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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A Rapid Decision Support Tool for Estimating Impacts of a Vadose Zone Volatile Organic Compound Source on Groundwater and Soil Gas

Diminishing rates of subsurface volatile contaminant removal by soil vapor extraction (SVE) oftentimes warrants an in‐depth performance assessment to guide remedy decision‐making processes. Such a performance assessment must include quantitative approaches to better understand the impact of remaining vadose zone contamination on soil gas and groundwater concentrations. The spreadsheet‐based Soil Vapor Extraction Endstate Tool (SVEET) software functionality has recently been expanded to facilitate quantitative performance assessments. The updated version, referred to as SVEET2, includes expansion of the input parameter ranges for describing a site (site geometry, source characteristics, etc.), an expanded list of contaminants, and incorporation of elements of the Vapor Intrusion Estimation Tool for Unsaturated‐zone Sources software to provide soil gas concentration estimates for use in vapor intrusion evaluation. As part of the update, SVEET2 was used to estimate the impact of a tetrachloroethene (PCE) vadose zone source on groundwater concentrations, comparing SVEET2 results to field‐observed values at an undisclosed site where SVE was recently terminated. PCE concentrations from three separate monitoring wells were estimated by SVEET2 to be within the range of 6.0–6.7 μg/L, as compared to actual field concentrations that ranged from 3 to 11 μg/L PCE. These data demonstrate that SVEET2 can rapidly provide representative quantitative estimates of impacts from a vadose zone contaminant source at field sites. Finally, in the context of the SVE performance assessment, such quantitative estimates provide a basis to support remedial and/or regulatory decisions regarding the continued need for vadose zone volatile organic compound remediation or technical justification for SVE termination, which can significantly reduce the cost to complete for a site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The Catabolism of Lignin-Derived p-Methoxylated Aromatic Compounds by Rhodococcus jostii RHA1

Emergent strategies to valorize lignin, an abundant but underutilized aromatic biopolymer, include tandem processes that integrate chemical depolymerization and biological catalysis. To date, aromatic monomers from C-O bond cleavage of lignin have been converted to bioproducts, but the presence of recalcitrant C-C bonds in lignin limits the product yield. A promising chemocatalytic strategy that overcomes this limitation involves phenol methyl protection and autoxidation. Incorporating this into a tandem process requires microbial cell factories able to transform the p-methoxylated products in the resulting methylated lignin stream. In this study, we assessed the ability of Rhodococcus jostii RHA1 to catabolize the major aromatic products in a methylated lignin stream and elucidated the pathways responsible for this catabolism. RHA1 grew on a methylated pine lignin stream, catabolizing the major aromatic monomers: p-methoxybenzoate (p-MBA), veratrate, and veratraldehyde. Bioinformatic analyses suggested that a cytochrome P450, PbdA, and its cognate reductase, PbdB, are involved in p-MBA catabolism. Gene deletion studies established that both pbdA and pbdB are essential for growth on p-MBA and several derivatives. Furthermore, a deletion mutant of a candidate p-hydroxybenzoate (p-HBA) hydroxylase, ..delta..pobA, did not grow on p-HBA. Veratraldehyde and veratrate catabolism required both vanillin dehydrogenase (Vdh) and vanillate O-demethylase (VanAB), revealing previously unknown roles of these enzymes. Finally, a ..delta..pcaL strain grew on neither p-MBA nor veratrate, indicating they are catabolized through the ..beta..-ketoadipate pathway. This study expands our understanding of the bacterial catabolism of aromatic compounds and facilitates the development of biocatalysts for lignin valorization.

aromatic biopolymers↗
DOE OSTI2023

Characterization of a Novel CD4 Mimetic Compound YIR-821 against HIV-1 Clinical Isolates

