Results for “refinement” — Page 39

NASA NTRSDate not supplied

OVERFLOW Analysis of Supersonic Retropropulsion Testing on a Blunt Mars Entry Vehicle Concept

Supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle was simulated using the Overflow Computational Fluid Dynamics (CFD) solver. Two nozzle configurations were tested (1E and 1F) as a subset of the seven total configurations in the Descent System Study (DSS) testing campaign. A generalized, Adaptive Mesh Refinement (AMR) shock capturing and plume refinement technique was developed and calibrated for producing automatic and unique grid systems optimized for any given testing condition. Solution independence from grid resolution was determined by successively increasing grid refinement until asymptotic convergence of the mean aerodynamic loads was observed. Overflow Reynolds-averaged Navier-Stokes (RANS) solutions produced realistic SRP flow phenomena, including Mach disk normal shocks contained in high-thrust plumes and bow shock triple-points. Solutions for the 1E nozzle configuration were steady. Conversely, a subset of the 1F test conditions were unsteady and exhibited periodic, non-sinusoidal expansions and contractions of the streamwise-oriented plume, resulting in unsteady aerodynamic loads on the vehicle. Initial investigations into the effect of turbulence modeling fidelity demonstrated significant differences between the aerodynamic loads simulated with RANS and Detached Eddy Simulation (DES). Multiple flow mechanisms were identified as root causes of these differences, including bow shock shape augmentation and reduced entrainment due to reduced turbulence in the DES simulations. Initial comparisons of pitching moment control authority and aerodynamic drag performance between the tested nozzle configurations demonstrated that the 1E configuration may be more advantageous for the Mars Entry, Descent, and Landing (EDL) task.

Supersonic Retropropulsion↗

NASA NTRSDate not supplied

OVERFLOW Analysis of Supersonic Retropropulsion Testing on a Blunt Mars Entry Vehicle Concept

Supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle was simulated using the Overflow Computational Fluid Dynamics (CFD) solver. Two nozzle configurations were tested (1E and 1F) as a subset of the seven total configurations in the Descent System Study (DSS) testing campaign. A generalized, Adaptive Mesh Refinement (AMR) shock capturing and plume refinement technique was developed and calibrated for producing automatic and unique grid systems optimized for any given testing condition. Solution independence from grid resolution was determined by successively increasing grid refinement until asymptotic convergence of the mean aerodynamic loads was observed. Overflow Reynolds-averaged Navier-Stokes (RANS) solutions produced realistic SRP flow phenomena, including Mach disk normal shocks contained in high-thrust plumes and bow shock triple-points. Solutions for the 1E nozzle configuration were steady. Conversely, a subset of the 1F test conditions were unsteady and exhibited periodic, non-sinusoidal expansions and contractions of the streamwise-oriented plume, resulting in unsteady aerodynamic loads on the vehicle. Initial investigations into the effect of turbulence modeling fidelity demonstrated significant differences between the aerodynamic loads simulated with RANS and Detached Eddy Simulation (DES). Multiple flow mechanisms were identified as root causes of these differences, including bow shock shape augmentation and reduced entrainment due to reduced turbulence in the DES simulations. Initial comparisons of pitching moment control authority and aerodynamic drag performance between the tested nozzle configurations demonstrated that the 1E configuration may be more advantageous for the Mars Entry, Descent, and Landing (EDL) task.

Supersonic Retropropulsion↗

NASA NTRSDate not supplied

Space Needle Returns

STEP is imported into Engineering Sketch Pad. Some bodies where slightly scaled and translated in OpenCSM to create a manifold solid for the downstream meshing process. The braces at the base and columns around the core are omitted because their solids are malformed or created nonmanifold intersections. EGADS provides an initial tessellation of the surface. refine adapted the surface mesh to a curvature and feature size metric. TetGen initially filled the volume. The TetGen mesh is adapted to the Spalding Law of the Wall u+ with refine to provide the initial mesh for flow solution. Solution-based mesh adaptation is performed where FUN3D-FV computes the flow solution with the Reynolds-averaged Navier-Stokes equations coupled to the Spalart-Allmaras turbulence model. The freestream Mach number is 4 approaching 40° from the central axis of the Space Needle. The volume and surface mesh is adapted with refine to reduce estimated interpolation error in Mach number via the multiscale metric. The adapted mesh implicitly resolves the boundary layers, shocks, and expansions. The surface mesh is shown for the lee side with a slice through the volume on the left. Computational schlieren in the lower right shows density variations. A slice of the mesh is colored with Mach number in the upper right where mesh with freestream Mach number is not rendered. The volume mesh contains 64 million vertices. A NASA worm logo is sketched and extruded into a solid in OpenCSM. The worm is unioned to the Space Needle roof to produce the inset mesh image.

