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DOE OSTI2025

Using the ATLAS experiment software on heterogeneous resources

With the large dataset expected from 2030 onwards by the HL-LHC at CERN, the ATLAS experiment is reaching the limits of the current data processing model in terms of traditional CPU resources based on x86_64 architectures and an extensive program for software upgrades towards the HL-LHC has been set up. The ARM CPU architecture is becoming a competitive and energy efficient alternative. Accelerators like GPUs are available in any recent HPC. In the past years ATLAS has successfully ported its full data processing and simulation software framework Athena to ARM and has invested significant effort in porting parts of the reconstruction and simulation algorithms to GPUs. We report on the successful usage of the ATLAS experiment offline and online software framework Athena on ARM and GPUs through the PanDA workflow management system at various WLCG sites. Furthermore we report on performance optimizations of the builds for ARM CPUs and the GPU integration efforts. We will discuss performance comparisons of different ARM and x86_64 architectures on WLCG resources and Cloud compute providers like GCP and AWS using ATLAS productions workflows as used in the Hep-Score23 benchmark suite.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Polarized metal–metal multiple bonding and reactivity of phosphinoamide-bridged heterobimetallic group IV/cobalt compounds

Heterobimetallic complexes are studied for their ability to mimic biological systems as well as active sites in heterogeneous catalysts. While specific interest in early/late heterobimetallic systems has fluctuated, they serve as important models to fundamentally understand metal–metal bonding. Specifically, the polarized metal–metal multiple bonds formed in highly reduced early/late heterobimetallic complexes exemplify how each metal modulates the electronic environment and reactivity of the complex as a whole. In this Perspective, we chronicle the development of phosphinoamide-supported group IV/cobalt heterobimetallic complexes. This combination of metals allows access to a low valent Co −I center, which performs a rich variety of bond activation reactions when coupled with the pendent Lewis acidic metal center. Conversely, the low valent late transition metal is also observed to act as an electron reservoir, allowing for redox processes to occur at the d 0 group IV metal site. Most of the bond activation reactions carried out by phosphinoamide-bridged M/Co −I (M = Ti, Zr, Hf) complexes are facilitated by cleavage of metal–metal multiple bonds, which serve as readily accessible electron reservoirs. Comparative studies in which both the number of buttressing ligands as well as the identity of the early metal were varied to give a library of heterobimetallic complexes are summarized, providing a thorough understanding of the reactivity of M/Co −I heterobimetallic systems

Hunter, Nathanael H.↗

NASA NTRS2010

Changes in Stratiform Clouds of Mesoscale Convective Complex Introduced by Dust Aerosols

Aerosols influence the earth s climate through direct, indirect, and semi-direct effects. There are large uncertainties in quantifying these effects due to limited measurements and observations of aerosol-cloud-precipitation interactions. As a major terrestrial source of atmospheric aerosols, dusts may serve as a significant climate forcing for the changing climate because of its effect on solar and thermal radiation as well as on clouds and precipitation processes. Latest satellites measurements enable us to determine dust aerosol loadings and cloud distributions and can potentially be used to reduce the uncertainties in the estimations of aerosol effects on climate. This study uses sensors on various satellites to investigate the impact of mineral dust on cloud microphysical and precipitation processes in mesoscale convective complex (MCC). A trans-Atlantic dust outbreak of Saharan origin occurring in early March 2004 is considered. For the observed MCCs under a given convective strength, small hydrometeors were found more prevalent in the dusty stratiform regions than in those regions that were dust free. Evidence of abundant cloud ice particles in the dust regions, particularly at altitudes where heterogeneous nucleation of mineral dust prevails, further supports the observed changes of clouds and precipitation. The consequences of the microphysical effects of the dust aerosols were to shift the size spectrum of precipitation-sized hydrometeors from heavy precipitation to light precipitation and ultimately to suppress precipitation and increase the lifecycle of cloud systems, especially over stratiform areas.

