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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

A Study of the Response of Deep Tropical Clouds to Mesoscale Processes: Sensitivities to Microphysics, Radiation, and Surface Fluxes - Part 2

The Goddard Cumulus Ensemble (GCE) model is used to examine the sensitivities of surface fluxes, explicit radiation, and ice microphysical processes on multi-day simulations of deep tropical convection over the Tropical Ocean Global Atmosphere Coupled Ocean-Atmosphere Response Experiment (TOGA COARE). The simulations incorporate large-scale advective temperature and moisture forcing, as well as large-scale momentum, that are updated every time step on a periodic lateral boundary grid. This study shows that when surface fluxes are eliminated, the mean atmosphere is much cooler and drier, convection and CAPE are much weaker, precipitation is less, and cloud coverage in stratiform regions much greater. Surface fluxes using the TOGA COARE flux algorithm are weaker than with the aerodynamic formulation, but closer to the observed fluxes. In addition, similar trends noted above for the case without surface fluxes are produced for the TOGA flux case, albeit to a much lesser extent. The elimination of explicit shortwave and longwave radiation is found to have only minimal effects on the mean thermodynamics, convection, and precipitation. However explicit radiation does have a significant impact on cloud temperatures and structure above 200 mb and on the overall mean vertical circulation. The removal of ice processes produces major changes in the structure of the cloud. Much of the liquid water is transported aloft and into anvils above the melting layer (600 mb), leaving narrow, but intense bands of rainfall in convective regions. The elimination of melting processes leads to greater hydrometeor mass below the melting layer, and produces a much warmer and moister boundary layer, leading to a greater mean CAPE. Finally, the elimination of the graupel species has only a small impact on mean total precipitation, thermodynamics, and dynamics of the simulation, but does produce much greater snow mass just above the melting layer. Some of these results differ from previous CRM studies of tropical systems, which is likely due to the type of simulated system, total time integration, and model setup.

Johnson, Daniel↗
DOE OSTI2022

Phase Field Dislocation Dynamics (PFDD) version 2.x

This disclosure is for version 2.x of a mesoscale model called Phase Field Dislocation Dynamics (PFDD). PFDD is used for investigating deformation in nanoscale (grain sizes of ~300 nm and less) materials, such as metals and alloys. This approach models the motion and interaction of individual defects, namely dislocations, in the material using scalar-valued phase field variables, also called order parameters. The system is evolved through energy minimization thus the model calculates the total energy density in terms of the phase field variables. The energy minimization is completed using the Ginzburg-Landau equation, and is implemented with explicit time integration. The total system energy can be comprised of several terms, including the strain energy (which describes dislocation-dislocation interactions), the energy due to an applied stress (dislocation interactions with the applied stress), and a core/lattice (perfect dislocations) or generalized stacking fault (partial dislocations) energy (described the dislocation core structure). The latter term in particular may vary based on the crystal structure being modeled and is typically informed using lower length scale (e.g., atomistic) approaches, although no such (atomistic) calculations are completed within the PFDD algorithm. This basic formulation was previously reviewed by Los Alamos National Laboratory and released under license number C17113. This previously reviewed version we will henceforth refer to as PFDD v1.0. PFDD v1.0 consisted of 2 codes (one parallel and one serial) plus input files, all written in the C language. This new disclosure is addressing the next versions of the PFDD, versions 2.x. There have been several enhancements of PFDD v1.0, which are described here and included in the attached code, which we will refer to as PFDD v2.0. There are also several new features described here that are either planned or already in process and are expected to be subsequent releases, i.e., v2.1, v2.2, ...v2.x.

Hunter, Abigail↗
DOE OSTI2020

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Mesoscale Variations of Biogeochemical Properties in the Sargasso Sea

