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DOE OSTI2020

A matrix-free hyperviscosity formulation for high-order ALE hydrodynamics

The numerical approximation of compressible hydrodynamics is at the core of high-energy density (HED) multiphysics simulations as shocks are the driving force in experiments like inertial confinement fusion (ICF). In this work, we describe our extension of the hyperviscosity technique, originally developed for shock treatment in finite difference simulations, for use in arbitrarily high-order finite element methods for Lagrangian hydrodynamics. Hyperviscosity enables shock capturing while preserving the high-order properties of the underlying discretization away from the shock region. Specifically, we compute a high-order term based on a product of the mesh length scale to a high power scaled by a hyper-Laplacian operator applied to a scalar field. We then form the total artificial viscosity by taking a non-linear blend of this term and a traditional artificial viscosity term. We also present a matrix-free formulation for computing the finite element based hyper-Laplacian operator. Such matrix-free methods have superior performance characteristics compared to traditional full matrix assembly approaches and offer advantages for GPU based HPC hardware. We demonstrate the numerical convergence of our method and its application to complex, multi-material ALE simulations on high-order (curved) meshes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Skin factor and potential formation damage from chemical and mechanical processes in a naturally fractured carbonate aquifer with implications to CO 2 sequestration

Here, in this study, we investigate formation damage due to acidization and water injection tests into the naturally fractured carbonate Middle Duperow Formation at Kevin Dome, Montana, potentially diminishing the chance of a future successful Geological Carbon Sequestration (GCS) project. Multiple well-test analytical models, correlated with core description and lithology data, are used to determine flow behavior and communication between the water injection interval and surrounding formations. An improved three-dimensional (3D) geologic model with dual-continuum matrix and fracture properties is constructed based on most recent seismic, core, and water sample measurements. Brine injection is simulated to verify the interpretation from the analytical models, followed by CO 2 injection simulation. Geochemical calculations are performed to understand the in-situ processes that led to formation damage. Our findings suggest: (1) there are two possible scenarios that could lead to a positive total effective skin factor and permeability decline: partial penetration and formation damage; (2) analytical models indicate a positive total skin factor, contradicting results of a previous study suggesting that the well was mildly stimulated; (3) numerical simulation supports the formation damage hypothesis by matching the pressure buildup observed during the latter two brine injection tests; (4) several mechanical and chemical processes may have occurred during injection to clog the matrix/fracture system: anhydrite fines migration and/or calcite precipitation. We then make preventative suggestions for future GCS projects into carbonate reservoirs and remediation recommendations for GCS operation at the Kevin Dome.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Quasilinear modelling of collisional trapped electron modes

The simplification of collision operators is necessary for quasilinear turbulence modelling used with integrated modelling frameworks, such as the gyrokinetic code QuaLiKiz. The treatment of collisions greatly impacts the accuracy of trapped electron mode (TEM) modelling, which is necessary to predict the electron heat flux and the balance between inward and outward particle fluxes. In particular, accurate particle flux predictions are necessary to successfully model density peaking in the tokamak core. We explored two ways of improving collisional TEM model reduction for tokamak core plasmas. First, we carried out linear GENE simulations to study the complex interplay between collisions and trapped electrons. We then used these simulations to define an effective trapped fraction to characterize the collisional TEM based on two key parameters, the local inverse-aspect ratio $\epsilon$ and the collisionality $\nu ^\ast$. One aspect missing from analytical TEM research is that the collisional frequency and the bounce-transit frequency are both velocity dependent; this effective trapped fraction takes both into account. In doing so, we determined that two parameters are not enough to model the collisional TEM, as an additional third free parameter was necessary. We determined that this model, as currently formulated, is not suitable for integrated modelling purposes. Second, we directly improved QuaLiKiz's Krook operator, which relies on two free parameters. We determined that these parameters required adjustments against higher-fidelity collisional models. In order to improve density profile predictions when paired with integrated models, we refined the Krook operator by using GENE simulations as a higher-fidelity point of comparison. We then demonstrate strong improvement of density peaking predictions of QuaLiKiz within the integrated modelling framework JETTO.

fusion plasma↗

DOE OSTI2020

Performance and Accuracy Implications of Parallel Split Physics-Dynamics Coupling in the Energy Exascale Earth System Atmosphere Model