Small CD4-mimetic compound (CD4mc), which inhibits the interaction between gp120 with CD4, acts as an entry inhibitor and induces structural changes in the HIV-1 envelope glycoprotein trimer (Env) through its insertion within the Phe43 cavity of gp120. Here, we recently developed YIR-821, a novel CD4mc, that has potent antiviral activity and lower toxicity than the prototype NBD-556. To assess the possibility of clinical application of YIR-821, we tested its antiviral activity using a panel of HIV-1 pseudoviruses from different subtypes. YIR-821 displayed entry inhibitor activity against 53.5% (21/40) of the pseudoviruses tested and enhanced neutralization mediated by coreceptor binding site (CoRBS) antibodies in 50% (16/32) of these. Furthermore, when we assessed the antiviral effects using a panel of pseudoviruses and autologous plasma IgG, enhancement of antibody-mediated neutralization activity was observed for 48% (15/31) of subtype B strains and 51% (28/55) of non-B strains. The direct antiviral activity of YIR-821 as an entry inhibitor was observed in 53% of both subtype B (27/51) and non-B subtype (40/75) pseudoviruses. Enhancement of antibody-dependent cellular cytotoxicity was also observed with YIR-821 for all six selected clinical isolates, as well as for the transmitted/founder (T/F) CH58 virus-infected cells. The sequence diversity in the CD4 binding site as well as other regions, such as the gp120 inner domain layers or gp41, may be involved in the multiple mechanisms related to the sensitive/resistant phenotype of the virus to YIR-821. Our findings may facilitate the clinical application of YIR-821.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Complete Genome Sequences of Four Natural Pseudomonas Isolates That Catabolize a Wide Range of Aromatic Compounds Relevant to Lignin Valorization

Many soil microorganisms have evolved catabolic strategies to utilize phenolic compounds arising from depolymerized lignin. We report the complete genome sequences of four Pseudomonas sp. isolates that demonstrated robust growth on a wide range of aromatic monomers and dimers that are relevant to the valorization of lignin into value-added chemicals.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Hydrosilyation of CO 2 using a silatrane hydride: structural characterization of a silyl formate compound

The silatrane hydride compound, [N(CH 2 CH 2 O) 3 ]SiH, reacts with CO 2 in the presence of the [tris(2-pyridylthio)methyl]zinc hydride complex, [Tptm]ZnH, to afford the silyl formate and methoxide derivatives, [N(CH 2 CH 2 O) 3 ]SiO 2 CH and [N(CH 2 CH 2 O) 3 ]SiOCH 3 . The molecular structure of [N(CH 2 CH 2 O) 3 ]SiO 2 CH has been determined by X-ray diffraction, thereby demonstrating that the formate ligand adopts a distal conformation in which the uncoordinated oxygen atom resides with a trans-like disposition relative to silicon. In conclusion, density functional theory calculations indicate that the atrane motif of [N(CH 2 CH 2 O) 3 ]SiO 2 CH is flexible, such that the energy of the molecule changes relatively little as the Si···N distance varies over the range 2.0–3.0 Å.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A Compound Data Poisoning Technique with Significant Adversarial Effects on Transformer-based Sentiment Classification Tasks

Transformer-based models have demonstrated much success in various natural language processing tasks. However, they are often vulnerable to adversarial attacks, such as data poisoning, which can intentionally fool the model into generating incorrect results. In this article, we present a novel, compound variant of a data poisoning attack on a transformer-based model that maximizes the poisoning effect while minimizing the scope of poisoning. Here we do so by combining the established data poisoning technique (label flipping) with a novel adversarial artifact selection and insertion technique aimed at minimizing detectability and the scope of the poisoning footprint. We find that by using a combination of these two techniques, we achieve a state-of-the-art attack success rate of approximately 90% while poisoning only 0.5% of the original training set, thus minimizing the scope and detectability of the poisoning action. These findings have the potential to advance the development of better data poisoning detection methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Lithiation of Sulfur-Graphene Compounds Using Reactive Force-Field Molecular Dynamics Simulations

We performed molecular dynamics simulations of lithium-sulfur-graphene compounds using reactive force fields, providing a time scale to observe atomistic features relevant to the microscopic behavior of the of the bulk of sulfur-based cathodes to be used beyond our present Li-ion batteries. The samples we used were set to realistic geometries through sophisticated protocols to simulate ultrafast reactions that occur within the picosecond range, thus allowing us to get some insights into the characteristics of the bulk material in working cathodes of Li–S batteries, which are mixed with carbon to increase the poor electronic conductivity of S. We report chemical speciation and geometrical data at atomistic levels. We observed that slowly lithiated cathodes were more stable and with higher density than those that were suddenly fully-lithiated. We did not observe molecular Li 2 S formation; however, we observed an amorphous solid arrangement with the same stoichiometry of Li and S, with S–Li–S angles of ~111° and smaller ones due to the interaction between polysulfides that did not reacted totally. In addition, graphene keeps its planar shape; however, S8 changes its shape from rings to chains. Lithiated structures are more stable with lower energies, and more close-packed structures than structures with Li already inserted.

