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NASA NTRS1993

The stellar population and luminosity function in M31 bulge and Inner Disk Fields

We report infrared photometry and stellar identifications for stars in five fields in the M31 bulge located from 2 to 11 arcmin from the nucleus. These fields have been chosen such that the bulge/disk star ratio predicted from Kent's (1989) small bulge model varies from 7:1 to 1:5, allowing a study of near pure disk and near pure bulge stellar populations. We reject the hypothesis of Davies et al. (1991) that luminous stars found within 500 pc of the nucleus are due to a contaminating disk population. We find that the bulge contains stars in excess of M(sub bol) = -5 mag and that the bulge luminosity function has a distinct shape different from the disk fields. We find many stars redder than (J-K) = 2 mag, and suggest that these stars may be the counterparts of the IRAS-selected Galactic bulge Miras studied by Whitelock et at. (1991). The number of bright stars (M(sub bol) is less than -5 mag) falls off more rapidly than the r band surface brightness. By building model fields out of a bulge luminosity function and artificial stars, we are able to show that the change in the luminosity function toward the center cannot be explained simply by the mismeasurement of overcrowded star images. However, these tests also raise the possibility that the asymptotic giant branch (AGB) tip may be approximately equal to 1 mag fainter than actually measured in our most crowded field, reaching only M(sub bol) = -5. We compare observed counts of AGB stars with those predicted from theoretical lifetimes using a technique of general interest for this problem, the Fuel Consumption Theorem of Renzini & Buzzoni (1986) Spectral Evolution of Galaxies (Reidel, Dordrecht). Our methodology is generally applicable to the study of other resolved extragalactic stellar populations. The number of observed stars per magnitude up to a luminosity of M(bol) = -5.5 mag is consistent with AGB evolution of the whole population of the innermost bulge field with the standard lifetime on the AGB of 1.3 Myr/mag. We advance the possibility that the bulge of M31 may be younger than the oldest Galactic globular clusters. We note that M33 has recently been found to have an r(exp 1/4)-law spheroid consisting of intermediate-age stars; bulges can form later than the old halo population.

Rich, R. Michael↗

DOE OSTI2024

Driving forces for particle-based crystallization: From experiments to theory and simulations

The multi-step crystallization processes involving the formation of stable building blocks that subsequently assemble into a crystal are ubiquitous in mineral formation and biomineralization and are particularly attractive in materials synthesis. Utilizing these pathways offers the approach to overcoming the restrictions on the expression of various crystal faces imposed by the interfacial energy during monomer-by-monomer growth to unlock the breadth of architectures with unique properties. Further, controlling particle-based crystallization proved challenging despite its promise due to the complex interdependence of interfacial forces and their non-linear dependence on synthesis parameters. Here, the status of the development of state-of-the-art approaches to measuring interparticle forces and predictive theoretical models of particle-based crystallization are reviewed.