A mesoscale resolution biogeochemical survey was carried out in the vicinity of the U.S. Joint Global Ocean Flux Study Bermuda Atlantic Time-series Study (BATS) site during the summer of 1996. Real-time nowcasting and forecasting of the flow field facilitated adaptive sampling of several eddy features in the area. Variations in upper ocean nutrient and pigment distributions were largely controlled by vertical isopycnal displacements associated with the mesoscale field. Shoaling density surfaces tended to introduce cold, nutrient-rich water into the euphotic zone, while deepening isopycnals displaced nutrient-depleted water downward. Chlorophyll concentration was generally enhanced in the former case and reduced in the latter. Eddy-induced upwelling at the base of the euphotic zone was affected by features of two different types captured in this survey-, (1) a typical mid-ocean cyclone in which doming of the main thermocline raised the near-surface stratification upward and (2) a mode water eddy composed of a thick lens of 18C water, which pushed up the seasonal thermocline and depressed the main thermocline. Model hindcasts using all available data provide a four-dimensional context in which to interpret temporal trends at the BATS site and two other locations during the 2 weeks subsequent to the survey. Observed changes in near-surface structure at the BATS site included shoaling isopycnals, increased nutrient availability at the base of the euphotic zone, and enhanced chlorophyll concentration within the cuphotic zone. These trends are explicable in terms of a newly formed cyclone that impinged upon the site during this time period. These observations reveal that eddy upwelling has a demonstrable impact on the way in which the nitrate-density relationship changes with depth from the aphotic zone into the euphotic zone. A similar transition is present in the BATS record, suggesting that eddy-driven upwelling events are present in the time series of upper ocean biogeochemical properties. The variability in main thermocline temperature and nitrate in this synoptic spatial survey spans the range observed in these quantities in the 10-year time series available at BATS to date (1988-1998).

McGillicuddy, D. J.↗
NASA NTRS1999

Mesoscale Variations of Biogeochemical Properties in the Sargasso Sea

A mesoscale resolution biogeochemical survey was carried out in the vicinity of the US Joint Global Ocean Flux Study Bermuda Atlantic Time-Series Study (BATS) site during the summer of 1996. Real-time nowcasting and forecasting of the flow field facilitated adaptive sampling of several eddy features in the area. Variations in upper ocean nutrient and pigment distributions were largely controlled by vertical isopycnal displacements associated with the mesoscale field. Shoaling density surfaces tended to introduce cold, nutrient-rich water into the euphotic zone, while deepening isopycnals displaced nutrient-depleted water downward. Chlorophyll concentration was generally enhanced in the former case and reduced in the latter. Eddy-induced upwelling at the base of the euphotic zone was affected by features of two different types captured in this survey: (1) a typical mid-ocean cyclone in which doming of the main thermocline raised the near-surface stratification upward; and (2) a mode water eddy composed of a thick lens of 18 C water, which pushed up the seasonal thermocline and depressed the main thermocline. Model hindcasts using all available data provide a four-dimensional context in which to interpret temporal trends at the BATS site and two other locations during the two weeks subsequent to the survey. Observed changes in near-surface structure at the BATS site included shoaling iscpycnals, increased nutrient availability at the base of the euphotic zone, and enhanced chlorophyll concentration within the euphotic zone. These trends are explicable in terms of a newly formed cyclone that impinged upon the site during this time period. These observations reveal that eddy upwelling has a demonstrable impact on the way in which the nitrate-density relationship changes with depth from the aphotic zone into the euphotic zone. A similar transition is present in the BATS record, suggesting that eddy-driven upwelling events are present in the time series of upper ocean biogeochemical properties. The variability in main thermocline temperature and nitrate in this synoptic spatial survey spans the range observed in these quantities in the 10-year time series available at BATS to date (1988-1998).

McGillicuddy Dennis J., Jr.↗
DOE OSTI2025

Resolving Mesoscale Convective Systems: Grid Spacing Sensitivity in the Tropics and Midlatitudes

Abstract Mesoscale convective systems (MCSs) are a critical global water cycle component and drive extreme precipitation events in tropical and midlatitude regions. However, simulating deep convection remains challenging for modern numerical weather and climate models due to the complex interactions of processes from microscales to synoptic scales. Recent models with kilometer‐scale horizontal grid spacings offer notable improvements in simulating deep convection compared to coarser‐resolution models. Still, deficiencies in representing key physical processes, such as entrainment, lead to systematic biases. Additionally, evaluating model outputs using process‐oriented observational data remain difficult. This study presents an ensemble of MCS simulations with spanning the deep convective gray zone ( from 12 km to 125 m) in the Southern Great Plains of the U.S. and the Amazon Basin. Comparing these simulations with Atmospheric Radiation Measurement (ARM) wind profiler observations, we find greater sensitivity in the Amazon Basin compared to the Great Plains. Convective drafts converge structurally at sub‐kilometer scales, but some deficiencies remain. In both regions, simulated up and downdrafts are too deep and extreme downdrafts are not strong enough. Furthermore, Amazonian updrafts are too strong. Overall, we observe higher sensitivity in the tropics, including an artificial buildup in vertical kinetic energy at scales of , suggesting a need for 250 m in this region. Nevertheless, bulk convergence—agreement of storm‐average statistics—is achievable with kilometer‐scale simulations within a 10% error margin with 1 km providing a good balance between accuracy and computational cost.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Impact of Assimilating AIRS Cloud-Cleared Radiances on Atmospheric Dynamics and Boundary Layer Height at High Latitudes

