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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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17 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

MILK : a Python scripting interface to MAUD for automation of Rietveld analysis

Modern diffraction experiments ( e.g. in situ parametric studies) present scientists with many diffraction patterns to analyze. Interactive analyses via graphical user interfaces tend to slow down obtaining quantitative results such as lattice parameters and phase fractions. Furthermore, Rietveld refinement strategies ( i.e. the parameter turn-on-off sequences) tend to be instrument specific or even specific to a given dataset, such that selection of strategies can become a bottleneck for efficient data analysis. Managing multi-histogram datasets such as from multi-bank neutron diffractometers or caked 2D synchrotron data presents additional challenges due to the large number of histogram-specific parameters. To overcome these challenges in the Rietveld software Material Analysis Using Diffraction ( MAUD ), the MAUD Interface Language Kit ( MILK ) is developed along with an updated text batch interface for MAUD . The open-source software MILK is computer-platform independent and is packaged as a Python library that interfaces with MAUD . Using MILK , model selection ( e.g. various texture or peak-broadening models), Rietveld parameter manipulation and distributed parallel batch computing can be performed through a high-level Python interface. A high-level interface enables analysis workflows to be easily programmed, shared and applied to large datasets, and external tools to be integrated with MAUD . Through modification to the MAUD batch interface, plot and data exports have been improved. The resulting hierarchical folders from Rietveld refinements with MILK are compatible with Cinema: Debye–Scherrer , a tool for visualizing and inspecting the results of multi-parameter analyses of large quantities of diffraction data. In this manuscript, the combined Python scripting and visualization capability of MILK is demonstrated with a quantitative texture and phase analysis of data collected at the HIPPO neutron diffractometer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Ekman-driven salt transport as a key mechanism for open-ocean polynya formation at Maud Rise

Open-ocean polynyas formed over the Maud Rise, in the Weddell Sea, during the winters of 2016–2017. Such polynyas are rare events in the Southern Ocean and are associated with deep convection, affecting regional carbon and heat budgets. Using an ocean state estimate, we found that during 2017, early sea ice melting occurred in response to enhanced vertical mixing of heat, which was accompanied by mixing of salt. The melting sea ice compensated for the vertically mixed salt, resulting in a net buoyancy gain. An additional salt input was then necessary to destabilize the upper ocean. This came from a hitherto unexplored polynya-formation mechanism: an Ekman transport of salt across a jet girdling the northern flank of the Maud Rise. Such transport was driven by intensified eastward surface stresses during 2015–2018. Our results illustrate how highly localized interactions between wind, ocean flow and topography can trigger polynya formation in the open Southern Ocean.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Synoptic Drivers of Atmospheric River Induced Precipitation Near Dronning Maud Land, Antarctica

Atmospheric rivers (ARs) that reach the Antarctic Ice Sheet (AIS) transport anomalous moisture from lower latitudes and can impact the AIS via extreme precipitation and increased downward longwave radiation. ARs contribute significantly to the interannual variability of precipitation over the AIS and thus are likely to play a key role in understanding future changes in the surface mass balance of the AIS. Dronning Maud Land (DML) is one of four maxima in AR frequency over coastal East Antarctica, with AR precipitation explaining 77% of the interannual variability in precipitation for this region. We employ a 16-node self-organizing map (SOM) trained with MERRA-2 sea-level pressure anomalies to identify synoptic-scale environments associated with landfalling ARs in and around DML. Node composites of atmospheric variables reveal common drivers of precipitation associated with ARs reaching DML including anomalous high-low surface pressure couplets, anomalously high integrated water vapor, and coastal barrier jets. Using a quasi-geostrophic framework, we find that upward vertical motion associated with the occlusion process of attendant cyclones dominates atmospheric lift in AR environments. We further identify mechanisms that explain the variability in AR precipitation intensity across nodes, such as the lift associated with the occlusion process of attendant cyclones and the spatial coincidence of ascent induced by the occlusion process and frontogenesis. Here, the latter suggests that ARs making landfall during the mature phase of cyclogenesis result in higher precipitation intensity compared to landfalling ARs that occur during the occluded phase.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Basal Melting and Oceanic Observations Beneath Central Fimbulisen, East Antarctica

