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

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The Chemical Inventory of the Planet-hosting Disk PDS 70

As host to two accreting planets, PDS 70 provides a unique opportunity to probe the chemical complexity of atmosphere-forming material. We present ALMA Band 6 observations of the PDS 70 disk and report the first chemical inventory of the system. With a spatial resolution of 0."4–0."5 (~50 au), 12 species are detected, including CO isotopologs and formaldehyde, small hydrocarbons, HCN and HCO{sup +} isotopologs, and S-bearing molecules. SO and CH{sub 3}OH are not detected. All lines show a large cavity at the center of the disk, indicative of the deep gap carved by the massive planets. The radial profiles of the line emission are compared to the (sub)millimeter continuum and infrared scattered light intensity profiles. Different molecular transitions peak at different radii, revealing the complex interplay between density, temperature, and chemistry in setting molecular abundances. Column densities and optical depth profiles are derived for all detected molecules, and upper limits obtained for the nondetections. Excitation temperature is obtained for H{sub 2}CO. Deuteration and nitrogen fractionation profiles from the hydrocyanide lines show radially increasing fractionation levels. Comparison of the disk chemical inventory to grids of chemical models from the literature strongly suggests a disk molecular layer hosting a carbon-to-oxygen ratio C/O > 1, thus providing for the first time compelling evidence of planets actively accreting high C/O ratio gas at present time.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Hazardous Chemical Inventory Guidelines, Purpose, and Process

The Environment, Safety, and Health Planning department at Sandia National Laboratories is interested in the purchase and storage of chemicals and their potential impact following an uncontrolled release. The large number of projects conducted at SNL make tracking every chemical purchase impractical; therefore, attention is focused on hazardous substances purchased in large quantities. Chemicals and quantities of concern are determined through regulatory guidelines; e.g., the OSHA Process Safety Management list, the EPA Risk Management Plan list, and the Department of Energy Subcommittee on Consequence Assessment and Protective Actions Emergency Response Planning Guidelines. Based on these regulations, a list of chemicals with quantities of concern was created using the Aerial Locations of Hazardous Atmospheres (ALOHA) and SCREEN View chemical dispersion modelling software. The nature of this report does not draw conclusions, rather it documents the logic for a chemicals of concern list to ensure compliance with various regulations and form the basis for monitoring chemicals that may affect hazard classification. Hazardous Chemical Inventory Guidelines, Purpose, and Process 4 This page left blank.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A Near-infrared Chemical Inventory of the Atmosphere of 55 Cancri e

We present high-resolution near-infrared spectra taken during eight transits of 55 Cancri e, a nearby low-density super-Earth with a short orbital period (<18 hr). While this exoplanet’s bulk density indicates a possible atmosphere, one has not been detected definitively. Our analysis relies on the Doppler cross-correlation technique, which takes advantage of the high spectral resolution and broad wavelength coverage of our data, to search for the thousands of absorption features from hydrogen-, carbon-, and nitrogen-rich molecular species in the planetary atmosphere. Although we are unable to detect an atmosphere around 55 Cancri e, we do place strong constraints on the levels of HCN, NH{sub 3}, and C{sub 2}H{sub 2} that may be present. In particular, at a mean molecular weight of 5 amu, we can rule out the presence of HCN in the atmosphere down to a volume mixing ratio (VMR) of 0.02%, NH{sub 3} down to a VMR of 0.08%, and C{sub 2}H{sub 2} down to a VMR of 1.0%. If the mean molecular weight is relaxed to 2 amu, we can rule out the presence of HCN, NH{sub 3}, and C{sub 2}H{sub 2} down to VMRs of 0.001%, 0.0025%, and 0.08%, respectively. Our results reduce the parameter space of possible atmospheres consistent with the analysis of Hubble Space Telescope/WFC3 observations by Tsiaras et al. and indicate that if 55 Cancri e harbors an atmosphere, it must have a high mean molecular weight or clouds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Construction Health and Safety

This poster outlines several projects conducted on behalf of the construction EHS&Q staff at INL. Among the projects outlined is noise dosimetry conducted on numerous people working with the construction projects, chemical inventories gathered from several construction subcontractors, and secondary chemical container label creation.