36 MATERIALS SCIENCE↗

NASA NTRS2010

Ares I-X Ground Diagnostic Prototype

Automating prelaunch diagnostics for launch vehicles offers three potential benefits. First, it potentially improves safety by detecting faults that might otherwise have been missed so that they can be corrected before launch. Second, it potentially reduces launch delays by more quickly diagnosing the cause of anomalies that occur during prelaunch processing. Reducing launch delays will be critical to the success of NASA's planned future missions that require in-orbit rendezvous. Third, it potentially reduces costs by reducing both launch delays and the number of people needed to monitor the prelaunch process. NASA is currently developing the Ares I launch vehicle to bring the Orion capsule and its crew of four astronauts to low-earth orbit on their way to the moon. Ares I-X will be the first unmanned test flight of Ares I. It is scheduled to launch on October 27, 2009. The Ares I-X Ground Diagnostic Prototype is a prototype ground diagnostic system that will provide anomaly detection, fault detection, fault isolation, and diagnostics for the Ares I-X first-stage thrust vector control (TVC) and for the associated ground hydraulics while it is in the Vehicle Assembly Building (VAB) at John F. Kennedy Space Center (KSC) and on the launch pad. It will serve as a prototype for a future operational ground diagnostic system for Ares I. The prototype combines three existing diagnostic tools. The first tool, TEAMS (Testability Engineering and Maintenance System), is a model-based tool that is commercially produced by Qualtech Systems, Inc. It uses a qualitative model of failure propagation to perform fault isolation and diagnostics. We adapted an existing TEAMS model of the TVC to use for diagnostics and developed a TEAMS model of the ground hydraulics. The second tool, Spacecraft Health Inference Engine (SHINE), is a rule-based expert system developed at the NASA Jet Propulsion Laboratory. We developed SHINE rules for fault detection and mode identification. The prototype uses the outputs of SHINE as inputs to TEAMS. The third tool, the Inductive Monitoring System (IMS), is an anomaly detection tool developed at NASA Ames Research Center and is currently used to monitor the International Space Station Control Moment Gyroscopes. IMS automatically "learns" a model of historical nominal data in the form of a set of clusters and signals an alarm when new data fails to match this model. IMS offers the potential to detect faults that have not been modeled. The three tools have been integrated and deployed to Hangar AE at KSC where they interface with live data from the Ares I-X vehicle and from the ground hydraulics. The outputs of the tools are displayed on a console in Hangar AE, one of the locations from which the Ares I-X launch will be monitored. The full paper will describe how the prototype performed before the launch. It will include an analysis of the prototype's accuracy, including false-positive rates, false-negative rates, and receiver operating characteristics (ROC) curves. It will also include a description of the prototype's computational requirements, including CPU usage, main memory usage, and disk usage. If the prototype detects any faults during the prelaunch period then the paper will include a description of those faults. Similarly, if the prototype has any false alarms then the paper will describe them and will attempt to explain their causes.

Schwabacher, Mark↗

DOE OSTI2020

Ad Hoc File Systems for High-Performance Computing

Storage backends of parallel compute clusters are still based mostly on magnetic disks, while newer and faster storage technologies such as flash-based SSDs or non-volatile random access memory (NVRAM) are deployed within compute nodes. Including these new storage technologies into scientific workflows is unfortunately today a mostly manual task, and most scientists therefore do not take advantage of the faster storage media. One approach to systematically include nodelocal SSDs or NVRAMs into scientific workflows is to deploy ad hoc file systems over a set of compute nodes, which serve as temporary storage systems for single applications or longer-running campaigns. This paper presents results from the Dagstuhl Seminar 17202 “Challenges and Opportunities of User-Level File Systems for HPC” and discusses application scenarios as well as design strategies for ad hoc file systems using node-local storage media. The discussion includes open research questions, such as how to couple ad hoc file systems with the batch scheduling environment and how to schedule stage-in and stage-out processes of data between the storage backend and the ad hoc file systems. Also presented are strategies to build ad hoc file systems by using reusable components for networking and how to improve storage device compatibility. Various interfaces and semantics are presented, for example those used by the three ad hoc file systems BeeOND, GekkoFS, and BurstFS. Their presentation covers a range from file systems running in production to cutting-edge research focusing on reaching the performance limits of the underlying devices.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Simulation of Radiation-Induced DNA Damage With the Code RITRACKS

INTRODUCTION DNA damage is one of the most physiologically important effects of ionizing radiation. Clustered DNA damage events, like double-strand breaks (DSBs), have the most notable biological consequences. DNA damage types depend on both the track structure of the radiation and the spatial organization of the DNA. High linear energy transfer (LET) charged nuclei, found in galactic cosmic rays (GCR), are known to produce large numbers of complex DNA damage events. The human genome is packaged into chromatin, which can take on locus-dependent and cell type-dependent spatial conformations that correspond to epigenetic states, such as more open, extended structures in transcriptionally active chromatin. These epigenetic differences can affect DNA break patterns in response to ionizing radiation, potentially creating distinct DNA repair and signaling outcomes across the genome in different cells. MATERIAL AND METHODS The code RITRACKS (Relativistic Ion Tracks), which simulates stochastic radiation track structures and radiation chemistry, was used to model damage on isolated and histone-bound DNA by various types of ions and photons. The changes made to the code to perform radiation-induced DNA damage, and simulation results on single nucleosomes are given in our recent paper. In this work, the DNA building capabilities of RITRACKS have been extended to simulate more complex DNA structures build on the coarse-grain simulation framework meso-WLCsim. This code can sample generic chromatin fiber conformation ensembles based on the geometry of nucleosomes and mechanical properties of DNA. Using RITRACKS, we simulated the fragment length distributions (FLD) of irradiated DNA structures built using the chromatin conformations of WLCsim and obtained results representative of those obtained with Radiation-Induced Correlated Cleavage with sequencing (RICC-Seq) experiments [6]. We have also performed Fe ion and photon irradiations of K562, IMR90, BJ and RPE-1 cells at NSRL to experimentally validate results. Sample processing and data analysis are in progress and any available preliminary results will be discussed. DISCUSSION The recent updates in the code RITRACKS allow the calculation of several quantities such as the DNA damage yield and the FLD. This approach can be used to model epigenetic state-specific chromatin structure parameters to leverage the epigenetic state data available for many human cell types to infer relative DNA damage sensitivity among genomic loci.

