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DOE OSTI2025

CONFLUX: A standardized framework to calculate reactor antineutrino flux

Nuclear fission reactors are abundant sources of antineutrinos for neutrino physics experiments. The flux and spectrum of antineutrinos emitted by a reactor can indicate its activity and composition, suggesting potential applications of neutrino measurements beyond fundamental scientific studies that may be valuable to society. The utility of reactor antineutrinos for applications and fundamental science is dependent on the availability of precise predictions of these emissions. For example, in the last decade, disagreements between reactor antineutrino measurements and models have inspired revision of reactor antineutrino calculations and standard nuclear databases as well as searches for new fundamental particles not predicted by the Standard Model of particle physics. Past predictions and descriptions of the methods used to generate them are documented to varying degrees in the literature, with different modeling teams incorporating a range of methods, input data, and assumptions. The resulting difficulty in accessing or reproducing past models and reconciling results from differing approaches complicates the future study and application of reactor antineutrinos. The CONFLUX (Calculation Of Neutrino FLUX) software framework is a neutrino prediction tool built with the goal of simplifying, standardizing, and democratizing the process of reactor antineutrino flux calculations. CONFLUX includes three primary methods for calculating the antineutrino emissions of nuclear reactors or individual beta decays that incorporate common nuclear data and beta decay theory. The software is prepackaged with the current nuclear databases, including ENDF.B/VIII, JEFF-3.3, and ENSDF, and it includes the capability to predict time-dependent reactor emissions, adjust nuclear database or beta decay inputs/assumptions, and propagate related sources of uncertainty. Here, this paper describes the CONFLUX software structure, details the methods used for flux and spectrum calculations, and provides examples of potential use cases.

Zhang, Xianyi [Lawrence Livermore National Laborat↗

DOE OSTI2022

Statistics on magnetic properties of Co compounds: A database-driven method for discovering Co-based ferromagnets

The search for new ferromagnetic compounds is often targeted at known structure families, particularly those containing iron, cobalt, and manganese. Here, we propose a method to expand this search to lesser-known structure types, using a database of experimental Curie and Néel temperatures. This study, in particular, illustrates the case of compounds containing the element cobalt, and we demonstrate how the use of such a database can lead to the discovery of ferromagnetic materials that had previously been overlooked. We report statistics from a literature survey of the magnetic properties of Co-based compounds with more than 33 at. % Co. We classify more than 13 000 compounds by structure type, cobalt content, and magnetic ground state. From these data, compounds TaCo 2 Ga, La 6 Co 13 Bi, and Nd 2 Co 3 were identified as potential ferromagnets, and we confirm their ferromagnetic ordering theoretically via first-principles calculations and experimentally via synthesis and characterization measurements. In addition, the analysis is focused on the collection of data trends and discovery of ferromagnetic materials with easy-axis magnetic anisotropy. Both known ferromagnetic materials with unknown magnetic anisotropy, and unstudied compounds were considered. From the subset of known ferromagnets with unknown anisotropy, the compound Co 2 Mg was synthesized, characterized, and determined to have easy-axis magnetic anisotropy at room temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning

The macrodomain of severe acute respiratory syndrome coronavirus 2 nonstructural protein 3 is required for viral pathogenesis and is an emerging antiviral target. We previously performed an x-ray crystallography–based fragment screen and found submicromolar inhibitors by fragment linking. However, these compounds had poor membrane permeability and liabilities that complicated optimization. Here, we developed a shape-based virtual screening pipeline—FrankenROCS. We screened the Enamine high-throughput collection of 2.1 million compounds, selecting 39 compounds for testing, with the most potent binding with a 130 μM median inhibitory concentration (IC 50 ). We then paired FrankenROCS with an active learning algorithm (Thompson sampling) to efficiently search the Enamine REAL database of 22 billion molecules, testing 32 compounds with the most potent binding with a 220 μM IC 50 . Further optimization led to analogs with IC 50 values better than 10 μM. This lead series has improved membrane permeability and is poised for optimization. FrankenROCS is a scalable method for fragment linking to exploit synthesis-on-demand libraries.