Lin, B.↗

NASA NTRS2019

Understanding the Impacts of Soil Moisture Initial Conditions on NWP in the Context of Land-Atmosphere Coupling

The role of soil moisture in NWP has gained more attention in recent years, as studies have demonstrated impacts of land surface states on ambient weather from diurnal to seasonal scales. However, soil moisture initialization approaches in coupled models remain quite diverse in terms of their complexity and observational roots, while assessment using bulk forecast statistics can be simplistic and misleading. In this study, a suite of soil moisture initialization approaches is used to generate short-term coupled forecasts over the U.S. Southern Great Plains using NASA’s Land Information System (LIS) and NASA Unified WRF (NU-WRF) modeling systems. This includes a wide range of currently used initialization approaches, including soil moisture derived from ‘off-the-shelf’ products such as atmospheric models and land data assimilation systems, high-resolution land surface model spinups, and satellite-based soil moisture products from SMAP. Results indicate that the spread across initialization approaches can be quite large in terms of soil moisture conditions and spatial resolution, and that SMAP performs well in terms of heterogeneity and temporal dynamics when compared against high resolution land surface model and in-situ soil moisture estimates. Case studies are analyzed using the local land-atmosphere coupling (LoCo) framework that relies on integrated assessment of soil moisture, surface flux, boundary layer, and ambient weather, with results highlighting the critical role of inherent model background biases. In addition, simultaneous assessment of land vs. atmospheric initial conditions in an integrated, process-level fashion can help address the question of whether improvements in traditional NWP verification statistics are achieved for the right reasons.

Southern Great Plains↗

DOE OSTI2026

Ionic Liquid-Enhanced Interfaces to Boost Reactive C O2 Capture

The addition of ionic liquids (ILs) to a mixture containing a molecular solvent and other ionic species can induce the heterogeneous redistribution of cations and anions at the gas–liquid interface. This nonuniform redistribution of cations and anions driven by the differences in the solvophilicity of ions can improve the thermophysical and interfacial properties of such mixtures, creating a local chemical environment that is conducive to some reactions. In this work, ILs are added to a mixture of potassium hydroxide (KOH) and ethylene glycol (EG), used as a reactive absorbent and electrolyte in the migration-assisted moisture-gradient (MAMG) process for CO 2 capture. Molecular dynamics (MD) simulations are employed to probe into the effects of complex ion–ion and ion–solvent interactions and to examine the chemical composition at the gas–liquid interface. A total of 12 systems are investigated using molecular simulations to identify trends in the performance of IL additives based on the choice of cation, anion, and IL concentration. The cation effects are studied using IL additives based on 1-ethyl-3-methylimidazolium ([EMIM] + ) and 1-butyl-3-methylimidazolium ([BMIM] + ), while the impact of anions is examined using additives based on dicyanamide [DCA] − , triflate [TfO] − , bistriflimide [NTf 2 ] − , and hexafluorophosphate [PF 6 ] − anions, respectively. The influence of the IL concentration is also evaluated at molar concentrations between 1% and 4%. The simulation results indicate that the use of IL additives can affect the physical CO 2 solubility, surface tension, and the localization of CO 2 around the [OH] − ions at the gas–liquid interface. It is also evident that the choice of cations, anions, and IL concentration determines the extent to which the IL additives impact the local physicochemical properties. Physical dissolution, diffusive transport, and interaction with [OH] − are critical intermediate steps toward reactive CO 2 capture using a liquid absorbent. Hence, the improvement in one or more of these properties, aided by IL additives, is expected to improve the overall CO 2 capture performance. Experiments reaffirmed the impact of IL additives on CO 2 capture performance and the sensitivity to the choice of the cation, anion, and concentration of the IL additive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Continuation of tailored composite structures of ordered staple thermoplastic material