I Plante↗

DOE OSTI2022

Beyond mass: detecting secondary halo properties with galaxy-galaxy lensing

ABSTRACT Secondary halo properties beyond mass, such as the mass accretion rate (MAR), concentration, and the half mass scale, are essential in understanding the formation of large-scale structure and dark matter haloes. In this paper, we study the impact of secondary halo properties on the galaxy-galaxy lensing observable, ΔΣ. We build an emulator trained on N-body simulations to model ΔΣ and quantify the impact of different secondary parameters on the ΔΣ profile. We focus on the impact of MAR on ΔΣ. We show that a 3σ detection of variations in MAR at fixed halo mass could be achieved with the Hyper Suprime Cam survey assuming no baryonic effects and a proxy for MAR with scatter <1.5. We show that the full radial profile of ΔΣ depends on secondary properties at fixed halo mass. Consequently, an emulator that can perform full shape fitting yields better than two times improvement upon the constraints on MAR than only using the outer part of the halo. Finally, we highlight that miscentring and MAR impact the radial profile of ΔΣ in a similar fashion, implying that miscentring and MAR need to be modelled jointly for unbiased estimates of both effects. We show that present-day lensing data sets have the statistical capability to place constraints on halo MAR within our assumptions. Our analysis opens up new possibilities for observationally measuring the assembly history of the dark matter haloes that host galaxies and clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

A widely adaptable habitat construction system utilizing space resources

This study suggests that the cost of providing accommodations for various manned activities in space may be reduced by the extensive use of resources that are commonly found throughout the solar system. Several concepts are proposed for converting these resources into simple products with many uses. Concrete is already being considered as a possible moonbase material. Manufacturing equipment should be as small and simple as possible, which leads to the idea of molding it into miniature modules that can be produced and assembled in large numbers to create any conceivable shape. Automated equipment could build up complex structures by laying down layer after layer in a process resembling stereolithography. These tiny concrete blocks handle compression loads and provide a barrier to harmful radiation. They are joined by a web of tension members that could be made of wire or fiber-reinforced plastic. The finished structure becomes air-tight with the addition of a flexible liner. Wire can be made from the iron modules found in lunar soil. In addition to its structural role, a relatively simple apparatus can bend and weld it into countless products like chairs and shelving that would otherwise need to be supplied from Earth. Wire woven into a loose blanket could be an effective micrometeoroid shield, tiny wire compression beams could be assembled into larger beams which in turn form larger beams to create very large space-frame structures. A technology developed with lunar materials could be applied to the moons of Mars or the asteroids. To illustrate its usefulness several designs for free-flying habitats are presented. They begin with a minimal self-contained living unit called the Cubicle. It may be multiplied into clusters called Condos. These are shown in a rotating tether configuration that provides a substitute for gravity. The miniature block proposal is compared with an alternate design based on larger triangular components and a tetrahedral geometry. The overall concept may be expanded to envision city-sized self-sufficient environments where humans could confortably live their entire lives. One such proposal is the Hive. It is configured around a unique sunlight collection system that could provide all its energy needs and that could be scaled up to compensate for the reduced solar intensity at greater distances from the sun. Its outer perimeter consists of a cylindrical section mated to two conical end walls that taper inwards toward a small aperture at the center of rotation. Light collected by two huge mirrors of unusual design enters the aperture and is redirected to the inside of the cylinder. The conical end walls are shielded from direct sunlight and are designed to radiate heat into space. They are lined with air ducts that passively recirculate the atmosphere while extracting moisture by condensation. Although there is no immediate demand for spacecraft on this scale, their consideration can influence even the earliest stages of the development process.