25 ENERGY STORAGE↗
DOE OSTI2022

Review—Micro-Fuel Cell Principal Biosensors for Monitoring Transdermal Volatile Organic Compounds in Humans

Knowledge of transduction mechanisms in biosensing applications paves the way for ultrasensitive and dynamic detection in living systems. Real-world biosensing applications where ultra-sensitivity and dynamic detection are paramount include monitoring the anesthetic agent concentration during surgery; the slightest variation in concentration can potentially result in a life-threatening overdose or, on the other end of the spectrum, the patient’s awareness during the procedure. We review the benefits and functions of the transcutaneous biosensor device compared with other current technology and discuss the sensor’s capability to accurately measure volatile anesthetic gas concentration in blood using fuel cell technology. We review fundamental concepts of fuel-cell technology for wearable bio-sensing applications. The fuel cell sensor can also continuously monitor other volatile organic compounds making it versatile with numerous potential applications.

42 ENGINEERING↗
DOE OSTI2021

Low-Energy Reactions of the n+ 233 U Nuclear Compound System and Its Initial Validation

The strong negative gradient as a function of the epithermal fission fraction (FEPIT) observed in both Evaluated Nuclear Data File (ENDF)/B-VII.1 and ENDF/B-VIII.0 nuclear data libraries poses new challenges for the verification of the n+ 233 U nuclear compound system, especially in the low energy range. The aim of this paper is to summarize the steps forward to consistently update the 233 U evaluated nuclear data to attain improved performance in benchmark calculations; this work is described in detail in a forthcoming paper by Pigni et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Model data for infrastructure-aware simulation of compound flooding at Alligator Bayou Watershed, southeast Texas

This dataset supports infrastructure-aware hydrologic modeling and flood scenario analysis for the Alligator Bayou Watershed, a highly managed urban watershed in Southeast Texas. It includes Jupyter notebooks for figure reproduction, model configuration files, simulation outputs, and derived products used to quantify the influence of engineered stormwater infrastructure on flood behavior across multiple spatial scales. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations on a channel-aligned mesh with explicit representations of pump stations, gate structures, detention basins, and impervious surfaces. Outputs include time series of gate and pump flows, stage observations, and water balance components, as well as spatially explicit fields of peak ponded depth and flood duration across multiple infrastructure scenarios spanning a single-location detention basin expansion, distributed drainage limitations, and compound coastal flooding. These data facilitate full reproducibility of the manuscript figures and support further research on urban flood dynamics and the role of stormwater infrastructure in shaping watershed-scale flood response.

EARTH SCIENCE > OCEANS > COASTAL PROCESSES↗
DOE OSTI2020

Correlation Effects and Magnetism in Actinides: Elements and Compounds (Final Close-out Report)

This is a final close-out report for DOE contract DE-FG02-99ER45761 entitled “Correlation Effects and Magnetism in Actinides: Elements and Compounds” at Rutgers University in New Jersey. It funded condensed matter physics basic energy science research from 04/15/1999 through 02/14/2020. A list of postdocs that received support from this grant are presented below, along with an overview of the research accomplishments of the grant with highlights of research results from the last funding period and a list of original papers published thru the duration of the grant with impact factor metrics are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Predictive Understanding of Compound and Cascading Extremes and Their Impacts

We seek to answer the following questions: What interactions across spatial and temporal scales drive multivariate compound and cascading water cycle extremes, and how can we leverage understanding of such interactions to improve predictive understanding of these events and quantification of their impacts?

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Compound Specific Stable Isotope Signatures of Chemical Threat Agents: Incapacitants

In year 2 of this project (2017), our group focused on determining the causes of isotopic signatures in fentanyl. In order to better predict isotopic signatures in fentanyl, we analyzed the nitrogen isotope compositions of two key intermediates of fentanyl, NPP and ANPP. In addition, we analyzed additional fentanyl products produced using the Valdez route, along with five other alternative fentanyl routes. A new, more sensitive GC-C-IRMS method has been developed, which allows for compound specific isotope analysis of Chemical Attribution Signatures (CAS) in fentanyl.