Science & Technology - Other Topics↗

DOE OSTI2025

DiMER

SAND2025-04145O DiMER is a Python based tool that helps researchers understand the functions of genes by searching through multiple biological databases. It takes user-provided data and scans various databases to find the best matches for gene functions, generating a clear summary of results. DiMER identifies the most relevant functional annotations and improves upon previous annotations by replacing instances of "unknown protein function" with more accurate descriptions. DiMER requires minimal setup. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mageeney, Catherine [Sandia National Lab. (SNL-CA)↗

NASA NTRS1981

Technology and Economics, Inc. Technology Application Team

Technology + Economics, Inc. (T+E), under contract to the NASA Headquarters Technology Transfer Division, operates a Technology Applications Team (TATeam) to assist in the transfer of NASA-developed aerospace technology. T+E's specific areas of interest are selected urban needs at the local, county, and state levels. T+E contacts users and user agencies at the local, state, and county levels to assist in identifying significant urban needs amenable to potential applications of aerospace technology. Once viable urban needs have been identified in this manner, or through independent research, T+E searches the NASA technology database for technology and/or expertise applicable to the problem. Activities currently under way concerning potential aerospace applications are discussed.

Ballard, T.↗

NASA NTRS1992

The NSO FTS database program and archive (FTSDBM)

Data from the NSO Fourier transform spectrometer is being re-archived from half inch tape onto write-once compact disk. In the process, information about each spectrum and a low resolution copy of each spectrum is being saved into an on-line database. FTSDBM is a simple database management program in the NSO external package for IRAF. A command language allows the FTSDBM user to add entries to the database, delete entries, select subsets from the database based on keyword values including ranges of values, create new database files based on these subsets, make keyword lists, examine low resolution spectra graphically, and make disk number/file number lists. Once the archive is complete, FTSDBM will allow the database to be efficiently searched for data of interest to the user and the compact disk format will allow random access to that data.

Lytle, D. M.↗

NASA NTRS1999

Summary of Work for Joint Research Interchanges with DARWIN Integrated Product Team 1998

The intent of Stanford University's SciVis group is to develop technologies that enabled comparative analysis and visualization techniques for simulated and experimental flow fields. These techniques would then be made available under the Joint Research Interchange for potential injection into the DARWIN Workspace Environment (DWE). In the past, we have focused on techniques that exploited feature based comparisons such as shock and vortex extractions. Our current research effort focuses on finding a quantitative comparison of general vector fields based on topological features. Since the method relies on topological information, grid matching and vector alignment is not needed in the comparison. This is often a problem with many data comparison techniques. In addition, since only topology based information is stored and compared for each field, there is a significant compression of information that enables large databases to be quickly searched. This report will briefly (1) describe current technologies in the area of comparison techniques, (2) will describe the theory of our new method and finally (3) summarize a few of the results.

Hesselink, Lambertus↗

NASA NTRS1999

Summary of Work for Joint Research Interchanges with DARWIN Integrated Product Team

The intent of Stanford University's SciVis group is to develop technologies that enabled comparative analysis and visualization techniques for simulated and experimental flow fields. These techniques would then be made available un- der the Joint Research Interchange for potential injection into the DARWIN Workspace Environment (DWE). In the past, we have focused on techniques that exploited feature based comparisons such as shock and vortex extractions. Our current research effort focuses on finding a quantitative comparison of general vector fields based on topological features. Since the method relies on topological information, grid matching an@ vector alignment is not needed in the comparison. This is often a problem with many data comparison techniques. In addition, since only topology based information is stored and compared for each field, there is a significant compression of information that enables large databases to be quickly searched. This report will briefly (1) describe current technologies in the area of comparison techniques, (2) will describe the theory of our new method and finally (3) summarize a few of the results.

Hesselink, Lambertus↗

NASA NTRS1999

Integrated Computational System for Aerodynamic Steering and Visualization

In February of 1994, an effort from the Fluid Dynamics and Information Sciences Divisions at NASA Ames Research Center with McDonnel Douglas Aerospace Company and Stanford University was initiated to develop, demonstrate, validate and disseminate automated software for numerical aerodynamic simulation. The goal of the initiative was to develop a tri-discipline approach encompassing CFD, Intelligent Systems, and Automated Flow Feature Recognition to improve the utility of CFD in the design cycle. This approach would then be represented through an intelligent computational system which could accept an engineer's definition of a problem and construct an optimal and reliable CFD solution. Stanford University's role focused on developing technologies that advance visualization capabilities for analysis of CFD data, extract specific flow features useful for the design process, and compare CFD data with experimental data. During the years 1995-1997, Stanford University focused on developing techniques in the area of tensor visualization and flow feature extraction. Software libraries were created enabling feature extraction and exploration of tensor fields. As a proof of concept, a prototype system called the Integrated Computational System (ICS) was developed to demonstrate CFD design cycle. The current research effort focuses on finding a quantitative comparison of general vector fields based on topological features. Since the method relies on topological information, grid matching and vector alignment is not needed in the comparison. This is often a problem with many data comparison techniques. In addition, since only topology based information is stored and compared for each field, there is a significant compression of information that enables large databases to be quickly searched. This report will (1) briefly review the technologies developed during 1995-1997 (2) describe current technologies in the area of comparison techniques, (4) describe the theory of our new method researched during the grant year (5) summarize a few of the results and finally (6) discuss work within the last 6 months that are direct extensions from the grant.