Wykes, Harry B.↗

NASA NTRS2012

Particle Filtering for Model-Based Anomaly Detection in Sensor Networks

A novel technique has been developed for anomaly detection of rocket engine test stand (RETS) data. The objective was to develop a system that postprocesses a csv file containing the sensor readings and activities (time-series) from a rocket engine test, and detects any anomalies that might have occurred during the test. The output consists of the names of the sensors that show anomalous behavior, and the start and end time of each anomaly. In order to reduce the involvement of domain experts significantly, several data-driven approaches have been proposed where models are automatically acquired from the data, thus bypassing the cost and effort of building system models. Many supervised learning methods can efficiently learn operational and fault models, given large amounts of both nominal and fault data. However, for domains such as RETS data, the amount of anomalous data that is actually available is relatively small, making most supervised learning methods rather ineffective, and in general met with limited success in anomaly detection. The fundamental problem with existing approaches is that they assume that the data are iid, i.e., independent and identically distributed, which is violated in typical RETS data. None of these techniques naturally exploit the temporal information inherent in time series data from the sensor networks. There are correlations among the sensor readings, not only at the same time, but also across time. However, these approaches have not explicitly identified and exploited such correlations. Given these limitations of model-free methods, there has been renewed interest in model-based methods, specifically graphical methods that explicitly reason temporally. The Gaussian Mixture Model (GMM) in a Linear Dynamic System approach assumes that the multi-dimensional test data is a mixture of multi-variate Gaussians, and fits a given number of Gaussian clusters with the help of the wellknown Expectation Maximization (EM) algorithm. The parameters thus learned are used for calculating the joint distribution of the observations. However, this GMM assumption is essentially an approximation and signals the potential viability of non-parametric density estimators. This is the key idea underlying the new approach.

Solano, Wanda↗

DOE OSTI2026

Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗

NASA NTRS2004

The Development of Two Science Investigator-led Processing Systems (SIPS) for NASA's Earth Observation System (EOS)

In 2001, NASA Goddard Space Flight Center's Laboratory for Terrestrial Physics started the construction of a science Investigator-led Processing System (SIPS) for processing data from the Ozone Monitoring Instrument (OMI) which will launch on the Aura platform in mid 2004. The Ozone Monitoring Instrument (OMI) is a contribution of the Netherlands Agency for Aerospace Programs (NIVR) in collaboration with the Finnish Meteorological Institute (FMI) to the Earth Observing System (EOS) Aura mission. It will continue the Total Ozone Monitoring System (TOMS) record for total ozone and other atmospheric parameters related to ozone chemistry and climate. OMI measurements will be highly synergistic with the other instruments on the EOS Aura platform. The LTP previously developed the Moderate Resolution Imaging Spectrometer (MODIS) Data Processing System (MODAPS), which has been in full operations since the launches of the Terra and Aqua spacecrafts in December, 1999 and May, 2002 respectively. During that time, it has continually evolved to better support the needs of the MODIS team. We now run multiple instances of the system managing faster than real time reprocessings of the data as well as continuing forward processing. The new OMI Data Processing System (OMIDAPS) was adapted from the MODAPS. It will ingest raw data from the satellite ground station and process it to produce calibrated, geolocated higher level data products. These data products will be transmitted to the Goddard Distributed Active Archive Center (GDAAC) instance of the Earth Observing System (EOS) Data and Information System (EOSDIS) for long term archive and distribution to the public. The OMIDAPS will also provide data distribution to the OMI Science Team for quality assessment, algorithm improvement, calibration, etc. We have taken advantage of lessons learned from the MODIS experience and software already developed for MODIS. We made some changes in the hardware system organization, database and software to adapt the system for OMI. We replaced the fundamental database system, Sybase, with an Open Source RDBMS called PostgreSQL, and based the entire OMIDAPS on a cluster of Linux based commodity computers rather than the large SGI servers that MODAPS uses. Rather than relying on a central I/O server host, the new system distributes its data archive among multiple server hosts in the cluster. OMI is also customizing the graphical user interfaces and reporting structure to more closely meet the needs of the OMI Science Team. Prior to 2003, simulated OMI data and the science algorithms were not ready for production testing. We initially constructed a prototype system and tested using a 25 year dataset of Total Ozone Mapping Spectrometer (TOMS) and Solar Backscatter Ultraviolet Instrument (SBUV) data. This prototype system provided a platform to support the adaptation of the algorithms for OMI, and provided reprocessing of the historical data aiding in its analysis. In a recent reanalysis of the TOMS data, the OMIDAPS processed 108,000 full orbits of data through 4 processing steps per orbit, producing about 800,000 files (400 GiB) of level 2 and greater data files. More recently we have installed two instances of the OMIDAPS for integration and testing of OM1 science processes as they get delivered from the Science Team. A Test instance of the OMIDAPS has also supported a series of "Interface Confidence Tests" (ICTs) and End-to-End Ground System tests to ensure the launch readiness of the system. This paper will discuss the high-level hardware, software, and database organization of the OMIDAPS and how it builds on the MODAPS heritage system. It will also provide an overview of the testing and implementation of the production OMIDAPS.