High latitude weather forecasts, on scales ranging from mesoscale to synoptic, present difficulties due, in part, to the sparsity of conventional observations. In addition, the prevalence of extended low-level stratus cloud cover limits the use of infrared data, which are operationally assimilated only in areas unaffected by clouds. Use of cloud-cleared AIRS (Atmospheric Infrared Sounder) radiances (AIRS CCR), allows the assimilation of infrared information in cloudy regions, permitting data ingestion in regions usually undersampled. This study explores the sensitivity of planetary boundary layer height and related atmospheric dynamics to the assimilation of these data in the Goddard Earth Observing System (GEOS, version 5) data assimilation and forecast system during the boreal fall 2014 season using observing system experiments (OSEs). Examined here are comparisons between the current, operational approach of assimilating AIRS clear-sky radiances against the assimilation of CCR. Assimilation of hyperspectral infrared information from AIRS over the Arctic region slightly modifies the lower midtropospheric temperature structure, which in turn contributes to adjustments in geopotential height, affecting the baroclinic instability properties over the entire hemisphere and explaining the overall improvement in global forecast skill.

McGrath-Spangler, E. L.↗
DOE OSTI2022

Molecular dynamics studies of grain boundary mobility and anisotropy in BCC γ-uranium

Grain morphologies such as grain size and aspect ratio in uranium-based metallic fuels are important microstructural features that can impact various fuel performance properties such as fission-gas-induced swelling, thermal transport, high burnup structure formation, and radiation resistance. Accurate prediction of the fuel grain morphologies requires knowledge of critical grain growth parameters such as grain boundary (GB) mobility and anisotropy. In this work, molecular dynamics simulations were performed to study the GB mobility and its anisotropy in pure body-centered-cubic (BCC) γ uranium. Nine GBs with different combinations of misorientation angles (20°, 30°, 45°) and rotation axes (<100>, <110>, <111>), as well as an additional <111> 38.2° GB were studied using three interatomic potentials. Here, it is found that the GB mobility anisotropy has complex trends, depending on both rotation axis and misorientation. However, in general the <110> rotation axis has the fastest GB mobility at the same misorientation. The results of this work can be used as not only baselines for future studies of GB mobility in uranium-based alloys such as uranium-molybdenum (U-Mo) fuels, but also input for mesoscale modeling of grain growth in uranium-based alloys.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Inverse methods for design of soft materials

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide a systematic means for navigating their inherently high-dimensional design spaces to create materials with targeted properties. Furthermore, while multiple physically motivated inverse strategies have been successfully implemented in silico, their translation to guiding experimental materials discovery has thus far been limited to a handful of proof-of-concept studies. In this perspective, we discuss recent advances in inverse methods for design of soft materials that address two challenges: (1) methodological limitations that prevent such approaches from satisfying design constraints and (2) computational challenges that limit the size and complexity of systems that can be addressed. Strategies that leverage machine learning have proven particularly effective, including methods to discover order parameters that characterize complex structural motifs and schemes to efficiently compute macroscopic properties from the underlying structure. We also highlight promising opportunities to improve the experimental realizability of materials designed computationally, including discovery of materials with functionality at multiple thermodynamic states, design of externally directed assembly protocols that are simple to implement in experiments, and strategies to improve the accuracy and computational efficiency of experimentally relevant models.