The search for the cost effective composite structure has motivated the investigation of several approaches to develop composite structure from innovative material forms. Among the promising approaches is the conversion of a planar sheet to components of complex curvature through sheet forming or stretch forming. In both cases, the potential for material stretch in the fiber direction appears to offer a clear advantage in formability over continuous fiber systems. A framework was established which allows the simulation of the anisotropic mechanisms of deformation of long discontinuous fiber laminates wherein the matrix phase is a viscous fluid. Predictions for the effective viscosities of a hyper-anisotropic medium consisting of collimated, discontinuous fibers suspended in viscous matrix were extended to capture the characteristics of typical polymers including non-Newtonian behavior and temperature dependence. In addition, the influence of fiber misorientation was also modeled by compliance averaging to determine ensemble properties for a given orientation distribution. A design tool is presented for predicting the effect of material heterogeneity on the performance of curved composite beams such as those used in aircraft fuselage structures. Material heterogeneity can be induced during manufacturing processes such as sheet forming and stretch forming of thermoplastic composites. This heterogeneity can be introduced in the form of fiber realignment and spreading during the manufacturing process causing radial and tangential gradients in material properties. Two analysis procedures are used to solve the beam problems. The first method uses separate two-dimensional elasticity solutions for the stresses in the flange and web sections of the beam. The separate solutions are coupled by requiring that forces and displacements match section boundaries. The second method uses an approximate Rayleigh-Ritz technique to find the solutions for more complex beams. Analyses are performed for curved beams of various cross-sections loaded in pure bending and with a uniform distributed load. Preliminary results show that the geometry of the beam dictates the effect of heterogeneity on performance. The role of heterogeneity is larger in beams with a small average radius-to-depth ration, R/t, where R is the average radius of the beam and t is the difference between the inside and outside radii. Results of the anlysis are in the form of stresses and displacements and are compared to both mechanics of materials and numerical solutions obtained using finite element analysis.

Santare, Michael H.↗

NASA NTRS1993

Scaling water and energy fluxes in climate systems - Three land-atmospheric modeling experiments

Three numerical experiments that investigate the scaling of land-surface processes - either of the inputs or parameters - are reported, and the aggregated processes are compared to the spatially variable case. The first is the aggregation of the hydrologic response in a catchment due to rainfall during a storm event and due to evaporative demands during interstorm periods. The second is the spatial and temporal aggregation of latent heat fluxes, as calculated from SiB. The third is the aggregation of remotely sensed land vegetation and latent and sensible heat fluxes using TM data from the FIFE experiment of 1987 in Kansas. In all three experiments it was found that the surface fluxes and land characteristics can be scaled, and that macroscale models based on effective parameters are sufficient to account for the small-scale heterogeneities investigated.

Wood, Eric F.↗

NASA NTRSDate not supplied

BEAST: Expanding Sustainable Data Infrastructure for High-Enthalpy Facilities

Reproducible, data-driven thermal protection system (TPS) research requires that experimental records from high-enthalpy testing be consistently structured, traceable, and accessible across campaigns and institutions. In practice, however, arcjet and plasma facilities data remain largely fragmented: raw diagnostics are stored in ad hoc formats, material sample histories are disconnected from test conditions, and metadata standards are absent, precluding systematic cross-campaign analysis and long-term reuse. BEAST (Backend for Experiment Analysis, Storage, and Traceability) is an open-source, web-based platform that addresses these limitations by providing a unified, queryable infrastructure for high-enthalpy ground-test data [1]. First presented at the 15th Ablation Workshop [2], BEAST has since undergone significant development. The platform ingests and structures multi-channel time-series diagnostics, facility configurations, and material property records within a common provenance model, ensuring end-to-end traceability from raw sensor acquisition to reduced experimental quantities. A versioned material library links specimen identity and processing history to the specific runs in which each sample was tested. An integrated modeling workbench enables training and evaluation of regression models directly on archived experimental data, supporting condition interpolation and the construction of empirical material response databases. Beyond its original deployment at NASA Ames Research Center, BEAST has been designed to be facility-agnostic, with ongoing efforts to extend its adoption to other facilities. Its modular architecture accommodates heterogeneous diagnostic setups and facility types, and its future open-source distribution allows institutions to build on a common data standard rather than maintaining isolated, bespoke solutions. BEAST is further integrated within a broader ecosystem of companion tools: arcjetCV [3] extracts recession rates and shock standoff distances from high-speed video using computer vision, and miniSTARscan [4] provides sub-minute, portable photogrammetric surface reconstruction of test articles before and after exposure. All tools share a common data schema, enabling seamless ingestion of surface geometry, imagery, and time-series data into a single, coherent experimental record.