mesh↗

NASA NTRSDate not supplied

Mixed-element USM3D Contributions to the 4th AIAA High-Lift Prediction Workshop

This paper discusses results of the mixed-element USM3D (USM3D-ME) simulations performed for the 4th AIAA High-Lift Prediction Workshop. The workshop was separated into six Technical Focus Groups to investigate the impact of geometry modeling, grid, and computational methods for predicting high lift flows. This work was performed under the Fixed Grid RANS Technical Focus Group. The primary geometry selected for the workshop was the High-Lift Common Research Model. The performed simulations included a flap deflection study and both a grid refinement study and pitch sweep for the nominal flap deflection configuration. The results show that USM3D-ME RANS solutions, generally, tends to underpredict the lift coefficient and to predict a less negative pitching moment relative to the experimental data. The predicted drag coefficient values agree better with experiment for smaller angles of attack but were observed to be larger than experiment for the largest angle of attack simulated. The results of the grid refinement study demonstrated a lack of grid convergence for the provided grid family. The results of the grid refinement study are consistent with the submissions to the Fixed Grid and Mesh Adaptation Technical Focus Groups. Grid convergence for the provided grid family remains elusive for the international community. A 2D Multielement Airfoil configuration was included to enable a turbulence model verification study, which illustrated favorable agreement between USM3D-ME and the solutions provided by other flow solvers.

CFD↗

NASA NTRSDate not supplied

Mixed-Element USM3D Contributions to the 4th AIAA High-Lift Prediction Workshop

This paper discusses results of the mixed-element USM3D (USM3D-ME) simulations performed for the 4th AIAA High-Lift Prediction Workshop. The workshop was separated into six Technical Focus Groups to investigate the impact of geometry modeling, grid, and computational methods for predicting high lift flows. This work was performed under the Fixed Grid RANS Technical Focus Group. The primary geometry selected for the workshop was the High-Lift Common Research Model. The performed simulations included a flap deflection study and both a grid refinement study and pitch sweep for the nominal flap deflection configuration. The results show that USM3D-ME RANS solutions, generally, tends to underpredict the lift coefficient and to predict a less negative pitching moment relative to the experimental data. The predicted drag coefficient values agree better with experiment for smaller angles of attack but were observed to be larger than experiment for the largest angle of attack simulated. The results of the grid refinement study demonstrated a lack of grid convergence for the provided grid family. The results of the grid refinement study are consistent with the submissions to the Fixed Grid and Mesh Adaptation Technical Focus Groups. Grid convergence for the provided grid family remains elusive for the international community. A 2D Multielement Airfoil configuration was included to enable a turbulence model verification study, which illustrated favorable agreement between USM3D-ME and the solutions provided by other flow solvers.

CFD↗

NASA NTRS2022

Evaluating the Impact of Chemical Complexity and Horizontal Resolution on Tropospheric Ozone Over the Conterminous US With a Global Variable Resolution Chemistry Model

A new configuration of the Community Earth System Model (CESM)/Community Atmosphere Model with full chemistry (CAM-chem) supporting the capability of horizontal mesh refinement through the use of the spectral element (SE) dynamical core is developed and called CESM/CAM-chem-SE. Horizontal mesh refinement in CESM/CAM-chem-SE is unique and novel in that pollutants such as ozone are accurately represented at human exposure relevant scales while also directly including global feedbacks. CESM/CAM-chem-SE with mesh refinement down to ∼14 km over the conterminous US (CONUS) is the beginning of the Multi-Scale Infrastructure for Chemistry and Aerosols (MUSICAv0). Here MUSICAv0 is evaluated and used to better understand how horizontal resolution and chemical complexity impact ozone and ozone precursors over CONUS as compared to measurements from five aircraft campaigns, which occurred in 2013. This field campaign analysis demonstrates the importance of using finer horizontal resolution to accurately simulate ozone precursors such as nitrogen oxides and carbon monoxide. In general, the impact of using more complex chemistry on ozone and other oxidation products is more pronounced when using finer horizontal resolution where a larger number of chemical regimes are resolved. Large model biases for ozone near the surface remain in the Southeast US as compared to the aircraft observations even with updated chemistry and finer horizontal resolution. This suggests a need for adding the capability of replacing sections of global emission inventories with regional inventories, increasing the vertical resolution in the planetary boundary layer, and reducing model biases in meteorological variables such as temperature and clouds.