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Environmental Compliance through Inventory Management

This poster serves as an overview of the summer 2024 Environmental Program Department Internship projects. These include updating the air emissions inventory to appropriately calculate the previous year's emissions for all relevant sources at the Batavia site, as well as beginning a site-wide chemical inventory to eventually establish a database to track all non-household chemicals at the lab.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Leveraging Radiofrequency Identification Success Beyond Hazardous Material Inventory Management at a National Laboratory

Effective inventory management can be overshadowed by conflicting priorities in organizational procedures, particularly in research-focused institutions such as national laboratories that handle expensive, delicate, and hazardous materials. Here, this study investigated the potential of radiofrequency identification (RFID) technology, currently used for hazardous chemical inventory, in applications with higher metal interference and absorption, specifically pressure release device (PRD) compliance and nuclear container management, at Lawrence Livermore National Laboratory (LLNL). This study was done to document best practices to enhance inventory identification speeds for inventory reconciliation and inventory recall and to explore optimal configurations for RFID implementation compared to traditional manual methods of equipment management. Tests were conducted to determine the ideal RFID tag orientation (read at angles of 0°, 90°, and 270°), various container layouts (linear, separated, curved, operational), and ID methods such as manual, barcode, and RFID performing three trials per method per orientation. Results indicated that 0° was the optimal read angle for minimizing metallic interference, and the operational and curved arrangements significantly outperformed the linear and separated configurations in read speed. 3D printed mounts were developed and tested, increasing the read range of the RFID reader by up to 235% in cases of high metallic interference. The RFID technology demonstrated an average speed increase of 65% over a simplified manual identification, which supports the conclusion that RFID is a more efficient method for large hazardous inventory management and equipment reconciliation. Additionally, capturing meta-data, such as location and date, can be used to query for inventory recall and automated updating of record information.

42 ENGINEERING↗
DOE OSTI2022

Using groundwater noble gas measurements to confirm paleorecharge hypotheses at Pahute Mesa, Nevada National Security Site, Nevada, USA

Pahute Mesa (Nevada, USA) was the site of 85 underground nuclear tests between 1965 and 1992 whose residual radio-chemical inventory poses a contaminant threat to local groundwater resources. To assess the fate and transport of these radionuclides in groundwater, several geochemical studies, including this one, have been conducted to understand long-term groundwater flow patterns at, and downgradient of, Pahute Mesa. Groundwater samples from the Pahute Mesa area at the Nevada National Security Site were analyzed for noble gases ( 3 He/ 4 He isotopic ratio and He, Ne, Kr, Ar and Xe concentrations) to infer groundwater recharge temperatures and provide additional evidence in support of groundwater flow patterns and the presence of late-pluvial Pleistocene groundwater. These data confirm recent findings (based on groundwater geochemistry and isotope compositions) that most recharge in the area occurred under temperature conditions much cooler than are found today, except near major drainages where ephemeral run of continues to recharge shallow groundwater. These noble gas data indicate that noble gas recharge temperatures and terrigenic He components have been reset where groundwater has flowed upward over barriers formed by caldera margins, or near the regional discharge area (Oasis Valley) where shallow groundwater has interacted with shallow soil gas. This evidence from groundwater noble gas measurements, in combination with other isotopic and geochemical studies, supports the current understanding of the unusual hydrogeology and recharge history of Pahute Mesa.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Computational materials assessment of the D/Li-stripping neutron source as a prototypical facility for fusion materials testing