Tilmes, Curt↗

NASA NTRS2002

STARDUST and Interplanetary Dust Particles - Big Science from Small Samples

Comets are primitive bodies that are widely believed to be a reservoir of preserved interstellar and circumstellar grains, and molecular cloud materials (organics). Direct samples of cometary dust along with interstellar grains will be returned by the STARDUST Mission in 2006. Analyses of interplanetary dust particles (IDPs) and analogue materials in the laboratory provide constraints and serve as "ground truth" for evaluating various hypotheses on the nature of comets and interstellar grains. Anhydrous IDPs are the most primitive remnants of the primordial Solar System, and are our only known samples of comets. These cometary lDPs are rich in preserved interstellar organic compounds II]. In addition, abundant interstellar silicates have recently been discovered in cluster lDPs [2]. In some of these IDPs, the presolar silicate abundance reaches 1 wt %, exceeding the total presolar grain abundance in meteorites by three orders of magnitude, where presolar silicates are still notably absent. The results to date support the idea that comets are rich in presolar materials, but are at odds with the common perception that they are 'pristine aggregates of interstellar grains'. These results underscore the scientific importance of sample return missions to comets. The technology for the analysis of micrometer-sized samples is well advanced. The newest generation of ion probe instruments allow for isotopic analyses at the submicrometer level. The nature of the organic matter is analyzed using Infrared and soft X-ray spectroscopy techniques on synchrotron-based instruments, also at the micrometer-scale and smaller. Electron microscopy and spectroscopy provide details on the mineralogy and chemistry of constituent grains in !DPs at nearly the atomic scale. Novel sample preparation techniques have been developed such that all of these measurements can now be made on the same 10 micrometer diameter particle. Returned comet samples captured in aerogel will pose new challenges in sample analysis, but should provide a major leap in our understanding of the fundamental building blocks of our Solar System.

Keller, L. P.↗

DOE OSTI2026

Connect microstructure evolution to property degradation with validated simulation

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗

DOE OSTI2021

Workflows Community Summit: Tightening the Integration between Computing Facilities and Scientific Workflows

Scientific workflows are used almost universally across science domains for solving complex and largescale computing and data analysis problems. The importance of workflows is highlighted by the fact that they have underpinned some of the most significant discoveries of the past decades. Many of these workflows have significant computational, storage, and communication demands, and thus must execute on a range of large-scale computer systems, from local clusters to public clouds and upcoming exascale HPC platforms. Managing these executions is often a significant undertaking, requiring a sophisticated and versatile software infrastructure. Historically, infrastructures for workflow execution consisted of complex, integrated systems, developed in-house by workflow practitioners with strong dependencies on a range of legacy technologies—even including sets of ad hoc scripts. Due to the increasing need to support workflows, dedicated workflow systems were developed to provide abstractions for creating, executing, and adapting workflows conveniently and efficiently while ensuring portability. While these efforts are all worthwhile individually, there are now hundreds of independent workflow systems. These workflow systems are created and used by thousands of researchers and developers, leading to a rapidly growing corpus of workflows research publications. The resulting workflow system technology landscape is fragmented, which may present significant barriers for future workflow users due to many seemingly comparable, yet usually mutually incompatible, systems that exist. In order to tackle some of the challenges described above, the DOE-funded ExaWorks and NSF-funded WorkflowsRI projects have organized in 2021 a series of events entitled the “Workflows Community Summit”. The third edition of the “Workflows Community Summit” explored workflows challenges and opportunities from the perspective of computing centers and facilities. This third summit builds on two prior summits (https://workflowsri.org/summits) that (i) established a high level vision for workflows research; and (ii) explored technical approaches for realizing that vision. The third summit brought together a small group of facilities representatives with the aim to understand how workflows are currently being used at each facility, how facilities would like to interact with workflow developers and users, how workflows fit with facility roadmaps, and what opportunities there are for tighter integration between facilities and workflows. This report documents and organizes the wealth of information provided by the participants before, during, and after the summit.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Reaction dynamics of S( 3 P) with 1,3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure calculations