Database↗

NASA NTRSDate not supplied

BEAST: Expanding Sustainable Data Infrastructure for High-Enthalpy Facilities

Database↗

DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗

DOE OSTI2025

MLCommons Science Benchmarks

Benchmarks are a cornerstone of modern machine learning practice, providing standardized eval- uations that enable reproducibility, comparison, and scientific progress. Yet, as AI systems particularly deep learning models become increasingly dynamic, traditional static benchmarking approaches are losing their relevance. Models rapidly evolve in architecture, scale, and capability; datasets shift; and deployment contexts continuously change, creating a moving target for evaluation. Without adaptive benchmarking frame- works, both scientific assessment and real-world de- ployment risk becoming misaligned with actual system behavior. Drawing on our experience from MLCommons, educa- tional initiatives, and government programs such as the DOE s Million Parameter Consortium, we identify key barriers that hinder the broader adoption and utility of benchmarking in AI. These include substantial resource demands, limited access to specialized hardware, lack of expertise in benchmark design, and uncertainty among practitioners about how to relate benchmark results to their own application domains. Moreover, current benchmarks often emphasize peak performance on leadership-class hardware, offering limited guidance for more diverse, real-world deployment scenarios. We argue that benchmarking itself must become dy- namic in order to incorporate evolving models, updated data, and heterogeneous computational platforms while maintaining transparency, reproducibility, and inter- pretability. Democratizing this process requires not only technical innovation, but also systematic educational efforts spanning undergraduate to professional levels to develop sustained expertise in benchmark design and use. Finally, benchmarks should be framed and com- municated to support application-relevant comparisons, enabling both developers and users to make informed, context-sensitive decisions. Advancing dynamic and inclusive benchmarking practices will be essential to ensure that evaluation keeps pace with the evolving AI landscape and supports responsible, reproducible, and accessible AI deployment.

Hawks, Benjamin G. [Fermilab]↗

NASA NTRSDate not supplied

CLAIRE: Enabling Heterogeneous Communication Network Optimization for Robust and Resilient Operations

In this paper, we present the capabilities of the CLAIRE System which provides resilient communications for NASA in presence of interference and congestion for a heterogeneous multi-vendor network. CLAIRE increases mission science data return to improve resource efficiencies and ensures resilience in the unpredictable space environment for NASA missions and communication networks. CLAIRE provides technology / waveform agnostic cognitive control plane that is instantiated at the Application Layer (APP) so that it can ride on NASA’s HDTN bundle protocol or any other protocol stack that is used by the network. The cognitive control plane is instantiated using Heartbeats (HTBTs). CLAIRE is assisted by Wideband UHF-Ka Band RF Sensing that leverages advances in the Direct Digital Transceiver (DDTRX) technology. The Wideband RF Sensing is driven by statistical signal processing and machine learning algorithms. Interference is mitigated using Dynamic Spectrum Access (DSA). Finally, CLAIRE addresses congestion using spectrum aware packet forwarding algorithm. CLAIRE provides an extensible protocol that allows passing of RF spectrum situational awareness, cross-layer sensing, delay tolerant networking and dynamic spectrum access information that can help with network optimization. Cross-Layer Sensing (CLS) and CLAIRE Decision Engine (CDE) enable spectrum and delay aware packet forwarding and Dynamic Spectrum Access during cases of severe interference.