As the US fusion materials community awaits the selection and design of a fusion prototypical neutron source (FPNS), a risk reduction exercise has been conducted to (i) provide an updated materials performance evaluation using state-of-the-art computational materials modeling, (ii) expand on legacy analysis based on pure Fe to other relevant fusion structural materials types, and (iii) ensure that materials response under FPNS operational conditions is consistent with referential fusion reactor conditions. The current paper describes the efforts undertaken to assemble a comprehensive computational methodology that includes neutronics, primary damage calculations, atomistic simulations of displacement cascades, chemical inventory evolution calculations, and a computational thermodynamic analysis of emerging phases during irradiation. Our work extends existing studies in pure Fe to reduced-activation ferritic/martensitic steels, tungsten, silicon carbide, and vanadium alloys. We focus on the single-beam deuteron/lithium-stripping neutron source behind the IFMIF-DONES concept, which we assess against ITER, two DEMO designs, and an ideal pure 14-MeV flux. Our analysis indicates that, within standard uncertainties inherent to the models employed, the DONES concept adequately captures fusion conditions in the four materials analyzed. Our work is intended as a comprehensive irradiation damage analysis of fusion-representative neutron sources, to be used for further neutron source evaluation and fusion facility operation.

Marian, Jaime [Univ. of California, Los Angeles, C↗
DOE OSTI2023

HD 222925: A New Opportunity to Explore the Astrophysical and Nuclear Conditions of r-process Sites

Abstract With the most trans-iron elements detected of any star outside the solar system, HD 222925 represents the most complete chemical inventory among metal-poor stars enhanced with elements made by the rapid neutron capture (“ r ”) process. As such, HD 222925 may be a new “template” for the observational r -process, where before the (much higher-metallicity) solar r -process residuals were used. In this work, we test under which conditions a single site accounts for the entire elemental r -process abundance pattern of HD 222925. We found that several of our tests—with the single exception of the black hole–neutron star merger case—challenge the single-site assumption by producing an ejecta distribution that is highly constrained, in disagreement with simulation predictions. However, we found that ejecta distributions that are more in line with simulations can be obtained under the condition that the nuclear data near the second r -process peak are changed. Therefore, for HD 222925 to be a canonical r -process template likely as a product of a single astrophysical source, the nuclear data need to be reevaluated. The new elemental abundance pattern of HD 222925—including the abundances obtained from space-based, ultraviolet (UV) data—call for a deeper understanding of both astrophysical r -process sites and nuclear data. Similar UV observations of additional r -process–enhanced stars will be required to determine whether the elemental abundance pattern of HD 222925 is indeed a canonical template (or an outlier) for the r -process at low metallicity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The R -process Alliance: A Nearly Complete R -process Abundance Template Derived from Ultraviolet Spectroscopy of the R -process-enhanced Metal-poor Star HD 222925 *

We present a nearly complete rapid neutron-capture process (r-process) chemical inventory of the metal-poor ([Fe/H] = -1.46 ± 0.10) r-process-enhanced ([Eu/Fe] = +1.32 ± 0.08) halo star HD 222925. This abundance set is the most complete for any object beyond the solar system, with a total of 63 metals detected and seven with upper limits. It comprises 42 elements from 31 ≤ Z ≤ 90, including elements rarely detected in r-process-enhanced stars, such as Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, W, Re, Os, Ir, Pt, and Au. We derive these abundances from an analysis of 404 absorption lines in ultraviolet spectra collected using the Space Telescope Imaging Spectrograph on the Hubble Space Telescope and previously analyzed optical spectra. A series of appendices discusses the atomic data and quality of fits for these lines. The r-process elements from Ba to Pb, including all elements at the third r-process peak, exhibit remarkable agreement with the solar r-process residuals, with a standard deviation of the differences of only 0.08 dex (17%). In contrast, deviations among the lighter elements from Ga to Te span nearly 1.4 dex, and they show distinct trends from Ga to Se, Nb through Cd, and In through Te. The r-process contribution to Ga, Ge, and As is small, and Se is the lightest element whose production is dominated by the r-process. The lanthanide fraction, log X La = -1.39 ± 0.09, is typical for r-process-enhanced stars and higher than that of the kilonova from the GW170817 neutron-star merger event. We advocate adopting this pattern as an alternative to the solar r-process-element residuals when confronting future theoretical models of heavy-element nucleosynthesis with observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Standard Analysis Report INV-SAR-79, Revision 0 Chemical and Cement Components 2023 Inventory Estimates

