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DOE OSTI2022

Application of sulfur SAD to small crystals with a large asymmetric unit and anomalous substructure

The application of sulfur single-wavelength anomalous dispersion (S-SAD) to determine the crystal structures of macromolecules can be challenging if the asymmetric unit is large, the crystals are small, the size of the anomalously scattering sulfur structure is large and the resolution at which the anomalous signals can be accurately measured is modest. Here, as a study of such a case, approaches to the SAD phasing of orthorhombic Ric-8A crystals are described. The structure of Ric-8A was published with only a brief description of the phasing process [Zeng et al. (2019), Structure , 27 , 1137–1141]. Here, alternative approaches to determining the 40-atom sulfur substructure of the 103 kDa Ric-8A dimer that composes the asymmetric unit are explored. At the data-collection wavelength of 1.77 Å measured at the Frontier micro-focusing Macromolecular Crystallography (FMX) beamline at National Synchrotron Light Source II, the sulfur anomalous signal strength, |Δ ano |/σΔ ano ( d ′′/sig), approaches 1.4 at 3.4 Å resolution. The highly redundant, 11 000 000-reflection data set measured from 18 crystals was segmented into isomorphous clusters using BLEND in the CCP 4 program suite. Data sets within clusters or sets of clusters were scaled and merged using AIMLESS from CCP 4 or, alternatively, the phenix.scale_and_merge tool from the Phenix suite. The latter proved to be the more effective in extracting anomalous signals. The HySS tool in Phenix , SHELXC / D and PRASA as implemented in the CRANK 2 program suite were each employed to determine the sulfur substructure. All of these approaches were effective, although HySS , as a component of the phenix.autosol tool, required data from all crystals to find the positions of the sulfur atoms. Critical contributors in this case study to successful phase determination by SAD included (i) the high-flux FMX beamline, featuring helical-mode data collection and a helium-filled beam path, (ii) as recognized by many authors, a very highly redundant, multiple-crystal data set and (iii) the inclusion within that data set of data from crystals that were scanned over large ω ranges, yielding highly isomorphous and highly redundant intensity measurements.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

MOSIQS: Persistent Memory Object Storage With Metadata Indexing and Querying for Scientific Computing

Scientific applications often require high-bandwidth shared storage to perform joint simulations and collaborative data analytics. Shared memory pools provide a chance to satisfy such needs. Recently, a high-speed network such as Gen-Z utilizing persistent memory (PM) offers an opportunity to create a shared memory pool connected to compute nodes. However, there are several challenges to use scientific applications on the shared memory pool directly such as scalability, failure-atomicity, and lack of scientific metadata-based search and query. In this paper, we propose MOSIQS, a persistent memory object storage framework with metadata indexing and querying for scientific computing. We design MOSIQS based on the key idea that memory objects on PM pool can live beyond the application lifetime and can become the sharing currency for applications and scientists. MOSIQS provides an aggregate memory pool atop an array of persistent memory devices to store and access memory objects to accelerate scientific computing. MOSIQS uses a lightweight persistent memory key-value store to manage the metadata of memory objects, which enables memory object sharing. To facilitate metadata search and query over millions of memory objects resident on memory pool, we introduce Group Split and Merge (GSM), a novel persistent index data structure designed primarily for scientific datasets. GSM splits and merges dynamically to minimize the query search space and maintains low query processing time while overcoming the index storage overhead. MOSIQS is implemented on top of PMDK. We evaluate the proposed approach on many-core server with an array of real PM devices. Experimental results show that MOSIQS gains a 100% write performance improvement and executes multi-attribute queries efficiently with 2.7× less index storage overhead offering significant potential to speed up scientific computing applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Effects of Rolling Reduction on Critical Current Density and Microstructure of Bi-2212 Wires