Simultaneous calculation of atmospheric processes is faster than calculating processes one at a time. This type of parallelism is beneficial or perhaps even necessary to provide good performance on modern supercomputers, which achieve faster performance through increased processor count rather than improved clock speed. The scalability of the Energy Exascale Earth System Model (E3SM) Atmosphere Model (EAM) is limited by the fluid dynamics which scales up to the number of mesh cells in the global mesh. In contrast, the suite of physics parameterizations in EAM is scalable up to the total number of physics columns, which is an order of magnitude greater than the number of mesh cells. A proposed solution to unlocking the greater potential performance from the physics suite is to solve the physics and dynamics in parallel. This work represents a first attempt at parallel splitting of the grid-scale fluid dynamics model and the subgrid-scale physics parameterizations in a global atmosphere model. We will demonstrate that switching to parallel physics-dynamics coupling extends the scalability of the EAM to up to 3 times the previous peak scalability limit and is up to 20% faster than the sequentially split coupling at the highest core counts and the same time step. Decadal simulations of both coupling approaches show very little impact to the model climate. This improved performance does not come without drawbacks, however. Parallel splitting requires a shorter time step and other modifications which largely offset performance gains. A mass fixer is required for conservation. Techniques for mitigating these issues are also discussed.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Two-step nucleation of the Earth’s inner core

Significance Understanding the formation of the Earth’s inner core is essential to understanding the geodynamo and Earth's history. However, recent attempts to explain the initial solidification of the inner core have been unsuccessful. The supercooling necessary to form hcp iron is unrealistically large and creates the “inner core nucleation paradox.” Our work demonstrates that molten iron can crystallize via a two-step nucleation process involving the intermediate bcc phase under core conditions. This mechanism significantly reduces the required undercooling necessary to nucleate solid iron. This work also suggests that bcc and hcp iron have similar free energies at pressures near the inner core center.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2012

EXPLORING MAGNETIC FIELD STRUCTURE IN STAR-FORMING CORES WITH POLARIZATION OF THERMAL DUST EMISSION

The configuration and evolution of the magnetic field in star-forming cores are investigated in order to directly compare simulations and observations. We prepare four different initial clouds having different magnetic field strengths and rotation rates, in which magnetic field lines are aligned/misaligned with the rotation axis. First, we calculate the evolution of such clouds from the prestellar stage until long after protostar formation. Then, we calculate the polarization of thermal dust emission expected from the simulation data. We create polarization maps with arbitrary viewing angles and compare them with observations. Using this procedure, we confirmed that the polarization distribution projected on the celestial plane strongly depends on the viewing angle of the cloud. Thus, by comparing the observations with the polarization map predicted by the simulations, we can roughly determine the angle between the direction of the global magnetic field and the line of sight. The configuration of the polarization vectors also depends on the viewing angle. We find that an hourglass configuration of magnetic field lines is not always realized in a collapsing cloud when the global magnetic field is misaligned with the cloud rotation axis. Depending on the viewing angle, an S-shaped configuration of the magnetic field (or the polarization vectors) appears early in the protostellar accretion phase. This indicates that not only the magnetic field but also the cloud rotation affects the dynamical evolution of such a cloud. In addition, by comparing the simulated polarization with actual observations, we can estimate properties of the host cloud such as the evolutionary stage, magnetic field strength, and rotation rate.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

ULTRA-COMPACT HIGH VELOCITY CLOUDS AS MINIHALOS AND DWARF GALAXIES

We present dark matter minihalo models for the Ultra-Compact, High-Velocity H I Clouds (UCHVCs) recently discovered in the 21 cm ALFALFA survey. We assume gravitational confinement of 10{sup 4} K H I gas by flat-cored dark-matter subhalos within the Local Group. We show that for flat cores, typical (median) tidally stripped cosmological subhalos at redshift z = 0 have dark-matter masses of ∼10{sup 7} M{sub ☉} within the central 300 pc (independent of total halo mass), consistent with the 'Strigari mass scale' observed in low-luminosity dwarf galaxies. Flat-cored subhalos also resolve the mass discrepancy between simulated and observed satellites around the Milky Way. For the UCHVCs, we calculate the photoionization-limited hydrostatic gas profiles for any distance-dependent total observed H I mass and predict the associated (projected) H I half-mass radii, assuming the clouds are embedded in distant (d ∼> 300 kpc) and unstripped subhalos. For a typical UCHVC (0.9 Jy km s{sup –1}), we predict physical H I half-mass radii of 0.18 to 0.35 kpc (or angular sizes of 0.'6 to 2.'1) for distances ranging from 300 kpc to 2 Mpc. As a consistency check, we model the gas-rich dwarf galaxy Leo T, for which there is a well-resolved H I column density profile and a known distance (420 kpc). For Leo T, we find that a subhalo with M{sub 300} = 8 (± 0.2) × 10{sup 6} M{sub ☉} best fits the observed H I profile. We derive an upper limit of P{sub HIM} ∼< 150 cm{sup –3} K for the pressure of any enveloping hot intergalactic medium gas at the distance of Leo T. Our analysis suggests that some of the UCHVCs may in fact constitute a population of 21 cm-selected but optically faint dwarf galaxies in the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