Abstract Basal melting of ice shelves is fundamental to Antarctic ice sheet mass loss, yet direct observations remain sparse. We present the first year‐round melt record (2017–2021) from a phase‐sensitive radar on Fimbulisen, one of the fastest flowing ice shelves in Dronning Maud Land, East Antarctica. The observed long‐term mean ablation rate at 350 m depth below the central ice shelf was 1.0 ± 0.5 m yr −1 , marked by substantial sub‐weekly variability ranging from 0.4 to 3.5 m yr −1 . 36‐h filtered basal melt rate fluctuations closely align with ocean velocity. On seasonal time scales, melt rates peak during austral spring to autumn (September–March), driven by both elevated ocean velocities and thermal driving near the base. The combined effect of thermal driving and current speed explains the majority of the melt rate variability ( r = 0.84), highlighting the dominant role of shear‐driven turbulence. This relationship enables parameterization of melt rates for the decade‐long ocean record (2010–2021), although deviations appear under low and high forcing conditions. Both observed and parameterized melt rates show similar yearly mean magnitudes compared to satellite‐derived melt rates but with a tenfold lower seasonal amplitude and a 3‐month delay in seasonality. These detailed concurrent ice–ocean observations provide essential validation data for remote sensing and numerical models that aim to quantify and project ice‐shelf response to a change in ocean forcing. In situ measurements and continued monitoring are crucial for accurately assessing and modeling future basal melt rates, and for understanding the complex dynamics driving ice‐shelf stability and sea‐level change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Spotlight: efficient automated global optimization in rietveld analysis of diffraction data

Performing reliable Rietveld analysis on tens or hundreds of powder diffraction datasets from parametric or time-resolved experiments often poses a bottleneck in extracting meaningful results from the data. While automated analysis of data has recently been demonstrated, high temperature annealing studies, during which phase transformations occur and lattice parameters may change due to repartitioning of elements, are prime examples where automation by a simple phase identification from a database of room temperature structures or automation by sequential refinements is likely to fail. To enable reliable, efficient, automated Rietveld analysis, we present a Python package named Spotlight , building on established Rietveld packages such as MAUD, GSAS , or GSAS-II , which extends the refinement of best fit parameters to a global optimization using an ensemble of optimizers leveraging hierarchical parallel execution on high-performance computing clusters. Spotlight further enables the efficient design of refinement plans through the iterative automated machine-learning of a surrogate for the refinement on which the global optimizations are performed until results from the surrogate converge to the response surface data. We demonstrate Spotlight with the analysis of uranium molybdenum and Ti–6Al–4V datasets, as well as in two open-source tutorials analyzing aluminium oxide and lead sulphate.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Texture measurements on quartz single crystals to validate coordinate systems for neutron time-of-flight texture analysis

In crystallographic texture analysis, ensuring that sample directions are preserved from experiment to the resulting orientation distribution is crucial to obtain physical meaning from diffraction data. This work details a procedure to ensure instrument and sample coordinates are consistent when analyzing diffraction data with a Rietveld refinement using the texture analysis software MAUD . A quartz crystal is measured on the HIPPO diffractometer at Los Alamos National Laboratory for this purpose. The methods described here can be applied to any diffraction instrument measuring orientation distributions in polycrystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Demonstration of neutron time-of-flight diffraction with an event-mode imaging detector

Neutron diffraction beamlines have traditionally relied on deploying large detector arrays of 3 He tubes or neutron-sensitive scintillators coupled with photomultipliers to efficiently probe crystallographic and microstructure information of a given material. Given the large upfront cost of custom-made data acquisition systems and the recent scarcity of 3 He, new diffraction beamlines or upgrades to existing ones demand innovative approaches. This paper introduces a novel Timepix3-based event-mode imaging neutron diffraction detector system as well as first results of a silicon powder diffraction measurement made at the HIPPO neutron powder diffractometer at the Los Alamos Neutron Science Center. Notably, these initial measurements were conducted simultaneously with the 3 He array on HIPPO, enabling direct comparison. Data reduction for this type of data was implemented in the MAUD code, enabling Rietveld analysis. Results from the Timepix3-based setup and HIPPO were benchmarked against McStas simulations, showing good agreement for peak resolution. With further development, systems such as the one presented here may substantially reduce the cost of detector systems for new neutron instrumentation as well as for upgrades of existing beamlines.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Multi-Rigor Agile Verification and Rapid Prototyping for Formally Verified Software

We propose a novel approach to developing formally verified systems through Multi-rigor Agile Verification. Multi-rigor Agile Verification is rooted in the hypothesis of Rigor Independence, that a system’s specification and verification architecture depend primarily on the system requirements to be verified, and they depend very little on the rigor level of the methods used to verify those requirements. Due to its iterative nature, Multi-rigor Agile Verification promises to mitigate many of the high upfront design costs experienced by formally verified systems and to deliver a better-architected, and thus better-trusted, system in the end. We then discuss the tooling needed to perform Multi-rigor Agile Verification and go in depth to build one of those tools, which directly generates executable prototype code from declarative formal specifications using the Maude rewrite-logic framework.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Exciton Fine Structure in 2D Perovskites: The Out‐of‐Plane Excitonic State