36 MATERIALS SCIENCE↗
NASA NTRS2003

A Numerical Study of Hurricane Erin (2001): Model Verification and Storm Evolution - Part 1

The Pennsylvania State University-National Center for Atmospheric Research mesoscale model MM5 is used to simulate Hurricane Erin (2001) at high resolution (4-km spacing) from its early development as a tropical depression on 7 September 2001, through a period of rapid intensification into a strong hurricane (8-9 September), and finally into a stage during which it maintains its intensity on 10 September. These three stages of development, intensification, and maintenance in the simulation are in good agreement with the observed evolution of Erin. The simulation shows that during the development and early portions of the intensification stages, intensification is favored because the environmental wind shear is weak and the system moves over a warm tongue of water. As Erin intensifies, the wind'shear gradually increases with the approach of an upper-level trough and strengthening of a low-level high pressure system. By 10 September, the wind shear peaks and begins to decrease, the storm moves over slightly cooler waters, and the intensification ends. Important structural changes occur at this time as the outer precipitation shift from the northeastern and eastern sides to the western side of the eye and precipitation begins to surround the entire eye to initiate the development of a secondary wind maximum and an outer eyewall. The simulation is used to investigate the role of vertical wind shear in the changes of the precipitation structure that took place between 9-10 September by examining the effects of both storm-relative flow changes and changes in the shear-induced tilt. Qualitative agreement is found between the divergence pattern and advection of vorticity by the relative flow with convergence (divergence) generally associated with asymmetric inflow (outflow) in the eyewall region. The shift in the outer precipitation is consistent with a shift in the low-level relative inflow from the northeastern to the northwestern side of the storm. The changes in the relative flow are associated with changes in the winds as the hurricane moves relative to the upper tough and the low-level high pressure system. Examination of the shear-induced tilt of the vortex shows that the change in the tilt direction is greater than that of the shear direction as the tilt shifts from a northerly orientation to northwesterly. Consistent with theory for adiabatic vortices, the maximum low-level convergence and upper-level divergence (and the maximum upward motion) occurs in the direction of tilt. Consequently, both mechanisms may play roles in the changes in the precipitation pattern.

Wu, Liquang↗
NASA NTRS2006

A Numerical Study of Hurricane Erin (2001): Model Verification and Storm Evolution - Part 1

The fifth-generation Pennsylvania State University National Center for Atmospheric Research (PSU NCAR) Mesoscale Model (MM5) is used to simulate Hurricane Erin (2001) at high resolution (4-km spacing) from its early development as a tropical depression on 7 September 2001, through a period of rapid intensification into a strong hurricane (8 9 September), and finally into a stage during which it maintains its intensity on 10 September. These three stages of formation, intensification, and maintenance in the simulation are in good agreement with the observed evolution of Erin. The simulation shows that during the formation and early portions of the intensification stages, intensification is favored because the environmental wind shear is weak and the system moves over a warm tongue of water. As Erin intensifies, the wind shear gradually increases with the approach of an upper-level trough and strengthening of a low-level high pressure system. By 10 September, the wind shear peaks and begins to decrease, the storm moves over slightly cooler waters, and the intensification ends. Important structural changes occur at this time as the outer precipitation shifts from the northeastern and eastern sides to the western side of the eye. A secondary wind maximum and an outer eyewall begin to develop as precipitation begins to surround the entire eye. The simulation is used to investigate the role of vertical wind shear in the changes of the precipitation structure that took place between 9 and 10 September by examining the effects of changes in storm-relative flow and changes in the shear-induced tilt. Qualitative agreement is found between the divergence pattern and advection of vorticity by the relative flow with convergence (divergence) generally associated with asymmetric inflow (outflow) in the eyewall region. The shift in the outer precipitation is consistent with a shift in the low-level relative inflow from the northeastern to the northwestern side of the storm. The changes in the relative flow are associated with changes in the environmental winds as the hurricane moves relative to the upper trough and the low-level high pressure system. Examination of the shear-induced tilt of the vortex shows that the change in the tilt direction is greater than that of the shear direction as the tilt shifts from a northerly orientation to northwesterly. Consistent with theory for adiabatic vortices, the maximum low-level convergence and upper-level divergence (and the maximum upward motion) occurs in the direction of tilt. Consequently, both mechanisms may play roles in the changes in the precipitation pattern.