SUPERNOVA 1987A: A TEMPLATE TO LINK SUPERNOVAE TO THEIR REMNANTS

The emission of supernova remnants (SNRs) reflects the properties of both the progenitor supernovae (SNe) and the surrounding environment. The complex morphology of the remnants, however, hampers the disentanglement of the two contributions. Here, we aim at identifying the imprint of SN 1987A on the X-ray emission of its remnant and at constraining the structure of the environment surrounding the SN. We performed high-resolution hydrodynamic simulations describing SN 1987A soon after the core-collapse and the following three-dimensional expansion of its remnant between days 1 and 15,000 after the SN. We demonstrated that the physical model reproducing the main observables of SN 1987A during the first 250 days of evolution also reproduces the X-ray emission of the subsequent expanding remnant, thus bridging the gap between SNe and SNRs. By comparing model results with observations, we constrained the explosion energy in the range 1.2–1.4 × 10{sup 51} erg and the envelope mass in the range 15–17 M{sub ⊙}. We found that the shape of X-ray lightcurves and spectra at early epochs (<15 years) reflects the structure of outer ejecta: our model reproduces the observations if the outermost ejecta have a post-explosion radial profile of density approximated by a power law with index α = −8. At later epochs, the shapes of X-ray lightcurves and spectra reflect the density structure of the nebula around SN 1987A. This enabled us to ascertain the origin of the multi-thermal X-ray emission, disentangle the imprint of the SN on the remnant emission from the effects of the remnant interaction with the environment, and constrain the pre-supernova structure of the nebula.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Enhancing predictive capabilities in fusion burning plasmas through surrogate-based optimization in core transport solvers

Abstract This work presents the PORTALS framework (Rodriguez-Fernandez et al 2022 Nucl. Fusion 62 076036), which leverages surrogate modeling and optimization techniques to enable the prediction of core plasma profiles and performance with nonlinear gyrokinetic simulations at significantly reduced cost, with no loss of accuracy. The efficiency of PORTALS is benchmarked against standard methods, and its full potential is demonstrated on a unique, simultaneous 5-channel (electron temperature, ion temperature, electron density, impurity density and angular rotation) prediction of steady-state profiles in a DIII-D ITER Similar Shape plasma with GPU-accelerated, nonlinear CGYRO (Candy et al 2016 J. Comput. Phys. 324 73–93). This paper also provides general guidelines for accurate performance predictions in burning plasmas and the impact of transport modeling in fusion pilot plants studies.

Physics↗

DOE OSTI2026

Impact of n > 1 neoclassical tearing modes on fast ions, plasma rotation, and the onset of disruptive tearing modes in DIII-D ITER baseline scenario

We present integrated TRANSP-kick analyses quantitatively characterizing how n > 1 magnetic islands redistribute fast ions (FIs) and modify momentum balance in low-torque DIII-D H-mode scenarios operated with the ITER normalized parameter set and shape (ITER baseline scenario, or IBS). In this plasma scenario, disruptive neoclassical tearing modes (NTMs) are most commonly seeded by nonlinear 3-wave coupling when the differential rotation between the q = 1 and q = 2 surfaces ($δf_{1, 2}$) approaches zero. Analysis of a DIII-D IBS database of shots unstable to the 2/1 NTM demonstrates that the flattening rotation profile is correlated with n > 1 NTM amplitude growth, with a strong drop in $δf_{1, 2}$ occurring when the radial magnetic perturbation amplitude at the rational surface ($δB$ r s ) is estimated to be about 20 G. The interpretive TRANSP-kick simulations show that the experimentally observed reduction in core rotation is due to the fast-ion kicks. Nonlinearity in momentum losses versus NTM amplitude is found to be correlated with overlap of FI island chains, occurring when $δB$ r s is about 35 G, in rough agreement with the experimental results. This agreement suggests the primary mechanism for the conductive momentum loss in the core is due to chaotic FI orbits and FI losses developing from overlapping resonant FI island chains.