MUSICA↗

NASA NTRSDate not supplied

Analyzing the Impact of Lunar Dust on Astronaut Health – an Update to the Risk Modeling

INTRODUCTION Lunar dust exposure is an unavoidable hazard during lunar surface operations. Given the large number of surface EVAs expected to be performed during Artemis missions, it is critical that the incidence and extent of symptoms resulting from contact with lunar dust be fully understood in order to accurately predict the resources needed to treat Artemis astronauts. The purpose of this study will be to gather the latest data regarding the risk of and severity of symptoms associated with lunar dust exposure and refine the estimates of the impact of lunar dust on astronaut health for PRA models, both those in operational use and those currently being developed. METHODS The latest data on the pathophysiologic effects of lunar dust on humans will be gathered by querying the peer-reviewed literature as well as NASA technical documents. This data will be supplemented with discussions with hardware designers regarding methods used to mitigate exposure to lunar dust during lunar surface operations. Taken together, this data will be used to refine both the estimates for exposure to lunar dust for astronauts inside and outside lunar habitats, as well as provide evidence to guide estimates for the percentage of astronauts who are exposed to lunar dust who will be symptomatic. RESULTS Querying the peer-reviewed literature and NASA technical documents will begin in October of 2024, with the goal of codifying this information by the end of October. In parallel, discussions will begin with hardware engineering teams, also in October. Using the evidence found will help refine the estimate for resources needed to treat astronauts who exhibit symptoms from lunar dust exposure. DISCUSSION Lunar dust exposure is expected to be a major risk for upcoming exploration missions that include a lunar surface interval. Until recently, most of the information to inform the risk associated with lunar dust exposure has come from anecdotal evidence from Apollo astronauts about their symptoms while on the lunar surface; however, this evidence is sparse. Newer studies are now coming out, looking at the impact of lunar dust on human physiology, including studies on effects to the immune system. Additionally, there are new engineering efforts to attempt to mitigate the exposure to lunar dust from the space suits of astronauts returning to the lunar habitat after surface operations. Thus, developing an updated risk assessment, based on our current understanding of human physiology and our current resources for risk mitigation, is prudent to best estimate overall human health and performance risk for future Artemis missions. This project will lead to an updated and more accurate assessment of the risk of lunar dust exposure for exploration missions and will therefore allow mission planners to more accurately predict resources needed for these exploration-class missions.

D M Nusbaum↗

NASA NTRSDate not supplied

From Exploration Flight Test-1 to Artemis II--A NASA Langley's Orion Aerosciences Overview

The Orion Aerosciences program at NASA Langley has played a central role in advancing the aerodynamic and aeroheating prediction capabilities required for the Orion crew vehicle’s return from deep space. This presentation provides a technical overview of aerosciences contributions spanning Exploration Flight Test-1 (EFT-1), Artemis I, and the ongoing post-flight analysis of Artemis II. EFT-1 provided the first high-energy entry dataset for Orion, enabling critical validation of aerodynamic force and moment predictions, static and dynamic stability characteristics, and aeroheating environments at relevant flight Mach and Reynolds numbers. Flight-derived pressure data were used to refine the Flush Air Data System (FADS) methodology for atmospheric density reconstruction and to improve Best Estimated Trajectory (BET) solutions. The EFT-1 data also offered key insights into heat shield performance, including char layer recession, in-depth thermal response, and material retention behavior under flight conditions, informing updates to both thermal response models and uncertainty quantification practices. Building on EFT-1, Artemis I extended the database to true lunar-return conditions. Observations of heat shield performance, including localized char loss, bondline response, and recession variability, provided an unprecedented opportunity to reassess Thermal Protection System (TPS) and aeroheating modeling assumptions. Aerodynamic reconstruction efforts incorporated improved FADS calibration, enhanced atmospheric modeling, and refined force and moment databases to reduce trajectory and load uncertainties. Aeroheating comparisons between pre-flight predictions and flight data enabled targeted model updates, particularly in transitional flow environments and wake heating regions. For Artemis II, these lessons were systematically incorporated into the pre-flight prediction process. Updates included refined aerodynamic databases anchored to flight-validated corrections, improved density estimation and BET methodologies using enhanced database interpolation algorithm and FADS modeling, and revised aeroheating design environments informed by Artemis I material response observations. By the time of the workshop, Artemis II post-flight analysis will be underway, and preliminary findings will be presented where available, including early comparisons of aerodynamic reconstruction, atmospheric density estimation, and thermal protection system performance relative to updated predictions. Collectively, this body of work is a testament to the dedicated and multidisciplinary team whose sustained efforts have contributed to the program’s success and to the progressive maturation of Orion aerosciences modeling through numerical modeling, ground and flight data assimilation. The integrated advancement of aerodynamics, trajectory reconstruction, FADS-based density estimation, and aeroheating analysis has reduced predictive uncertainty and strengthened confidence for future crewed lunar and deep-space missions.