This standard analysis report provides the estimates for the chemical (oxyanions and complexing agents) and cement components with a data collection cut-off date of December 31, 2023. These estimates will be included in a Performance Assessment Inventory Report developed for the U.S. Department of Energy (DOE) performance assessment (PA) for the 2026 Compliance Recertification Application (CRA).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Chemical and Cement Components 2021 Inventory Estimates for Additional Panels National Environmental Policy Act Analysis

This standard analysis report provides the estimates for the chemical (oxyanions and complexing agents) and cement components with a data collection cut-off date of December 31, 2021. These estimates will be included in a response to an inventory data request developed for the U.S. Department of Energy (DOE) performance assessment (PA) for the National Environmental Policy Act (NEPA) analysis on additional panels for the Waste Isolation Pilot Plant (WIPP).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Standard Analysis Report INV-SAR-81, Revision 0 Chemical and Cement Components 2023 Inventory Estimates for the Interim State Performance Assessment of the Waste Isolation Pilot Plant

This standard analysis report provides the estimates for the chemical (oxyanions and complexing agents) and cement components with a data collection cut-off date of December 31, 2023. These estimates will be included in a Performance Assessment Inventory Report developed for the U.S. Department of Energy (DOE) interim state repository configuration performance assessment (PA) for the 2026 Compliance Recertification Application (CRA).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

A comparative study of two-way and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US: performance evaluation and impacts of chemistry–meteorology feedbacks on air quality

The two-way coupled Weather Research and Forecasting and Community Multiscale Air Quality (WRF-CMAQ) model has been developed to more realistically represent the atmosphere by accounting for complex chemistry–meteorology feedbacks. In this study, we present a comparative analysis of two-way (with consideration of both aerosol direct and indirect effects) and offline coupled WRF v3.4 and CMAQ v5.0.2 over the contiguous US. Long-term (5 years from 2008 to 2012) simulations using WRF-CMAQ with both offline and two-way coupling modes are carried out with anthropogenic emissions based on multiple years of the U.S. National Emission Inventory and chemical initial and boundary conditions derived from an advanced Earth system model (i.e., a modified version of the Community Earth System Model/Community Atmospheric Model). The comprehensive model evaluations show that both two-way WRF-CMAQ and WRF-only simulations perform well for major meteorological variables such as temperature at 2 m, relative humidity at 2 m, wind speed at 10 m, precipitation (except for against the National Climatic Data Center data), and shortwave and longwave radiation. Both two-way and offline CMAQ also show good performance for ozone (O3) and fine particulate matter (PM 2.5 ). Due to the consideration of aerosol direct and indirect effects, two-way WRF-CMAQ shows improved performance over offline coupled WRF and CMAQ in terms of spatiotemporal distributions and statistics, especially for radiation, cloud forcing, O 3 , sulfate, nitrate, ammonium, elemental carbon, tropospheric O 3 residual, and column nitrogen dioxide (NO 2 ). For example, the mean biases have been reduced by more than 10 W m –2 for shortwave radiation and cloud radiative forcing and by more than 2 ppb for max 8 h O 3 . However, relatively large biases still exist for cloud predictions, some PM 2.5 species, and PM 10 that warrant follow-up studies to better understand those issues. The impacts of chemistry–meteorological feedbacks are found to play important roles in affecting regional air quality in the US by reducing domain-average concentrations of carbon monoxide (CO), O 3 , nitrogen oxide (NO x ), volatile organic compounds (VOCs), and PM 2.5 by 3.1 % (up to 27.8 %), 4.2 % (up to 16.2 %), 6.6 % (up to 50.9 %), 5.8 % (up to 46.6 %), and 8.6 % (up to 49.1 %), respectively, mainly due to reduced radiation, temperature, and wind speed. The overall performance of the two-way coupled WRF-CMAQ model achieved in this work is generally good or satisfactory and the improved performance for two-way coupled WRF-CMAQ should be considered along with other factors in developing future model applications to inform policy making.