Wu, Liguang↗
DOE OSTI2023

Mechanisms of heat flux across the Southern Greenland continental shelf in 1/10° and 1/12° ocean/sea ice simulations

The increased presence of warm Atlantic water on the Greenland continental shelf has been connected to the accelerated melting of the Greenland Ice Sheet, particularly in the southwest and southeast shelf regions. Results from two high-resolution coupled ocean-sea ice simulations that utilized either the 1/10-degree Parallel Ocean Program (POP) or the 1/12-degree HYbrid Coordinate Ocean Model (HYCOM) are used to understand the flux of heat on and off the southern Greenland shelf. The analysis reveals that the region of greatest heat flux onto the shelf is southeast Greenland. On the southwestern shelf, heat is mainly exported from the shelf to the interior basins. We identify differences in the shelf break current structure and on-shelf heat content between the two simulations. Just south of the Denmark strait, there is a seasonally persistent pattern of multi-day variability in the cross-shelf heat flux in both simulations. In the POP simulation, this high-frequency signal results in net on-shore heat flux. In the HYCOM simulation, the signal is weaker and results in net off-shelf heat flux. This variability is consistent with Denmark Strait Overflow eddies traveling along the shelf break.

58 GEOSCIENCES↗
DOE OSTI2024

Aircraft observations in a tropical supercluster over the equatorial Indian Ocean during MISO-BOB field campaign

The Monsoon Intra-Seasonal Oscillations in the Bay of Bengal (MISO-BOB) field campaign was conducted in the Indian Ocean during the 2018 and 2019 summer monsoon seasons. WC-130J aircraft of the 53rd Weather Reconnaissance Squadron of the US Air Force participated in the campaign in June 2018. The dropsonde observations across a tropical supercluster showed zonal wind variations in association with the structure of the convectively coupled Kelvin wave (CCKW). Within the supercluster, easterlies (westerlies) were observed in the upper (lower) troposphere; this transformation occurred just below the 0° C level. The cold pool had an easterly component throughout, and it was coldest (by 2.5° C) at the center of the supercluster, deepest (~ 1000 m) at its rear/western end, and shallowest (~ 300 m) at the front/eastern end. The level of free convection (LFC) at the front end was at 897 m altitude. At the eastern flank of the supercluster, zonal convergence in the lower troposphere occurred between 500-1500 m levels above the surface between the westerlies within the supercluster and opposing ambient easterlies. Thus, the uplifting of conditionally unstable air parcels above LFC to the east of the supercluster was likely to occur due to this convergence rather than the cold pool influence. Conversely, the western flank of the supercluster had low-level zonal divergence. These observations support the notion of ‘self-similarity’ among the mesoscale convective systems and large-scale waves.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2001

Application of HARLIE Measurements in Mesoscale Studies: Measurements of Aerosol Backscatter and Winds During A Gust Front

Lidar atmospheric systems have required large telescope for receiving atmospheric backscatter signals. Thus, the relative complexity in size and ease of operation has limited their wider use in the atmospheric science and meteorology community. The Holographic Airborne Rotating Lidar Instrument Experiment (HARLIE) uses a scanning holographic receiver and demonstrates that these issues can be overcome. HARLIE participated at the DOE-ARM Southern Great Plains site (CART) during the Water Vapor Intensive Operation Period (WVIOP2000) held September-October 2000. It provided exceptional high temporal and spatial resolution measurements of aerosol and cloud backscatter in three dimensions. HARLIE recorded over 110 hours of data were recorded on 16 days between 17 September and 6 October 2000. Placed in a ground-based trailer for upward looking scanning measurements of clouds and aerosols, HARLIE provided a unique record of time-resolved atmospheric backscatter at 1-micron wavelength. The conical scanning lidar measures atmospheric backscatter on the surface of an inverted 90 degree (full angle) cone up to an altitude of 20 km, 360-degree scans having spatial resolutions of 20 meters in the vertical and 1 degree in azimuth were obtained every 36 seconds during the daily, operating period. In this study we present highlights of HARLIE-based measurements of the boundary layer and cloud parameters as well as atmospheric wind vectors where there is sufficiently resolved structure in the backscatter. In particular we present data and discussions from a bore-front case observed on 23 September 2000.

Demoz, Belay↗
DOE OSTI2021

Patternable Mesoporous Thin Film Quantum Materials via Block Copolymer Self-Assembly: An Emergent Technology?