cognitive communications↗

NASA NTRS1980

Preliminary design of a future integrated design system

IPAD is a system of computer programs and data supporting the aerospace-vehicle design process by providing a set of services to aid in the management of a design project, project technical work, and project support work. Its purpose is to integrate people, programs, and data into a unified aerospace-vehicle design system. All project-management and technical data, together with certain standard data, are stored in a data base. The IPAD functions allow project personnel to query the data base and to perform operations on the data. This permits the orderly sequencing of the task elements of a complex operation and provides common access to a single data base by various participating groups who otherwise would require many separate files. These capabilities will be provided on a single host computer or across multiple heterogeneous computers on a distributed progress basis.

Diggins, R. M.↗

DOE OSTI2024

Microwave-assisted ammonia decomposition over metal nitride catalysts at low temperatures

The negative environmental impact of fossil fuel-based energy systems has unveiled the need to develop a CO x -free sustainable hydrogen (H 2 ) economy. Employing a microwave-assisted route, a ternary metal nitride catalyst (i.e., Co 2 Mo 3 N), and a low-temperature-pressure NH 3 decomposition process, this study investigated the possibility of developing a distributed H 2 production process. Here, this study not only explored lower cost-based catalyst systems but also the use of a microwave reactor to increase the energy efficiency of the process. Results from catalytic NH 3 decomposition experiments, performed in microwave reactors on Co 2 Mo 3 N catalyst, demonstrated the peak energy efficiency (of ~0.006 kgH 2 /kWh) at 400 °C in ambient pressure (with an NH 3 conversion >90%) which was around ninety times (~90 x) more efficient than a conventional system. Activation energy calculation also displayed a 20% less energy requirement for the microwave-based process (~31 kJ mol -1 ) than the conventional system (~37 kJ mol -1 ), indicating the advantage of the microwave-based process. Further microwave-assisted catalytic measurements and characterization of the Co 2 Mo 3 N catalyst, using x-ray diffraction (XRD) technique and scanning electron microscopic (SEM) images, revealed the excellent stability of this material at its peak performance (at 400 °C) and illustrated the potential of using this catalyst for a sustainable, economic, and energy-efficient approach for producing CO x -free H 2 .

08 HYDROGEN↗

DOE OSTI2025

Understanding Fracture Aperture and Permeability Evolution due to Carbonate Mineralization Utilizing 3D Printing

Caprock formations are a crucial part of subsurface-engineered systems. Composed largely of shale, caprocks act as natural barriers that prevent the upward migration of fluids, thereby ensuring the containment of stored substances in subsurface formations. Fractures in these formations are potential leakage pathways for stored fluids. Mineral precipitation reactions in these fractures, particularly calcite, can significantly restrict the fluid permeability, reducing leakage potential. However, predictive capabilities of mineral precipitation in fractures and associated permeability evolution are limited due to a lack of fundamental understanding of such reactions in natural samples, complicated by mineral heterogeneity and the complexity of the fracture structure. In this study, 3D-printed fracture samples are used to understand the impact of carbonate mineralization on fracture aperture and permeability evolution. Samples were printed using a digital light processing (DLP) 3D printer and commercial liquid resin. Calcite precipitation was first tested on printed 2D films before conducting plug flow column experiments aimed to understand fracture permeability changes due to mineral precipitation. Contact angle measurement and Fourier transform infrared (FTIR) spectroscopy on printed 2D films show evidence of a substantial amount of surface energy for calcite nucleation and precipitation. Surface topography analysis of printed fractured surfaces reveals comparable values, highlighting the high replicability of the printed samples. During the column experiments, the permeability reduces exponentially due to a decrease in fracture aperture. Reductions in fracture aperture estimated from effluent concentration and 3D X-ray computed tomography (CT) show comparable results. Moreover, 3D X-ray CT images suggest the impact of local flow velocities on precipitation. The insights gained from this research contribute to a deeper understanding of the permeability evolution due to carbonate mineralization in caprock formations.