ITER baseline scenario↗

DOE OSTI2024

Fate of supernova progenitors in massive binary systems

ABSTRACT How massive stars end their lives depends on the core mass, core angular momentum, and hydrogen envelopes at death. However, these key physical facets of stellar evolution can be severely affected by binary interactions. In turn, the effectiveness of binary interactions itself varies greatly depending on the initial conditions of the binaries, making the situation much more complex. We investigate systematically how binary interactions influence core–collapse progenitors and their fates. Binary evolution simulations are performed to survey the parameter space of supernova progenitors in solar metallicity binary systems and to delineate major evolutionary paths. We first study fixed binary mass ratios ($q=M_2/M_1$ = 0.5, 0.7, and 0.9) to elucidate the impacts of initial mass and initial separation on the outcomes, treating separately Type Ibc supernova, Type II supernova, accretion-induced collapse (AIC), rapidly rotating supernova (Ibc-R), black hole formation, and long gamma ray burst (long GRB). We then conduct 12 binary population synthesis model calculations, varying the initial condition distributions and binary evolution parameters, to estimate various supernova fractions. We obtain a Milky Way supernova rate $R_{\rm SN} = (1.78$–$2.47) \times 10^{-2} \, {\rm yr}^{-1}$ which is consistent with observations. We find the rates of AIC, Ibc-R, and long GRB to be $\sim 1/100$ the rate of regular supernovae. Our estimated long GRB rates are higher than the observed long GRB rate and close to the low luminosity GRB rate, although care must be taken considering our models are computed with solar metallicity. Furthering binary modelling and improving the inputs one by one will enable more detailed studies of these and other transients associated with massive stars.

Astronomy & Astrophysics↗

DOE OSTI2023

Design and Optimization of High-frequency Transformer for Isolated Single-Stage Three-Phase AC/DC Converter using Bidirectional Switches

This paper presents the design and optimization of the high-frequency transformer for an isolated single-stage threephase AC/DC converter enabled by the 4H-SiC BiDirectional Field Effect Transistor (BiDFET). Non-dominated Sorting Genetic Algorithm II (NSGA-II) is used to perform a multiobjective optimization to minimize loss, weight, and volume. A 20 kW, 50 kHz hardware prototype based on the selected optimal point is characterized by a power amplifier. The finite element analysis simulation results are also presented to validate the core magnetic flux density and winding electric field strength. The experimental prototype was tested at 800 Vdc/480 Vrms at 10 kW rated power.

BiDFET, High-frequency transformer, Multiobjective↗

DOE OSTI2022

Role of Three-Dimensional Swirl in Forced Convection Heat Transfer Enhancement in Wavy-Plate-Fin Channels

The influence of wall-corrugation-induced swirl flow on enhanced forced convection in wavy-plate-fin cores has been investigated. Three-dimensional computational simulations were carried out for steady-state periodically developed air flow (Pr ~ 0.71; 50 ≤ Re ≤ 4000) with channel walls subject to constant-uniform temperature conditions. The recirculation that develops in the wall troughs and grows to have an axially helical character is scaled by the Swirl number Sw. As Sw increases with higher flowrate and/or corrugation severity, tornado-shaped vortices appear in the wave trough region midway of the interfin channel height, then extend longitudinally to encompass majority of the flow channel. The local wall-shear and heat transfer coefficient variations indicate that boundary-layer thinning upstream of the wave peak aids in intensifying momentum and heat transfer. However, the flow recirculation in wall trough impedes heat transfer at low Sw due to flow stagnation but promotes it at high Sw because of the vortices-induced augmented fluid mixing. The effects of this secondary flow are quantified by Φf(or j), which is seen to increase log-linearly as fin corrugation aspect ratio γ and/or fin spacing ratio ζ increases; the influence of cross section aspect ratio α is marginal. Moreover, the pressure drag penalty due to swirl critically affects overall pressure loss, and its proportion remains nearly constant when α varies, but grows as Sw, γ, and/or ζ increases and can be as much as 80% of the total pressure drop.