Recent developments in quantum materials hold promise for revolutionizing energy and information technologies. The use of soft matter self-assembly, for example, by employing block copolymers (BCPs) as structure directing or templating agents, offers facile pathways toward quantum metamaterials with highly tunable mesostructures via scalable solution processing. Here, we report the preparation of patternable mesoporous niobium carbonitride-type thin film superconductors through spin-coating of a hybrid solution containing an amphiphilic BCP swollen by niobia sol precursors and subsequent thermal processing in combination with photolithography. Spin-coated as-made BCP-niobia hybrid thin films on silicon substrates after optional photolithographic definition are heated in air to produce a porous oxide, and subsequently converted in a multistep process to carbonitrides via treatment with high temperatures in reactive gases including ammonia. Grazing incidence small-angle X-ray scattering suggests the presence of ordered mesostructures in as-made BCP-niobia films without further annealing, consistent with a distorted alternating gyroid morphology that is retained upon thermal treatments. Wide-angle X-ray scattering confirms the synthesis of phase-pure niobium carbonitride nanocrystals with rock-salt lattices within the mesoscale networks. Electrical transport measurements of unpatterned thin films show initial exponential rise in resistivity characteristic of thermal activation in granular systems down to 12.8 K, at which point resistivity drops to zero into a superconducting state. Magnetoresistance measurements determine the superconducting upper critical field to be over 16 T, demonstrating material quality on par with niobium carbonitrides obtained from traditional solid-state synthesis methods. Here. we discuss how such cost-effective and scalable solution-based quantum materials fabrication approaches may be integrated into existing microelectronics processing, promising the emergence of a technology with tremendous academic and industrial potential by combining the capabilities of soft matter self-assembly with quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Planar Hall Driven Torque in a Ferromagnet/Nonmagnet/Ferromagnet System

An important goal of spintronics is to covert a charge current into a spin current with a controlled spin polarization that can exert torques on an adjacent magnetic layer. Here we demonstrate such torques in a two ferromagnet system. A CoNi multilayer is used as a spin current source in a sample with structure CoNi/Au/CoFeB. Spin torque ferromagnetic resonance is used to measure the torque on the CoFeB layer. The response as a function of the applied field angle and current is consistent with the symmetry expected for a torque produced by the planar Hall effect originating in CoNi. We find the strength of this effect to be comparable to that of the spin Hall effect in platinum, indicating that the planar Hall effect holds potential as a spin current source with a controllable polarization direction.

ferromagnetic resonance↗
DOE OSTI2024

Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project (ECP) has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing (HPC) architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and PROGRESS/BML libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from atomistic, mesoscale, continuum, through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate separation of concerns and directly support science runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Novel method to control explosive shock sensitivity: Formulations, experiments and modeling

The microstructure of a heterogeneous high explosive (HE) affects its shock initiation sensitivity and detonation performance. Alteration of the void content and/or void structure (i.e., bulk heating or mechanical damage) therefore changes the shock initiation behavior. Controlling and predicting the change in shock sensitivity after an HE has undergone microstructural changes addresses an important and challenging goal for the design and understanding of novel energetic material formulations. In this study, we aimed to develop HE systems to precisely tune shock sensitivity by a thermal treatment prior to use. Specifically, we incorporated a small fraction (1 wt% or less) of thermally expandable microspheres (TEMs) during the formulation process of various plastic-bonded explosives (PBX). TEMs typically consist of a thermoplastic acrylonitrile shell (10-50 µm diameter), which encapsulates an inert low boiling hydrocarbon. Upon heating, the TEMs expand as the shell softens while the hydrocarbon gasifies, increasing the internal pressure and expanding the particle by as much as 120 vol% (irreversibly). Here, we present our progress on shock sensitivity comparisons of HE formulations doped with TEMs after heating and expansion. Experiments, using Composition C-4 thermally cycled to 120°C, showed an increase in shock sensitivity. Additionally, mesoscale modeling revealed that the TEM itself does not act as a hotspot, but instead has a secondary effect on the response of nearby voids. We conclude that TEMs indeed do provide a method to tune shock sensitivity. Further, our results emphasize the non-uniformity of shock waves at the mesoscale, and that upstream defects influence the reactivity of downstream defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