Orion↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2026

Hydrogeological assessment of CO2 containment assurance and wellbore integrity at a Gulf Coast storage site

Abstract A large-scale carbon capture and storage (CCS) initiative on the Texas Gulf Coast serves as a premier demonstration of the U.S. Department of Energy’s CarbonSAFE program. Targeting deep saline formations, specifically Oligo-Miocene deltaic sequences, the project aims to establish technical and commercial viability for geologic CO2 storage within a major industrial corridor. This study provides a rigorous hydrogeological assessment to support Class VI permitting by quantifying the high degree of containment security. Utilizing a compositional reservoir simulator, we developed a suite of 27 distinct simulation cases to evaluate vertical plume dynamics near both planned injection wells and proximal legacy infrastructure. To ensure numerical accuracy near wellbores, we implemented a refined mesh strategy, determining that a 5.6 ft × 5.6 ft grid refinement offered the optimal balance between computational efficiency and descriptive precision. The modeling framework utilized a systematic sensitivity-based approach to evaluate the mechanical redundancy of the subsurface system by performing a bounding analysis of wellbore interfaces against hypothetical high-permeability microannuli. By systematically isolating competing physical drivers, including permeability, porosity, gas hysteresis, thermal gradients, salinity, and solubility trapping (quantified via Henry’s law with dynamically adjusted coefficients), this work moves beyond binary assessments to establish a nuanced hierarchy of containment factors. The results confirm that primary trapping mechanisms (e.g., gas hysteresis and solubility), combined with the site's unique geomechanical stratigraphy, significantly restrict vertical mobility and reinforce the robust containment security of the reservoir. Baseline results demonstrate substantial vertical separation between the CO2 plume and the upper confining system, ensuring robust containment. Sensitivity analysis reveals that even under highly conservative bounding scenarios—assuming theoretical 10-Darcy pathways at specific wellbore locations—the 2,900-ft thick multi-layered confining zone remains a reliable barrier. In these hypothetical upper-bound cases, peak upward fluxes of CO2 and saltwater after 15 years of injection remain localized and dissipate rapidly within the lower sections of the confining interval, leaving the integrity of the seal uncompromised. Furthermore, the study identifies that while localized wellbore pathways define theoretical upper bounds of vertical migration, the Area of Review (AoR) is primarily sensitive to regional thermal gradients and hysteresis, which can influence the AoR by over 3,000 acres in pessimistic configurations. Also, primary trapping mechanisms, specifically gas hysteresis and solubility, work in tandem with the Gulf Coast’s unique geomechanical stratigraphy to significantly restrict vertical mobility. Ductile, smectite-rich mudstones facilitate natural borehole convergence and the self-healing of potential conduits, creating a natural geomechanical bridge that effectively mitigates migration potential at both current injection points and legacy-well locations. This comprehensive modeling effort demonstrates that the integration of high-resolution wellbore simulations and regional geomechanical observations confirms the long-term storage security of the studied site, providing a physics-based foundation for industrial-scale CCS deployments. This modeling framework establishes a baseline for future research into coupled geomechanical effects, such as time-dependent borehole convergence, to further refine long-term containment projections. Acknowledgements We thank the Gulf Coast Carbon Center (GCCC) at the Bureau of Economic Geology for foundational research support. We appreciate Alex Bump for technical guidance and David Hoffman for model mesh generation. This work used TACC’s Frontera cluster for simulations and CMG Ltd. software licenses provided to UT-Austin. This material is based upon work supported by the Department of Energy under Award Number DE-FE0032338. Disclaimer This material is based upon work supported by the U.S. Department of Energy’s Fossil Energy and Carbon Management Office under the CarbonSAFE program, award Number DE-FE0032338. The views expressed herein do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

