operators and noise model) for proofs-of-concept, and a comprehensive benchmarking of various classical and data-driven CT reconstruction approaches has not beenundertaken. The key objective of our CT reconstruction grand challenge was to promote methodological advancements for both classical and DL-based approaches for clinical CT with a reasonably accurately simulated 3D CT forward operator and noise model. We have utilized the publicly available LIDC-IDRI dataset and simulated sinograms and FDK images corresponding to two dose levels (clinical- and low-dose, constituting two tracks of the challenge) starting from the normal-dose images as the ground truth. In this paper, we summarize the motivation, context, and results of our challenge, and highlight the future research directions in DL for clinical CT.

X-ray tomography↗

DOE OSTI2015

Inflow/outflow boundary conditions for particle-based blood flow simulations: Application to arterial bifurcations and trees

When blood flows through a bifurcation, red blood cells (RBCs) travel into side branches at different hematocrit levels, and it is even possible that all RBCs enter into one branch only, leading to a complete separation of plasma and R- BCs. To quantify this phenomenon via particle-based mesoscopic simulations, we developed a general framework for open boundary conditions in multiphase flows that is effective even for high hematocrit levels. The inflow at the inlet is duplicated from a fully developed flow generated in a pilot simulation with periodic boundary conditions. The outflow is controlled by adaptive forces to maintain the flow rate and velocity gradient at fixed values, while the particles leaving the arteriole at the outlet are removed from the system. Upon valida- tion of this approach, we performed systematic 3D simulations to study plasma skimming in arterioles of diameters 20 to 32 microns. For a flow rate ratio 6:1 at the branches, we observed the \all-or-nothing" phenomenon with plasma only entering the low flow rate branch. We then simulated blood-plasma separation in arteriolar bifurcations with different bifurcation angles and same diameter of the daughter branches. Our simulations predict a significant increase in RBC flux through the main daughter branch as the bifurcation angle is increased. Lastly, we demonstrated the new methodology for simulating blood flow in ves- sels with multiple inlets and outlets, constructed using an angiogenesis model.

59 BASIC BIOLOGICAL SCIENCES↗