3D printing↗

NASA NTRSDate not supplied

A Model-Based Systems Engineering Evaluation of the Evolution to an In-Time Aviation Safety Management System

In 2018, as result of a recommendation from the National Academies, NASA began to prototype an In-Time Aviation Safety Management System(IASMS). The purpose of the IASMS is to enable innovative aviation operations and greater heterogeneity of the overall National Airspace (NAS) by automating much of the safety monitoring, assessment, and risk and hazard mitigation functionspresent in today’s Safety Management Systems (SMS). NASA has worked together with early industry collaborators to understand how such a system might work and has published several early Concepts of Operation (ConOps) and other technical memoranda that illustrate the primary considerations for selected aviation domains. The shift from an SMS to an IASMS is predicated on several assumptions, including: 1.) automating safety functions will decrease the amount of time necessary for risk and hazard identification and analysis, making it more likely that safety concerns are understood ‘in-time’ to mitigate them, and 2.) an IASMS will allow easier tailoring of safety management processes to the particular risks and hazards inherent to that aviation operation. In this paper, we begin to validate these assumptions through the use of Model-Based Systems Engineering (MBSE).

In-time Aviation Safety Management System↗

NASA NTRSDate not supplied

A Model-Based Systems Engineering Evaluation of the Evolution to an In-Time Aviation Safety Management System

In 2018, as result of a recommendation from the National Academies, NASA began to prototype an In-Time Aviation Safety Management System (IASMS). The purpose of the IASMS is to enable innovative aviation operations and greater heterogeneity of the overall National Airspace (NAS) by automating much of the safety monitoring, assessment, and risk and hazard mitigation function present in today’s Safety Management Systems (SMS). NASA has worked together with early industry collaborators to understand how such a system might work and has published several early Concepts of Operation (ConOps) and other technical memoranda that illustrate the primary considerations for selected aviation domains. The shift from an SMS to an IASMS is predicated on several assumptions, including: 1.) automating safety functions will decrease the amount of time necessary for risk and hazard identification and analysis, making it more likely that safety concerns are understood ‘in-time’ to mitigate them, and 2.) an IASMS will allow easier tailoring of safety management processes to the particular risks and hazards inherent to that aviation operation. In this paper, we begin to validate these assumptions through the use of Model-Based Systems Engineering (MBSE).

IASMS↗

NASA NTRS1993

Simulated retrieval of land surface parameters using multichannel satellite microwave radiometry

The current global change research emphasis on understanding water and energy fluxes at the land-atmosphere interface provided renewed interest in using passive microwave satellite data for land studies. Radiative transfer models of microwave emission and scattering in the soil-vegetation-atmosphere column, though still in the process of development, can be used to estimate the accuracies with which land surface parameters can be derived from satellite data. These parameters include surface soil moisture, surface temperature, vegetation water content, and atmospheric water content. A microwave radiative transfer model is used to develop linear and nonlinear versions of a multichannel retrieval algorithm to simulate retrievals of the surface and atmospheric parameters. These simulations include the effect of additive noise, and examine the effects of nonlinearities in the radiative transfer models. However, effects of spatial heterogeneity are not considered. Satellite data to which the retrieval algorithms may be applied include the SSMR and SSM/I, and in future will include the Multifrequency Imaging Microwave Radiometer (MIMR) to be launched as part of the Earth Observing System (EOS). The Scanning Multichannel Microwave Radiometer (SMMR) on the Nimbus-7 satellite provided data from 1978 to 1987 at five microwave frequencies between 6.6 and 37 GHz. The series of Special Sensor Microwave/Imager (SSM/I) instruments launched on the DMSP satellites provide data from 1987 to the present at four frequencies between 19.35 and 8.5 GHz. Spatial resolutions of the data range from approximately 12 to 120 km depending on the frequency. Examples using data from these sensors are shown to indicate the results of applying retrieval algorithms based on model simulations to real data.

Njoku, Eni G.↗