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

Electronic Structure and Quantum Spin Correlations in Novel Magnetic Compounds

This project has studied the development of new magnetic materials with high magnetocrystalline anisotropy, magnetization, and high Curie temperatures, novel magnetic nanostructures that show skyrmions in the length scale of the range of 10 nm, and Heusler compounds with noncoplanar and noncollinear spin structures with topological Hall effect. The materials investigated towards this project are promising for next-generation energy and information devices. Most importantly, this project has provided fundamental understanding of science and technology behind the above-mentioned materials and insights for future strategies to satisfy the rapidly growing demands of magnetic materials in many applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Internal Compound Parabolic Concentrator (ICPC): a Novel Low Cost Solar Thermal Collection System for Desalination Processes

The research team at UC Merced designed, prototyped, and tested (1) a novel low cost non-tracking solar thermal collector/concentrator called the Integrated Compound Parabolic Concentrator (ICPC) and (2) a low-cost phase-change thermal energy storage system. Together these technologies can significantly reduce the levelized cost of heat from solar thermal sources while also incorporating features of dispatchability and portability. The ICPC allows elevated temperature and efficiency in a low cost, non-tracking collector. The collector has demonstrated 60% ±4% solar to thermal modules efficiency at fluid outlet temperature of 120°C. The raw material cost of the collector system is reduced by utilizing low cost aluminum minichannels. The collector design is also amenable to economic mass production. A 200 tube, 10 kW prototype array was constructed and tested, yielding over 6 kWh/day on average at outlet fluid temperature exceeding 120°C.

14 SOLAR ENERGY↗
DOE OSTI2023

TRACER-VOC: Speciated Volatile Organic Compounds at the Tracking Aerosol Convection Interactions Experiment Field Campaign Report

Formation of secondary organic aerosol (SOA) is responsible for the growth of particles into cloud condensation nuclei (CCN)-relevant sizes and accounts for a substantial fraction of aerosol mass in the troposphere. Despite its wide abundance and importance, capturing SOA in regional and climate models is still challenging due to complex chemical transformations involved in production of SOA. Oxidation products of biogenic hydrocarbons, such as isoprene, monoterpenes, and sesquiterpenes account for the largest fraction of SOA mass over the continents. As such, biogenic SOA is an important source of continental CCN, and has been recently shown to nucleate ice in the deposition mode. To better account for the processes involved in SOA formation in global and regional climate models, we need better measurements of sources and transformations of volatile organic compounds (VOCs), the precursors to SOA formation in the atmosphere. Understanding aerosol-deep convection interactions is an important science driver of the Tracking Aerosol Convection Interactions Experiment (TRACER), requiring a characterization of the critical controls on aerosol properties and processes, and how those properties and processes vary spatially and temporally in the Houston area. In that environment, the atmospheric photo-oxidative chemistry that drives the evolution and transformation of aerosol properties and processes is strongly impacted by the emission of VOCs, which have both anthropogenic (e.g., industrial, urban, transportation, biomass burning) and biogenic (e.g., marine) sources in the region. Understanding (and disentangling) the complex role of VOCs in such a heterogenous region requires high-time-resolution, speciated VOC measurements that are spatially resolved. To meet these measurement requirements, the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s time-of-flight proton transfer reaction-mass spectrometer (ToF-PTR-MS) was deployed during the TRACER intensive operational period (IOP) from June to September, 2022 at the ancillary site (ANC), which was sited to provide a characterization of the rural atmospheric environment in contrast to the main site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Compound refractive lenses for X-rays

Compund refractive lenses are primarly used for focusing and transport of X-rays and for forming a stable optical cavity and mode matching to maximize FEL gain [1]. In this report, we cover focusing behavior and effects of curvature of compound refractive lenses on X-ray beam propagation. Our analysis is limited to X-ray beams with transverse Gaussian profile and is thus purely analytical in nature.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

IC w22_phadiagractox Highlight: Composition-dependent melting temperature of a compound [Poster]

Figure 1 displays, ambient melting points of the Au-Cu system as a function of Cu atomic percent: present model vs. experimental data from four different sources. Figure 2 displays, ambient melting points of the U-O system as a function of O atomic percent: present model vs. both experiment and quantum molecular dynamics (QMD) simulations on the stoichiometric U-O compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