Sulfur atoms serve as key players in diverse chemical processes, from astrochemistry at very low temperature to combustion at high temperature. Building upon our prior findings, showing cyclization to thiophenes following the reaction of ground-state sulfur atoms with dienes, we here extend this investigation to include many additional reaction products, guided by detailed theoretical predictions. The outcomes highlight the complex formation of products during intersystem crossing (ISC) to the singlet surfaces. Here, we employed crossed-beam velocity map imaging and high-level ab initio methods to explore the reaction of S( 3 P) with 1,3-butadiene and isoprene under single-collision conditions and in low-temperature flows. For the butadiene reaction, our experimental results show the formation of thiophene via H 2 loss, a 2H-thiophenyl radical through H loss, and thioketene through ethene loss at a slightly higher collision energy compared to previous observations. Complementary Chirped-Pulse Fourier-Transform mmWave spectroscopy (CP-FTmmW) measurements in a uniform flow confirmed the formation of thioketene in the reaction at 20 K. For the isoprene reaction, we observed analogous products along with the 2H-thiophenyl radical arising from methyl loss and C 3 H 4 S (loss of ethene or H 2 + acetylene). CP-FTmmW detected the formation of thioformaldehyde via loss of 1,3-butadiene, again in the 20 K flow. Coupled-cluster calculations on the pathways found by the automated kinetic workflow code KinBot support these findings and indicate ISC to the singlet surface, leading to the generation of various long-lived intermediates, including 5-membered heterocycles.

Lang, Jinxin↗

DOE OSTI2018

Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions

The research program supported by this DOE grant carried out both methodological development and computational applications of first-principles theoretical chemistry based on quantum mechanical wavefunctions, as directed toward understanding and harnessing the fundamental chemical physics of combustion. To build and refine the world’s database of thermochemistry, spectroscopy, and chemical kinetics, predictive and definitive computational methods are needed that push the envelope of modern electronic structure theory. The application of such methods has been made to gain comprehensive knowledge of the paradigmatic reaction networks by which the n- and i-propyl, t-butyl, and n-butyl radicals are oxidized by O 2 . Numerous ROO and QOOH intermediates in these R + O 2 reaction systems have been characterized along with the interconnecting isomerization transition states and the barriers leading to fragmentation. Other combustion-related intermediates have also been studied, including methylsulfinyl radical, cyclobutylidene, and radicals derived from acetaldehyde and vinyl alcohol. Theoretical advances have been achieved and made available to the scientific community by implementation into PSI4, an open-source electronic structure computer package emphasizing automation, advanced libraries, and interoperability. We have pursued the development of universal explicitly correlated methods applicable to general electronic wavefunctions, as well as a framework that allows multideterminant reference functions to be expressed as a single determinant from quasiparticle operators. Finally, a rigorous analytical tool for correlated wavefunctions has been created to elucidate dispersion interactions, which play essential roles in many areas of chemistry, but whose effects are often masked and enigmatic. Our research decomposes and analyzes the coupled-cluster electron correlation energy in molecular systems as a function of interelectronic distance. Concepts are emerging that can be used to explain the influence of dispersion on the thermochemistry of large hydrocarbons, including fuels important to combustion technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Cameco Corporation's Vision in Motion Project - 19128