Bi-2212 Rutherford cables have been fabricated into flat racetrack coils and canted-cosine-theta dipole magnets. The performance gap between the magnets made with Rutherford cables and the “short-sample-limit” is about 30%. To better understand the influence of Rutherford cable processing on the strand performance, we studied three Bi-2212 wires with filament architectures of 37 × 18 and 55 × 18 and diameters of 0.8 and 1.0 mm. To simulate the deformation caused by cabling process, the three wires were rolled with thickness reductions ranging from 10% to 30%. The aspect ratios of rolled strands are between 1.29 and 2.05. The low aspect-ratio wire is also an interesting form for fabricating solenoid coils with higher packing density. The round and rolled strands were heat-treated under 50 bar and with maximum heat treatment temperatures of 885.5 °C and 890.5 °C. The rolling deformation reduced filament size uniformity, resulting in filament merging in fully heat-treated wires. It was found that rolling reduction reduced wire critical current density (JE) by 16 to 18%, but the JE decrease saturated at 15 to 20% of the thickness reduction. It is believed that the reduced JE results from the filament merging caused by rolling and non-uniform shrinking during overpressure heat treatment.

Bi-2212 wire↗

DOE OSTI2026

Multi-ignition fire complexes drive extreme fire years and impacts

Climate change is intensifying fire behavior, with the largest and fastest-spreading fires causing the greatest impacts on people and ecosystems. Yet the mechanisms driving variability and trends in large fires remain poorly understood. Using 12-hour satellite-derived fire tracking data from 2012 to 2023, we show that the merging of separate ignitions into multi-ignition complexes is a key process amplifying fire size and destructive potential across temperate and boreal ecoregions. Multi-ignition fires account for 31% of the burned area in California and 59% in the Arctic-boreal domain, spread faster and persist longer than single-ignition fires, and disproportionately contribute to extreme fire years in California, Canada, and Siberia. They also generate stronger atmospheric feedbacks, produce more pyrocumulonimbus events, and strain firefighting capacity by dispersing suppression resources. Recognizing and accounting for fire-merging dynamics are critical for improving wildfire prediction, risk assessment, and management.

Environmental sciences↗

DOE OSTI2020

Shepherding Metadata Through the Building Lifecycle

Many different digital representations of a building are produced over the course of its lifecycle. These representations contain the metadata required to support different stages of the building, from initial planning and design, to construction and commissioning, through operations, audits, retrofits and maintenance. However, because of differences in the semantics, structure and syntax of these representations, the metadata they contain is not interoperable. We present a novel method for leveraging these representations to create a unified, authoritative Brick metadata model for a building that can be continually maintained over the course of the building lifecycle. A simple synchronization protocol relays inferred Brick metadata from existing metadata sources such as gbXML, BuildingSync, Project Haystack and Modelica to a central integration server, which merges the metadata into a valid Brick model.

Fierro, Gabe↗

DOE OSTI2025

Integrated structural dynamics uncover new modes of B12 photoreceptor activation

**SACLA** A crystallographic pump-power titration was first carried-out with pump laser fluences of 12, 30, 60 and 120 uJ.cm-2 and a time delay of 3 us. Then, a time-series was performed with a pump-laser fluence of 30 uJ.cm-2 (~2.4 absorbed photon per chromophore) and time-delays of 10 ns, 300 ns, 3 µs, 100 us and 3 ms. Finally, two time-delays (10 ns and 3 us) were collected with a pump laser fluence of 12 uJ.cm-2. Raw images, crystFEL streams and merged mtzs are available for all collected dat **SwissFEL** A time series with a pump laser fluence of 30 mJ.cm-2 was performed at time delys of 3 µs and 10 ms. Raw images, crystFEL streams and merged mtzs are available for all collected datasets. Refined detector geometry for each experimental campaign is also provided (crystFEL format)