Hesselink, Lambertus↗

NASA NTRS1981

Copying Machine Improvement

Manufacturer of the Model 2210 copying machine was looking for a plastic valve bushing material that could be produced by a low-cost injection molding process to replace the unsuitable valve bushing they were using. NERAC conducted a computer search of the NASA database and was able to supply Nashua Corporation with several technical reports in their area of interest. Information aided the company's development of a urethane valve bushing which solved the problem and created a dramatic reduction in unit cost.

Source record↗

NASA NTRS2003

Discovery of a New Nearby Star

We report the discovery of a nearby star with a very large proper motion of 5.06 +/- 0.03 arcsec/yr. The star is called SO025300.5+165258 and referred to herein as HPMS (high proper motion star). The discovery came as a result of a search of the SkyMorph database, a sensitive and persistent survey that is well suited for finding stars with high proper motions. There are currently only 7 known stars with proper motions greater than 5 arcsec/yr. We have determined a preliminary value for the parallax of pi = 0.43 +/- 0.13 arcsec. If this value holds our new star ranks behind only the Alpha Centauri system (including Proxima Centauri) and Barnard's star in the list of our nearest stellar neighbours. The spectrum and measured tangential velocity indicate that HPMS is a main-sequence star with spectral type M6.5. However, if our distance measurement is correct, the HPMS is underluminous by 1.2 +/- 0.7 mag.

Teegarden, B. J.↗

NASA NTRS2011

Antarctic Meteorite Classification and Petrographic Database

The Antarctic Meteorite collection, which is comprised of over 18,700 meteorites, is one of the largest collections of meteorites in the world. These meteorites have been collected since the late 1970's as part of a three-agency agreement between NASA, the National Science Foundation, and the Smithsonian Institution [1]. Samples collected each season are analyzed at NASA s Meteorite Lab and the Smithsonian Institution and results are published twice a year in the Antarctic Meteorite Newsletter, which has been in publication since 1978. Each newsletter lists the samples collected and processed and provides more in-depth details on selected samples of importance to the scientific community. Data about these meteorites is also published on the NASA Curation website [2] and made available through the Meteorite Classification Database allowing scientists to search by a variety of parameters

Todd, Nancy S.↗

NASA NTRS2014

Analysis of Aviation Safety Reporting System Incident Data Associated With the Technical Challenges of the Vehicle Systems Safety Technology Project

This analysis was conducted to support the Vehicle Systems Safety Technology (VSST) Project of the Aviation Safety Program (AVsP) milestone VSST4.2.1.01, "Identification of VSST-Related Trends." In particular, this is a review of incident data from the NASA Aviation Safety Reporting System (ASRS). The following three VSST-related technical challenges (TCs) were the focus of the incidents searched in the ASRS database: (1) Vechicle health assurance, (2) Effective crew-system interactions and decisions in all conditions; and (3) Aircraft loss of control prevention, mitigation, and recovery.

Withrow, Colleen A.↗

NASA NTRS2014

Flight Deck Interval Management Display

The User Guide details the Access Database provided with the Flight Deck Interval Management (FIM) Display Elements, Information, & Annunciations program. The goal of this User Guide is to support ease of use and the ability to quickly retrieve and select items of interest from the Database. The Database includes FIM Concepts identified in a literature review preceding the publication of this document. Only items that are directly related to FIM (e.g., spacing indicators), which change or enable FIM (e.g., menu with control buttons), or which are affected by FIM (e.g., altitude reading) are included in the database. The guide has been expanded from previous versions to cover database structure, content, and search features with voiced explanations.

Lancaster, Jeff↗

NASA NTRS2016

Validating MODIS Above-Cloud Aerosol Optical Depth Retrieved from Color Ratio Algorithm Using Direct Measurements Made by NASA's Airborne AATS and 4STAR Sensors