2D Ruddlesden‐Popper metal‐halide perovskites feature particularly strong excitonic effects, making them a fascinating playground for studying exciton physics. A complete understanding of the properties of this quasi‐particle is crucial to fully exploit the tremendous potential of 2D perovskites (2DP) in light emission applications. Despite intense investigations, some of the exciton properties remain elusive to date, for example, the energy‐ordering of the exciton states within the so‐called fine structure manifold. Using optical spectroscopy, it demonstrates that in the archetypical 2DP (PEA) 2 PbI 4 , in contradiction to theoretical predictions, the energy of the bright out‐of‐plane exciton state is higher than that of two in‐plane states. Having elucidated the order of exciton fine structure, it determines the g ‐factor of the dark exciton transition, together with the values of the electron and hole g ‐factors in the direction parallel to the c ‐axis of the crystal. In this way, it provides for the first time, a complete picture of the exciton fine structure in (PEA) 2 PbI 4 2DP.

2D perovskites↗
DOE OSTI2023

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

We model, via large-scale molecular dynamics simulations, the isothermal compression of low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the corresponding decompression extending to negative pressures to recover the low-density amorphous phase (LDA HDA ). Both LDA and HDA are nearly hyperuniform and are characterized by a dynamical HBN, showing that amorphous ices are nonstatic materials and implying that nearly hyperuniformity can be accommodated in dynamical networks. In correspondence with both the LDA-to-HDA and the HDA-to-LDA HDA phase transitions, the (partial) activation of rotational degrees of freedom activates a cascade effect that induces a drastic change in the connectivity and a pervasive reorganization of the HBN topology which, ultimately, break the samples’ hyperuniform character. Key to this effect is the rapid rate at which changes occur, and not their magnitude. The inspection of structural properties from the short- to the long-range shows that signatures of metastability are present at all length-scales, hence providing further solid evidence in support of the liquid–liquid critical point scenario. LDA and LDA HDA differ in terms of HBN and structural properties, implying that they are distinct low-density glasses. Our work unveils the role of molecular rotations in the phase transitions between amorphous ices and shows how the unfreezing of rotational degrees of freedom generates a cascade effect that propagates over multiple length-scales. Our findings greatly improve our basic understanding of water and amorphous ices and can potentially impact the field of molecular network-forming materials at large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

AZD5582 plus SIV-specific antibodies reduce lymph node viral reservoirs in antiretroviral therapy-suppressed macaques

The main barrier to HIV cure is a persistent reservoir of latently infected CD4 + T cells harboring replication-competent provirus that fuels rebound viremia upon antiretroviral therapy (ART) interruption. A leading approach to target this reservoir involves agents that reactivate latent HIV proviruses followed by direct clearance of cells expressing induced viral antigens by immune effector cells and immunotherapeutics. We previously showed that AZD5582, an antagonist of inhibitor of apoptosis proteins and mimetic of the second mitochondrial-derived activator of caspases (IAPi/SMACm), induces systemic reversal of HIV/SIV latency but with no reduction in size of the viral reservoir. In this study, we investigated the effects of AZD5582 in combination with four SIV Env-specific Rhesus monoclonal antibodies (RhmAbs) ± N-803 (an IL-15 superagonist) in SIV-infected, ART-suppressed rhesus macaques. Here we confirm the efficacy of AZD5582 in inducing SIV reactivation, demonstrate enhancement of latency reversal when AZD5582 is used in combination with N-803 and show a reduction in total and replication-competent SIV-DNA in lymph-node-derived CD4 + T cells in macaques treated with AZD5582 + RhmAbs. Further exploration of this therapeutic approach may contribute to the goal of achieving an HIV cure.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

The Human Phenotype Ontology in 2024: phenotypes around the world

The Human Phenotype Ontology (HPO) is a widely used resource that comprehensively organizes and defines the phenotypic features of human disease, enabling computational inference and supporting genomic and phenotypic analyses through semantic similarity and machine learning algorithms. The HPO has widespread applications in clinical diagnostics and translational research, including genomic diagnostics, gene-disease discovery, and cohort analytics. In recent years, groups around the world have developed translations of the HPO from English to other languages, and the HPO browser has been internationalized, allowing users to view HPO term labels and in many cases synonyms and definitions in ten languages in addition to English. Since our last report, a total of 2239 new HPO terms and 49235 new HPO annotations were developed, many in collaboration with external groups in the fields of psychiatry, arthrogryposis, immunology and cardiology. The Medical Action Ontology (MAxO) is a new effort to model treatments and other measures taken for clinical management. Finally, the HPO consortium is contributing to efforts to integrate the HPO and the GA4GH Phenopacket Schema into electronic health records (EHRs) with the goal of more standardized and computable integration of rare disease data in EHRs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Electrostatic gate-controlled quantum interference in a high-mobility two-dimensional electron gas at the (La 0.3 ⁢Sr 0.7 )(Al 0.65 ⁢Ta 0.35 )O 3 /SrTiO 3 interface