RIOS-SANTACRUZ, Ronald↗

DOE OSTI2025

Integrated structural dynamics uncover new modes of B12 photoreceptor activation

**SACLA** A crystallographic pump-power titration was first carried-out with pump laser fluences of 12, 30, 60 and 120 ??J.cm-2 and a time delay of 3 ??s. Then, a time-series was performed with a pump-laser fluence of 30 ??J.cm-2 (~2.4 absorbed photon per chromophore) and time-delays of 10 ns, 300 ns, 3 ??s, 100 ??s and 3 ms. Finally, two time-delays (10 ns and 3 ??s) were collected with a pump laser fluence of 12 ??J.cm-2. Raw images, crystFEL streams and merged mtzs are available for all collected dat **SwissFEL** A time series with a pump laser fluence of 30 mJ.cm-2 was performed at time delys of 3 ??s and 10 ms. Raw images, crystFEL streams and merged mtzs are available for all collected datasets. Refined detector geometry for each experimental campaign is also provided (crystFEL format)

RIOS-SANTACRUZ, Ronald↗

DOE OSTI2025

BAMBAM (The Behavior and Advanced Mobility Big Access Model) [SWR-25-123]

Access modeling toolkit for Rust built on the RouteE Compass energy-aware route planner. The Behavior and Advanced Mobility Big Access Model (BAMBAM) is a mobility research platform for scalable access modeling. The process begins with a grid defined at some spatial granularity (e.g., census block or 1 km grid) and a variety of travel configurations. For each grid cell and configuration, the platform executes constrained searches, uses the results to index points of interest (POI), and aggregates the findings to the grid level. It provides researchers access through R or Python running on HPC. The platform automates the import and merging of datasets from a variety of sources including data.gov (with automatic merging of Tiger/Lines geometries), OpenStreetMaps, OvertureMaps, and GTFS. It is built upon RouteE Compass, a scalable, energy-aware route planner written in Rust, extended to model multiple travel modes.

Fitzgerald, Robert [National Renewable Energy Labo↗

DOE OSTI2022

NetGraf: An End-to-End Learning NetworkMonitoring Service (NetGraf) v1

NetGraf is a novel end-to-end learning monitoring system that utilizes current monitoring tools, merges multiple data sources into one dashboard for easy use, and provides machine learning libraries to analyze the data and perform real-time anomaly findings. Using a database backend, NetGraf can learn performance trends and show users if network performance has degraded. We demonstrate how NetGraf can easily be deployed through automation services and linked to multiple monitoring sources to collect data. Via the machine learning innovation and merging various data sources, NetGraf aims to fulfill the need for holistic learning network telemetry monitoring. To the best of our knowledge, this is the first-ever end-to-end learning monitoring service. We demonstrate its use on two network setups to showcase its impact.

Mohammed, Bashir↗

DOE OSTI2026

lumicap v0.1

Automated HDR luminance imaging system designed for daylighting research and building science. It controls a fisheye-lens camera to capture time-lapse bracket sequences, merges them into calibrated HDR images, and runs a full post-processing pipeline — all unattended. Features: - Scheduled LDR bracket capture via gphoto2 - HDR merging with vignetting, ND filter, and fisheye projection corrections - Illuminance and luminance meter integration (Konica Minolta T-10A, LS-100/150) - Daylight glare probability (DGP) and solar position computation - Automated false-color rendering, JPEG thumbnails, and daily time-lapse video - CSV data logging per timestep Uses: - Long-term monitoring of daylight conditions in buildings - Glare analysis for occupant comfort research - Solar irradiance and sky luminance studies Advantages: - End-to-end automation — capture, calibration, analysis, and archiving run without manual intervention - Built on the proven Radiance toolchain, ensuring photometrically accurate HDR output - Hardware-agnostic meter support via serial auto-detection - Lightweight — no GUI overhead, deployable on a headless Raspberry Pi or similar embedded system