58 GEOSCIENCES↗

DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part I: Lagrangian and indirect Euler AMR algorithms

Many applications of physics and engineering involve wide ranges of time and spatial scales. The numerical simulation of localized small scales such as shock waves and material interfaces requires a large number of computational cells in these regions. For these applications, Lagrangian and Arbitrary-Lagrangian-Eulerian (ALE) related methods are engaging since the moving mesh feature naturally brings mesh cells on shock discontinuities and material interfaces are carefully captured. In addition, Adaptive-Mesh-Refinement (AMR) strategies aim to optimize computational resources by concentrating finer mesh cells only in areas of interest while using coarser cells elsewhere. A key but challenging AMR requirement consists in efficiently distributing the computational effort to achieve high accuracy without the prohibitive computational costs associated with uniformly fine grids. Here, in this document, the coupling of the p4est AMR library with a cell-centered Lagrangian scheme is presented with the goal to perform reliable 3D Lagrangian-AMR and indirect Euler-AMR multi-material simulations. In particular, it is shown that starting from a 3D indirect ALE code, the memory management and load balancing requirements can be delegated to an external library (here the p4est library) to unlock ALE-AMR capabilities. First, we present a strategy to transcribe the octant-based connectivity of the 3D AMR framework with that of an unstructured mesh of polygonal cells used in Lagrangian hydrodynamics. Then, we show how refinement and coarsening operations must be adapted to the particular Lagrangian framework to ensure the conservation of volume during those steps. Finally, several numerical test cases are presented that demonstrate the capabilities of the Lagrangian-AMR and indirect Euler-AMR algorithms.

3D cell-centered Lagrangian numerical scheme↗

DOE OSTI2026

Understanding the effect of friction stir processing on electrical steel: Microstructural changes and mechanical transformations

Raising Si beyond 3.5 wt% reduces core loss but embrittles electrical steels, constraining processing and application. Here we assess friction stir processing (FSP) as a solid‑state route to enable Fe–4.0 wt% Si with improved mechanical performance. Temperature‑controlled FSP with a PcBN tool produced a defect‑free processed zone. SEM/EBSD revealed dynamic recrystallization and grain refinement from an average 110 μm in the base material to ∼20 μm in the processed region, with ∼ 80% of grains < 40 μm and a reduction in high‑angle boundary fraction to ∼65% (vs >85% in the base). Comparative mechanical property analysis shows a moderate increase in yield strength in FSP samples relative to the base material, with a significant improvement in ductility (∼35–50%). Post‑fracture EBSD identified 60° twin boundaries in the base while sub-grain formation with elevated KAM in the FSP sample. Fractography revealed a shift from quasi‑cleavage in the Base-faceted planes with river patterns, steps, and occasional secondary cracks—to ductile micro void coalescence after FSP. Following FSP, the material retains soft‑magnetic behavior, with modest shifts in saturation magnetization consistent with grain refinement and stored strain, accompanied by a clear gain in formability. These results indicate that FSP provides a viable route to deploy higher‑Si electrical steels with concurrent gains in strength and ductility.

Electrical steel↗

DOE OSTI2024

Diffusion Limit–Preserving Lumped DFEMs on AMR Meshes

Here, we present sweep-compatible, novel upwinding recipes for the bilinear discontinuous (BLD) finite element method (FEM) that allows lumped BLD to be used on adaptive mesh refinement (AMR) meshes for thick transport applications without adding additional degrees of freedom at hanging nodes that exist on refinement boundaries. We analyze the properties of the upwinding and lumping that are needed for BLD to get the thick diffusion limit on such meshes, present results demonstrating locking with the wrong recipe, and present results showing error convergence and robustness properties for two diffusive problems on a variety of AMR meshes.

42 ENGINEERING↗

DOE OSTI2025

Adaptive Uncertainty Quantification for Stochastic Hyperbolic Conservation Laws

Here, we propose a predictor-corrector adaptive method for the study of hyperbolic partial differential equations (PDEs) under uncertainty. Constructed around the framework of stochastic finite volume (SFV) methods, our approach circumvents sampling schemes or simulation ensembles while also preserving fundamental properties, in particular hyperbolicity of the resulting systems and conservation of the discrete solutions. Furthermore, we augment the existing SFV theory with a priori convergence results for statistical quantities, in particular push-forward densities, which we demonstrate through numerical experiments. By linking refinement indicators to regions of the physical and stochastic spaces, we drive anisotropic refinements of the discretizations, introducing new degrees of freedom where deemed profitable. To illustrate our proposed method, we consider a series of numerical examples for nonlinear hyperbolic PDEs based on Burgers’ and Euler’s equations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Sulfur Dioxide (SO2)↗