Here, we report quantum oscillations in magnetoresistance that are periodic in magnetic field (𝐵), observed at the interface between (La 0.3 ⁢Sr 0.7 )(Al 0.65 ⁢Ta 0.35 )O 3 and SrTiO 3 . Unlike Shubnikov–de Haas oscillations, which appear at magnetic fields > 7 T and diminish quickly as the temperature rises, these 𝐵-periodic oscillations emerge at low fields and persist up to 10 K. Their amplitude decays exponentially with both temperature and field, specifying dephasing of quantum interference. Increasing the carrier density through electrostatic gating results in a systematic reduction in both the amplitude and frequency of the oscillations, with complete suppression beyond a certain gate voltage. We attribute these oscillations to the Altshuler-Aronov-Spivak effect, likely arising from naturally formed closed-loop paths due to the interconnected quasi-one-dimensional conduction channels along SrTiO 3 domain walls. The relatively long phase coherence length (≃ 1.8 µ⁢m at 0.1 K), estimated from the oscillation amplitude, highlights the potential of complex oxide interfaces as a promising platform for exploring quantum interference effects and advancing device concepts in quantum technologies, such as mesoscopic interferometers and quantum sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thallium-208: A Beacon of In Situ Neutron Capture Nucleosynthesis

Here, we demonstrate that the well-known 2.6 MeV gamma-ray emission line from thallium-208 could serve as a real-time indicator of astrophysical heavy element production, with both rapid (r) and intermediate (i) neutron capture processes capable of its synthesis. We consider the r process in a Galactic neutron star merger and show Tl-208 to be detectable from ~12 hours to ~ten days, and again ~1–20 years postevent. Detection of Tl-208 represents the only identified prospect for a direct signal of lead production (implying gold synthesis), arguing for the importance of future MeV telescope missions which aim to detect Galactic events but may also be able to reach some nearby galaxies in the Local Group.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Tundra Vegetation Community Type, Not Microclimate, Controls Asynchrony of Above‐ and Below‐Ground Phenology

The below-ground growing season often extends beyond the above-ground growing season in tundra ecosystems and as the climate warms, shifts in growing seasons are expected. However, we do not yet know to what extent, when and where asynchrony in above- and below-ground phenology occurs and whether variation is driven by local vegetation communities or spatial variation in microclimate. Here, we combined above- and below-ground plant phenology metrics to compare the relative timings and magnitudes of leaf and fine-root growth and senescence across microclimates and plant communities at five sites across the Arctic and alpine tundra biome. We observed asynchronous growth between above- and below-ground plant tissue, with the below-ground season extending up to 74% (~56 days) beyond the onset of above-ground leaf senescence. Plant community type, rather than microclimate, was a key factor controlling the timing, productivity, and growth rates of fine roots, with graminoid roots exhibiting a distinct ‘pulse’ of growth later into the growing season than shrub roots. Our findings indicate the potential of vegetation change to influence below-ground carbon storage as the climate warms and roots remain active in unfrozen soils for longer. Taken together, our findings of increased root growth in soils that remain thawed later into the growing season, in combination with ongoing tundra vegetation change including increased shrub and graminoid abundance, indicate increased below-ground productivity and altered carbon cycling in the tundra biome.

below-ground↗
DOE OSTI2023

PERLE: A novel facility for ERL development and applications in multi-turn configuration and high-power regime

The development of ERLs has been recognized as one of the five main pillars of accelerators R&D in support of the European Strategy for Particle Physics (ESPP). The international panel in charge of the ERL Roadmap definition recognized PERLE project as “a central part of the roadmap for the development of energy-recovery linacs”, with milestones to be achieved by the next ESPP in 2026. PERLE project is aiming at the construction of a novel ERL facility for the development and application of the energy recovery technique in multi-turn configuration, high current and large energy regime. It will operate in a 3-turns mode, first at 250 MeV, then upgraded to 500 MeV with 20mA beam current. Such challenging parameters make PERLE a unique multi-turn ERL facility operating at an unexplored operational power regime (10MW), studying and validating a broad range of accelerator phenomena, paving the way for the future larger scale ERLs. PERLE will be the necessary demonstrator for the future HEP machine (LHeC / FCC-eh), with which it shares the same technological choices and beam parameters. Furthermore, PERLE opens a new frontier for the physics of “the electromagnetic probe”. It will be the first ERL dedicated to Nuclear Physics for studying the eN interaction with radioactive nuclei. Here we will report on the project status, introduce the main ongoing achievements and describe the staged strategy we will adopt toward the construction of PERLE machine at its nominal performances.

Kaabi, Walid↗