Engineering↗

DOE OSTI2012

Simulations of plasma behavior during pellet injection in ITER

Plasma behavior during pellet injection in ITER is investigated using a 1.5D BALDUR integrated predictive modeling code. In these simulations, the pellet ablation is described using the neutral gas shielding (NGS) model developed by Parks and Turnbull [Phys. Fluids 21, 1735 (1978)]. The NGS pellet ablation model that includes the {nabla}B drift effect is coupled with a plasma core transport model, which is a combination of an MMM95 anomalous transport model and an NCLASS neoclassical transport model. The combination of core transport models, together with pellet model, is used to simulate the time evolution of plasma current, ion and electron temperatures, and density profiles for ITER standard type-I ELMy H-mode discharges during the pellet injection. It is found that the injection of pellet can result in either enhancement or degradation of plasma performance. The {nabla}B drift effect on the pellet deposition is very strong in ITER. The plasma density with high field side pellets, which favorable with the {nabla}B drift effect, is much higher and pellet can penetrate much deeper than that with low field side pellets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

Thermodynamics conditions of matter in neutron star mergers

Matter in neutron star collisions reaches densities up to few times the nuclear saturation threshold, ρ0 and temperatures up to one hundred MeV. Understanding the structure and composition of such matter requires many-body non-perturbative calculations that are currently highly uncertain. Unique constraints on the neutron star matter are provided by gravitational-wave observations aided by numerical relativity simulations. In this work, we explore the thermodynamical conditions of matter along the merger dynamics. Here we consider 3 microphysical equations of state and numerical relativity simulations including approximate neutrino transport. The neutron star cores collision and their multiple bounces heat the initially cold matter to several tens of MeV. Streams of hot matter with initial densities ~1-2ρ 0 move outwards and cool due to decompression and neutrino emission. The merger can result in a neutron star remnant with densities up to 3-5ρ 0 and temperatures ~50 MeV. The highest temperatures are confined in an approximately spherical annulus at densities ~ρ 0 . Such temperatures favour positron-neutron capture thus leading to a neutrino emission dominated by electron antineutrinos. We study the impact of trapped neutrinos on the remnant matter’s pressure, electron fraction and temperature and find that it has a negligible effect. Disks around neutron star or black hole remnant are neutron rich and not isentropic, but they differ in size, entropy and lepton fraction depending on the nature of the central object. In the presence of a black hole, disks are smaller and mostly transparent to neutrinos; in presence of a massive neutron star, they are more massive, geometrically and optically thick.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Critical Phenomena in Driven Granular Matter: Jamming and Glassy Behavior - Final Report

Granular materials, such as powders, seeds, grains, sand, rocks, etc., are ubiquitous both in nature and in industrial processes. At the scale of individual grains, granular systems are particularly simple: particles interact only when they touch. But when viewed in the aggregate, granular systems can display complex behavior. In particular, as the volume packing fraction of the grains increases, the system undergoes a jamming transition from a flowing liquid to a disordered but rigid solid. We study the critical behavior of such systems near the jamming transition using numerical simulations of a simple model of soft-core, bidisperse, frictionless disks in two dimensions. We seek to understand the structural and transport properties of such systems under a variety of physical perturbations such as steady state shear driven flow, and finite thermal fluctuations.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Milestone M1 Report: HBM2/3 Evaluation on Many-core CPU WBS 2.4, Milestone ECP-MT-1000

In HIHE01-1, "Evaluate a PathForward/Facilities memory-relevant performance study/analysis," we conducted a focused study on the performance differences between HBM2 and HBM3 as revealed through execution of representative benchmarks. We used measurements on an existing many-core system, Knight's Landing (KNL), to calibrate simulator settings, and then performed Structural Simulation Toolkit (SST) simulations of KNL-like CPUs that access future high bandwidth memories. This report documents our findings.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

The Aeras Next Generation Global Atmosphere Model

The Next Generation Global Atmosphere Model LDRD project developed a suite of atmosphere models: a shallow water model, an x-z hydrostatic model, and a 3D hydrostatic model, by using Albany, a finite element code. Albany provides access to a large suite of leading-edge Sandia high-performance computing technologies enabled by Trilinos, Dakota, and Sierra. The next-generation capabilities most relevant to a global atmosphere model are performance portability and embedded uncertainty quantification (UQ). Performance portability is the capability for a single code base to run efficiently on diverse set of advanced computing architectures, such as multi-core threading or GPUs. Embedded UQ refers to simulation algorithms that have been modified to aid in the quantifying of uncertainties. In our case, this means running multiple samples for an ensemble concurrently, and reaping certain performance benefits. We demonstrate the effectiveness of these approaches here as a prelude to introducing them into ACME.

54 ENVIRONMENTAL SCIENCES↗