Cameco Corporation is a world leader in uranium production. Cameco is also a major supplier of uranium processing services required to produce fuel for the generation of clean energy. These operations are based in Blind River, Cobourg and Port Hope, Ontario and are collectively referred to as the Fuel Services Division. The Fuel Services Division produces uranium trioxide from uranium ore concentrate at the Blind River Refinery. Cameco produces uranium hexafluoride and uranium dioxide at the Port Hope Conversion Facility. Cameco operates a fuel manufacturing facility in Port Hope, Ontario and a metal fabrication facility located in Cobourg, Ontario. The company manufactures fuel bundles utilized in the Candu reactors. Cameco is undertaking a major site cleanup and renewal of its Port Hope Conversion Facility (PHCF) which is located in the Municipality of Port Hope (MPH). This undertaking is known as the Vision in Motion (VIM) project. This project is unique and timely opportunity that has been made possible because of the Port Hope Area Initiative (PHAI). The PHAI Port Hope project is being undertaken by Canadian Nuclear Laboratories (CNL) and includes the construction of a long-term waste management facility (LTWMF) in the MPH. VIM entails an extensive remediation and redevelopment of much of the PHCF and includes: - the cleanup and demolition of a number of old or underutilized buildings; - the removal of contaminated soils, building materials and stored wastes; and - modifications to existing buildings at the PHCF with associated landscaping and infrastructure. Overall, the VIM project will allow for environmental remediation, improved site operations, enhancement of site safety and security through site design and improved aesthetics. This paper will discuss the status of this project underway at the Port Hope Conversion Facility. After years of community consultation, planning, and a successful environmental assessment and licensing of the project, the VIM project at the PHCF is now underway. Physical transfer of waste materials began in June 2018. Cameco is committed to seeing the project through to completion and is working with CNL to ensure this happens within the operating time frame of the LTWMF. Cameco keeps the CNSC and MPH well informed of all project related activities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2022

Constraints on Axions from Cosmic Distance Measurements

Axion couplings to photons could induce photon-axion conversion in the presence of magnetic fields in the Universe. This conversion could impact various cosmic distance measurements, such as luminosity distances to type Ia supernovae and angular distances to galaxy clusters, in different ways. In this paper we consider different combinations of the most up-to-date distance measurements to constrain the axion-photon coupling. Employing the conservative cell magnetic field model for the magnetic fields in the intergalactic medium (IGM) and ignoring the conversion in the intracluster medium (ICM), we find the upper bounds on axion-photon couplings to be around 5 × 10^(−12) (nG/B) √(Mpc/s) Ge/V for axion masses m(a) below 10^(−13) eV, where B is the strength of the IGM magnetic field, and s is the comoving size of the magnetic domains. When including the conversion in the ICM, the upper bound is lowered and could reach 5 × 10^(−13) Ge/V for m(a) < 5 × 10^(−12) eV. While this stronger bound depends on the ICM modeling, it is independent of the strength of the IGM magnetic field, for which there is no direct evidence yet. These constraints could be placed on firmer footing with an enhanced understanding and control of the astrophysical uncertainties associated with the IGM and ICM. All the bounds are determined by the shape of the Hubble rate as a function of redshift reconstructable from various distance measurements, and insensitive to today’s Hubble rate, of which there is a tension between early and late cosmological measurements. As an appendix, we discuss the model building challenges of the use of photon-axion conversion to make type Ia supernovae brighter to alleviate the Hubble problem/crisis.

Cosmology of Theories beyond the SM↗

DOE OSTI2024

Understanding the origin of early-type dwarfs: the spectrophotometric study of CGCG014−074

ABSTRACT Early-type dwarf galaxies constitute a prevalent population in the central regions of rich groups and clusters in the local Universe. These low-luminosity and low-mass stellar systems play a fundamental role in the assembly of the luminous galaxies observed today, according to the Lambda cold dark matter hierarchical theory. The origin of early-type dwarfs has been linked to the transformation of disc galaxies interacting with the intracluster medium, especially in dense environments. However, the existence of low-luminosity early-type galaxies in low-density environments presents a challenge to this scenario. This study presents a comprehensive photometric and spectroscopic analysis of the early-type dwarf galaxy CGCG014−074 using deep Gemini GMOS (Gemini Multi-Object Spectrograph) data, focusing on its peculiarities and evolutionary implications. CGCG014−074 exhibits distinct features, including a rotating inner disc, an extended stellar formation with a quiescent phase since about 2 Gyr ago, and the presence of boxy isophotes. From the kinematic analysis, we confirm CGCG014−074 as a nucleated early-type dwarf galaxy with embedded disc. The study of its stellar population parameters using different methods provides significant insights into the galaxy’s evolutionary history. These results show an old and metal-poor nucleus (${\sim}9.3$ Gyr and $\mathrm{[Z/H]}\sim -0.84$ dex), while the stellar disc is younger (${\sim}4.4$ Gyr) with a higher metallicity ($\mathrm{[Z/H]}\sim -0.40$ dex). These distinctive features collectively position CGCG014−074 as a likely building block galaxy that has evolved passively throughout its history.

Astronomy & Astrophysics↗