Wang, Taoning [Lawrence Berkeley National Laborato↗

DOE OSTI2021

Land Surface Temperature from GOES-East and GOES-West

Land surface temperature (LST) is an important climate parameter that controls the surface energy budget. For climate applications, information is needed at the global scale with representation of the diurnal cycle. To achieve global coverage there is a need to merge about five independent geostationary (GEO) satellites that have different observing capabilities. An issue of practical importance is the merging of independent satellite observations in areas of overlap. An optimal approach in such areas could eliminate the need for redundant computations by differently viewing satellites. We use a previously developed approach to derive information on LST from GOES-East (GOES-E), modify it for application to GOES-West (GOES-W) and implement it simultaneously across areas of overlap at 5-km spatial resolution. We evaluate the GOES-based LST against in situ observations and an independent MODIS product for the period of 2004–09. The methodology proposed minimizes differences between satellites in areas of overlap. The mean and median values of the differences in monthly mean LST retrieved from GOES-E and GOES-W at 0600 UTC for July are 0.01 and 0.11 K, respectively. Similarly, at 1800 UTC the respective mean and median value of the differences were 0.15 and 1.33 K. These findings can provide guidelines for potential users to decide whether the reported accuracy based on one satellite alone, meets their needs in area of overlap. Since the 6 yr record of LST was produced at hourly time scale, the data are well suited to address scientific issues that require the representation of LST diurnal cycle or the diurnal temperature range (DTR).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

A New CIERRA Gridded Product Climatology for LIS/OTD

The GLM-CIERRA processing generates two products: A level-2 cluster feature dataset that merges flashes that should have been a single flash following the clustering algorithm flash definition (for GLM, this is due to the LCFA thresholds); A set of level-3 gridded products including Flash Extent Density, Convective Probability, etc. The CIERRA Level-3 products are generated on a 0.1 degree grid. This is suboptimal given the spatial variations in GLM pixel size AND the size of gridpoints in the output grid. As a stepping-stone towards developing improved GLM-CIERRA grids, I am testing pixel matching techniques on the LIS/OTD data. The goal is to maintain accuracy while vastly improving computational efficiency. The CIERRA reclustering codes are also being applied to LIS / OTD to merge flashes split by the “first fit” clustering technique. The end result will be standardized grids at the nominal resolution of each instrument (5 km for LIS, 10 km for OTD) that take into account the pixel geometry for each event that comprises a given reclustered flash.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Evaluation of Programming Language-Aware Diffs for Improving Developer Productivity

As the number of supported platforms for SNL software increases, so do the testing requirements. This increases the total time spent between when a developer submits code for testing, and when tests are completed. This in turn leads developers to hold off submitting code for testing, meaning that when code is ready for testing there's a lot more of it. This increases the likelihood of merge conflicts which the developer must resolve by hand -- because someone else touched the files near the lines the developer touched. Current text-based diff tools often have trouble resolving conflicts in these cases. Work in Europe and Japan has demonstrated that, using programming language aware diff tools (e.g., using the abstract syntax tree (AST) a compiler might generate) can reduce the manual labor necessary to resolve merge conflicts. These techniques can detect code blocks which have moved, as opposed than current text-based diff tools, which only detect insertions / deletions of text blocks. In this study, we evaluate one such tool, GumTree, and see how effective it is as a replacement for traditional text-based diff approaches.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