NASA NTRS2017

JIGSAW-GEO (1.0): Locally Orthogonal Staggered Unstructured Grid Generation for General Circulation Modelling on the Sphere

An algorithm for the generation of non-uniform, locally orthogonal staggered unstructured spheroidal grids is described. This technique is designed to generate very high-quality staggered VoronoiDelaunay meshes appropriate for general circulation modelling on the sphere, including applications to atmospheric simulation, ocean-modelling and numerical weather prediction. Using a recently developed Frontal-Delaunay refinement technique, a method for the construction of high-quality unstructured spheroidal Delaunay triangulations is introduced. A locally orthogonal polygonal grid, derived from the associated Voronoi diagram, is computed as the staggered dual. It is shown that use of the Frontal-Delaunay refinement technique allows for the generation of very high-quality unstructured triangulations, satisfying a priori bounds on element size and shape. Grid quality is further improved through the application of hill-climbing-type optimisation techniques. Overall, the algorithm is shown to produce grids with very high element quality and smooth grading characteristics, while imposing relatively low computational expense. A selection of uniform and non-uniform spheroidal grids appropriate for high-resolution, multi-scale general circulation modelling are presented. These grids are shown to satisfy the geometric constraints associated with contemporary unstructured C-grid-type finite-volume models, including the Model for Prediction Across Scales (MPAS-O). The use of user-defined mesh-spacing functions to generate smoothly graded, non-uniform grids for multi-resolution-type studies is discussed in detail.

geophysical fluid dynamics↗

DOE OSTI2026

Policy Reforms to Unleash Domestic Critical Minerals Mining and Processing

The United States faces growing strategic and economic risks due to its limited ability to mine, process, and refine the minerals required for national defense, energy systems, advanced manufacturing, and emerging technologies. Although the country possesses significant geological resources, development has been slowed by long and unpredictable permitting timelines, fragmented regulatory responsibilities, limited midstream processing capacity, and a shrinking technical workforce. These structural barriers have created supply chain vulnerabilities that constrain industrial growth and reduce national resilience. This report presents a comprehensive set of reforms intended to modernize the nation’s approach to critical minerals. The recommendations address federal permitting, environmental review processes, the legal framework governing mining activities, interagency coordination, domestic processing and refining capacity, and the education and workforce systems needed to support long term industry development. The analysis emphasizes practical steps to shorten project timelines, improve regulatory clarity, expand processing infrastructure, enable recovery from both conventional and nontraditional sources, and update outdated requirements that hinder the development of essential materials. Taken together, the recommended reforms would strengthen domestic supply chains, improve investment certainty, and reduce dependence on external minerals and processing infrastructure. By aligning policy, regulatory frameworks, and workforce capabilities with national needs, the United States can build a more resilient and secure critical minerals ecosystem that supports long term economic competitiveness and technological leadership.

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2024

Unraveling the Molecular Origin of Prey-Wrapping Spider Silk's Unique Mechanical Properties and Assembly Process Using NMR

Prey wrapping spider silk's unique mechanical properties are investigated confirming the silk's high degree of extensibility and superior toughness compared to other types of spider silk. For the first time, the pre-spinning dope phase is studied in isotope-enriched intact aciniform (AC) silk glands using solution NMR that reveals a combination of α-helical domains linked by disordered random coil chains consistent with previously proposed “beads-on-a-string” models. The model is further refined through the AlphaFold2 protein structure prediction tool. Finally, extensive magic angle spinning (MAS) solid-state (SS) NMR data for isotopically-enriched fibers is used to refine the structural model for AC silk from two species, A. aurantia and A. argentata. The SSNMR data shows that the AC silk fibers are highly α-helical, coiled-coil in structure but, also exhibit significant β-sheet components that can be traced back to the Gly-rich disordered linker regions in the pre-spinning dope phase that are converted to β-sheet structures during fiber formation. This combination of mechanical and structural characterization enhances the understanding of AC silk's liquid-to-solid transition and structure-mechanics relationship. In conclusion, these prey wrap silk results and models will provide the basis for the design of biomimetic materials inspired by the AC spider silk system.

36 MATERIALS SCIENCE↗