We present the validation analysis of above-cloud aerosol optical depth (ACAOD) retrieved from the color ratio method applied to MODIS cloudy-sky reflectance measurements using the limited direct measurements made by NASAs airborne Ames Airborne Tracking Sunphotometer (AATS) and Spectrometer for Sky-Scanning, Sun-Tracking Atmospheric Research (4STAR) sensors. A thorough search of the airborne database collection revealed a total of five significant events in which an airborne sun photometer, coincident with the MODIS overpass, observed partially absorbing aerosols emitted from agricultural biomass burning, dust, and wildfires over a low-level cloud deck during SAFARI-2000, ACE-ASIA 2001, and SEAC4RS 2013 campaigns, respectively. The co-located satellite-airborne match ups revealed a good agreement (root-mean-square difference less than 0.1), with most match ups falling within the estimated uncertainties associated with the MODIS retrievals (about -10 to +50 ). The co-retrieved cloud optical depth was comparable to that of the MODIS operational cloud product for ACE-ASIA and SEAC4RS, however, higher by 30-50% for the SAFARI-2000 case study. The reason for this discrepancy could be attributed to the distinct aerosol optical properties encountered during respective campaigns. A brief discussion on the sources of uncertainty in the satellite-based ACAOD retrieval and co-location procedure is presented. Field experiments dedicated to making direct measurements of aerosols above cloud are needed for the extensive validation of satellite based retrievals.

airborne sun photometer↗

NASA NTRS2016

Meteorite Falls and the Fragmentation of Meteorites

In order to understand the fragmentation of objects entering the atmosphere and why some produce more fragments than others, I have searched the Meteoritical Society database for meteorites greater than 20 kilograms that fell in the USA, China, and India. I also studied the video and film records of 21 fireballs that produced meteorites. A spreadsheet was prepared that noted smell, fireball, explosion, whistling, rumbling, the number of fragments, light, and impact sounds. Falls with large numbers of fragments were examined to look for common traits. These were: the Norton County aubrite, explosion and a flare greater than 100 fragments; the Forest City H5 chondrite explosion, a flare, a dust trail, 505 specimens; the Richardton H5 chondrite explosion and light, 71 specimens; the Juancheng H5 chondrite explosion, a rumbling, a flare, a dust trail,1000 specimens; the Tagish Lake C2 chondrite explosion, flare, dust trail, 500 specimens. I conclude that fragmentation is governed by the following: (1) Bigger meteors undergo more stress which results in more specimens; (2) Harder meteorites also require more force to break them up which will cause greater fragmentation; (3) Force and pressure are directly proportional during falls. General observations made were; (1) Meteorites produce fireballs sooner due to high friction; (2) Meteors tend to explode as well because of high stress; (3) Softer meteorites tend to cause dust trails; (4) Some falls produce light as they fall at high velocity. I am grateful to NASA Ames for this opportunity and Derek Sears, Katie Bryson, and Dan Ostrowski for discussions.

fragmentations↗

DOE OSTI2024

A fast comparative genome browser for diverse bacteria and archaea

Genome sequencing has revealed an incredible diversity of bacteria and archaea, but there are no fast and convenient tools for browsing across these genomes. It is cumbersome to view the prevalence of homologs for a protein of interest, or the gene neighborhoods of those homologs, across the diversity of the prokaryotes. We developed a web-based tool, fast . genomics , that uses two strategies to support fast browsing across the diversity of prokaryotes. First, the database of genomes is split up. The main database contains one representative from each of the 6,377 genera that have a high-quality genome, and additional databases for each taxonomic order contain up to 10 representatives of each species. Second, homologs of proteins of interest are identified quickly by using accelerated searches, usually in a few seconds. Once homologs are identified, fast . genomics can quickly show their prevalence across taxa, view their neighboring genes, or compare the prevalence of two different proteins. Fast . genomics is available at https://fast.genomics.lbl.gov .

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Essential oils used in dermocosmetics: Review about its biological activities

Abstract Introduction Currently, the demand for the use of constituents of natural origin in cosmetic formulations in detriment of synthetic compounds is noticeable. Several studies assess the potential of essential oils when incorporated into various cosmetic formulations and study their biological activities. This work intends to prepare a literature review on essential oils tested in dermocosmetic formulations and whose biological activities were evaluated through in vitro and/or in vivo tests. The main objectives for this study were as follows: to identify the essential oils that have been used in cosmetic formulations; and compile information on the main biological activities tested in cosmetic formulations. Methods A search was carried out until 2021 in the scientific databases PubMed and Web of Science, using different search terms, and several scientific articles from in vitro and in vivo studies in animals and clinical trials were selected and analyzed of involving development dermocosmetic formulations containing essential oils and the analysis of their biological activities. Results These studies demonstrate that the antimicrobial activity (antibacterial and antifungal) is the one most studied, mainly through in vitro tests. In vivo studies were also carried out either in animals or in clinical studies showing different effects, such as repellent action, inhibition of hair growth, and action against migraine. Regarding formulations, it was evident that creams are the most used. Conclusions There is enormous potential for the use of essential oils in future formulations in the cosmetic and pharmaceutical industry, in particular as preservatives, exploring their other biological activities.

Cunha, Cassandra↗