The feasibility of electron beam slip stacking in EIC Rapid Cycling Synchrotron

Announced in 2020, the Electron Ion Collider will be constructed at Brookhaven National Lab (BNL) by modifying the existing Relativistic Heavy Ion Collider (RHIC) facility. Among the alterations include the installation of an electron storage ring (ESR) and a Rapid Cycling Synchrotron (RCS) in the existing RHIC tunnel. The RCS will accelerate polarized electrons from 400MeV to 5GeV,10GeV and 18 GeV and transfer it to the ESR. The LINAC source produces 7nC per shot meanwhile the RCS requires 28nC per bunch of charge. Currently, it is planned to inject 4 bunches into adjacent RF buckets and then merge them into a single RF bucket using fields from several RF cavities. However, this requires a kicker with an exceptionally fast rise and fall time to inject into adjacent RF bucket without disturbing the existing circulating bunch and this requires harmonic RF kickers. Our study focuses on determining the feasibility of an alternate particle injection method that will utilize slip stacking, a method that accommodates the circulation of multiple beams with different momentum in the same azimuthal space of the beampipe, thus permitting the accumulation of charge from several shots into a single RF bucket. We find the momentum aperture required for slip stacking using current RCS beam parameters exceeds the RCS’s momentum deviation limit,dp/p = 1.5%. We determine the appropriate dimensions the beam must have to enable slip stacking and conduct a literature review of slip stacking schemes in other facilities. The literature review tentatively indicates that slip stacking has not been attempted on electron beams at a major accelerator facility.. The slip stacking approach has the potential to save the cost of the harmonic RF kicker and bunch merging cavities.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Evolution of the electrothermal instability from thick rod z pinches subject to dynamically and statically applied axial magnetic field

LDRD Project 229427 aimed to determine how electrothermal instability (ETI) driven heating on a z-pinch rod pulsed with intense current evolves under mixed magnetic field (azimuthal + axial) conditions, which is pertinent to pulsed-power-driven magnetically-insulated transmission lines and physics targets. Experiments focused on diagnosing ETI-driven heating from deliberately-machined and well-characterized micron-scale surface defects (referred to as engineered defects or ED). Prior to the start of this project, understanding of how unmagnetized (B z =0) ED evolve had been obtained—simulations largely reproduce the experimentally observed high temperature spots which develop at the poles of bare/uncoated ED. Project 229427 extended the Mykonos Facility ED experimental platform to include axial field. In the first class of experiments, axial field was provided “dynamically” via a helical return can (HRC). In this case, B z and B θ rise at the same rate. Generally, the HRC generated magnetic field at a fixed polarization angle Φ B =arctan(B z /B θ )=15° on the rod's surface. In the second class of experiments, axial field was provided “statically” via a slow-rising (millisecond) external Helmholtz coil pair. In this case, B z was effectively constant/static throughout the 100 ns rise of the Mykonos current. For either case, a primary goal was to determine whether ETI provides a helical seed perturbation for the subsequent growth of the helical magneto Rayleigh-Taylor modes observed in MagLIF (static B z ) and dynamic screw pinch (DSP, dynamic B z ) experiments. When dynamic field was applied using an HRC, emissions from individual ED aligned toward Φ B , while emissions from ED within pairs elongated and preferentially merged along Φ B . These data strongly support that for a randomized defect distribution, heating from nearby current-density perturbations will favorably merge about Φ B to generate an extended seed perturbation that aligns toward the surface-field polarization, and this may impact the orientation of subsequent MRT growth on imploding liners. The results from the static field experiments were largely inconclusive, as any ETI heating rotation, if present, was obscured/overwhelmed by local/random heating from ED rim imperfections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Efficient Detection of Emission-line Galaxies in the Cl0016+1609 and MACSJ1621.4+3810 Supercluster Filaments Using SITELLE