58 GEOSCIENCES↗
DOE OSTI2020

The Chemical Management System (CMS): A Useful Tool for Inventory Management

Comprehensive inventory management is central to the efficient operation of any facility that uses and stores chemicals. There are numerous software packages available that perform this function satisfactorily. Most commercially available inventory management software is regulatory or procurement focused and usually comes with upfront or monthly fees. Finally, this report describes freely downloadable software developed at Sandia National Laboratories that delivers an effective inventory management system with an additional focus on chemical security.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A System for Standardizing and Combining U.S. Environmental Protection Agency Emissions and Waste Inventory Data

The U.S. Environmental Protection Agency (USEPA) provides databases that agglomerate data provided by companies or states reporting emissions, releases, wastes generated, and other activities to meet statutory requirements. These databases, often referred to as inventories, can be used for a wide variety of environmental reporting and modeling purposes to characterize conditions in the United States. Yet, users are often challenged to find, retrieve, and interpret these data due to the unique schemes employed for data management, which could result in erroneous estimations or double-counting of emissions. To address these challenges, a system called Standardized Emission and Waste Inventories (StEWI) has been created. The system consists of four python modules that provide rapid access to USEPA inventory data in standard formats and permit filtering and combination of these inventory data. When accessed through StEWI, reported emissions of carbon dioxide to air and ammonia to water are reduced approximately two- and four-fold, respectively, to avoid duplicate reporting. StEWI will greatly facilitate the use of USEPA inventory data in chemical release and exposure modeling and life cycle assessment tools, among other things. To date, StEWI has been used to build the recent USEEIO model and the baseline electricity life cycle inventory database for the Federal LCA Commons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

CATMoS: Collaborative Acute Toxicity Modeling Suite

Background: Humans are exposed to tens of thousands of chemical substances that need to be assessed for their potential toxicity. Acute systemic toxicity testing serves as the basis for regulatory hazard classification, labeling, and risk management. However, it is cost- and time-prohibitive to evaluate all new and existing chemicals using traditional rodent acute toxicity tests. In silico models built using existing data facilitate rapid acute toxicity predictions without using animals. Objectives: The U.S. Interagency Coordinating Committee on the Validation of Alternative Methods Acute Toxicity Workgroup organized an international collaboration to develop in silico models for predicting acute oral toxicity based on five different endpoints: LD50 value, U.S. Environmental Protection Agency hazard categories, Globally Harmonized System for Classification and Labelling hazard categories, very toxic chemicals (LD50 =50 mg/kg), and non-toxic chemicals (LD50 >2000 mg/kg). Methods: An acute oral toxicity data inventory for 11,992 chemicals was compiled, split into training and evaluation sets, and made available to 35 participating international research groups that submitted a total of 139 predictive models. Predictions that fell within the applicability domains of the submitted models were evaluated using external validation sets. These were then combined into consensus models to leverage strengths of individual approaches. Results: The resulting consensus predictions, which leverage the collective strengths of each individual model, form the Collaborative Acute Toxicity Modeling Suite (CATMoS). CATMoS demonstrated high performance in terms of accuracy and robustness when compared to in vivo results. Discussion: CATMoS is being evaluated by regulatory agencies for its utility and applicability as a potential replacement for in vivo rat acute oral toxicity studies. CATMoS predictions for over 800,000 chemicals have been made available via the NTP’s Integrated Chemical Environment. The models are also implemented in a free, standalone open-source tool, OPERA, which allows predictions of new and untested chemicals to be made.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2023

Lithium Production in North America: A Review

This report provides a detailed literature review and preliminary life cycle inventory for producing lithium (Li) chemicals—lithium carbonate (Li 2 CO 3 ) and lithium hydroxide (LiOH)—from sedimentary clays in the North America, as was incorporated into the GREET® 2023 model release. It also updates the status and life cycle inventory of Li chemical production from low Li content brines via direct lithium extraction (DLE) from our previous work in GREET 2022. All life cycle inventory updates are based on preliminary economic assessment studies conducted by various commercial entities engaged in this industry. If produced successfully, Li chemicals from North American reserves can be significant in meeting the United States’ strategic goal of ensuring a robust and secure supply of a strategic mineral that is critical to its decarbonization initiatives.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