We observe a system of filaments and clusters around Cl0016+1609 and MACSJ1621.4+3810 using the SITELLE Fourier transform spectrograph at the Canada–France–Hawaii Telescope. For Cl0016+1609 (z = 0.546), the observations span an 11.8 Mpc × 4.3 Mpc region along an eastern filament that covers the main cluster core, as well as two 4.3 Mpc × 4.3 Mpc regions that each cover southern subclumps. For MACSJ1621.4+3810 (z = 0.465), 3.9 Mpc × 3.9 Mpc around the main cluster core is covered. We present the frequency and location of the emission-line galaxies and their emission-line images, and calculate the star formation rates, specific star formation rates, and merger statistics. In Cl0016+1609, we find 13 [O ii] 3727 Å emitting galaxies with star formation rates between 0.2 and 14.0 M {sub ⊙} yr{sup −1}. Of these, 91{sub −10}{sup +3}% are found in regions with moderate local galaxy density, avoiding the dense cluster cores. These galaxies follow the main filament of the superstructure and are mostly blue and disky, with several showing close companions and merging morphologies. In MACSJ1621.4+3810, we find 10 emission-line sources. All are blue (100{sub −15}{sup +0}%), with 40{sub −12}{sup +16}% classified as disky and 60{sub −16}{sup +12}% as merging systems. Eight avoid the cluster core (80{sub −17}{sup +7}%), but two (20{sub −7}{sup +17}%) are found near high-density regions, including the brightest cluster galaxy (BCG). These observations push the spectroscopic study of galaxies in filaments beyond z ∼ 0.3 to z ∼ 0.5. Their efficient confirmation is paramount to their usefulness as more galaxy surveys come online.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Chandra Observations of the Spectacular A3411–12 Merger Event

We present deep Chandra observations of A3411–12, a remarkable merging cluster that hosts the most compelling evidence for electron reacceleration at cluster shocks to date. Using the ${Y}_{{\rm{X}}}\mbox{--}M$ scaling relation, we find r 500 ~ 1.3 Mpc, ${M}_{500}=(7.1\pm 0.7)\times {10}^{14}\ {M}_{\odot }$, ${kT}=6.5\pm 0.1\,\mathrm{keV}$, and a gas mass of ${M}_{{\rm{g}},500}=(9.7\pm 0.1)\times {10}^{13}{M}_{\odot }$. The gas mass fraction within r 500 is ${f}_{{\rm{g}}}=0.14\pm 0.01$. We compute the shock strength using density jumps to conclude that the Mach number of the merging subcluster is small ($M\leqslant {1.15}_{-0.09}^{+0.14}$). Here, we also present density, temperature, pseudo-pressure, and pseudo-entropy maps. Based on the pseudo-entropy map, we conclude that the cluster is undergoing a mild merger, consistent with the small Mach number. On the other hand, radio relics extend over Mpc scale in the A3411–12 system, which strongly suggests that a population of energetic electrons already existed over extended regions of the cluster.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

On the H I Content of MaNGA Major Merger Pairs

The role of H I content in galaxy interactions is still under debate. To study the H I content of galaxy pairs at different merging stages, we compile a sample of 66 major-merger galaxy pairs and 433 control galaxies from the Sloan Digital Sky Survey IV (SDSS-IV) MaNGA IFU survey. In this study, we adopt kinematic asymmetry as a new effective indicator to describe the merging stage of galaxy pairs. With archival data from the HI-MaNGA survey and new observations from the Five-hundred-meter Aperture Spherical radio Telescope (FAST), we investigate the differences in H I gas fraction (f H I ), star formation rate (SFR), and H I star formation efficiency (SFE H I ) between the pair and control samples. Our results suggest that the H I gas fraction of major-merger pairs on average is marginally decreased by ~15% relative to isolated galaxies, implying mild H I depletion during galaxy interactions. Compared to isolated galaxies, pre-passage paired galaxies have similar f H I , SFR, and SFE H I , while pairs during the pericentric passage have weakly decreased f H I (–0.10 ± 0.05 dex), significantly enhanced SFR (0.42 ± 0.11 dex), and SFE H I (0.48 ± 0.12 dex). When approaching the apocenter, paired galaxies show marginally decreased f H I (–0.05 ± 0.04 dex), comparable SFR (0.04 ± 0.06 dex), and SFE H I (0.08 ± 0.08 dex). We propose that the marginally detected H i depletion may originate from the gas consumption in fueling the enhanced H2 reservoir of galaxy pairs. In addition, new FAST observations also reveal a H I absorber (N H I ~ 4.7 × 10 21 cm –2 ), which may suggest gas infalling and the triggering of active galactic nuclei activity.

79 ASTRONOMY AND ASTROPHYSICS↗