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At least 325 records · Page 18

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NASA NTRS1980

Practical applications of surface analytic tools in tribology

Many of the currently, widely used tools available for surface analysis are described. Those which have the highest applicability for giving elemental and/or compound analysis for problems of interest in tribology and are truly surface sensitive (that is, less than 10 atomic layers) are presented. The latter group is evaluated in detail in terms of strengths and weaknesses. Emphasis is placed on post facto analysis of experiments performed under 'real' conditions (e.g., in air with lubricants). It is further indicated that such equipment could be used for screening and quality control.

Ferrante, J.↗

NASA NTRS1967

Theoretical studies on the relationship between the thermionic work functions of refractory-metal intermetallic compounds and their electronic and crystal structures Final summary report

The Group VIA-Re binary systems are characterized by the presence of several intermediate phases. The u phase is present in all of the systems, but the a-Mn phases occur in only the Mo-Re and W-Re systems. The occurrence of these intermediate phases appears to be governed largely by electronic factors and is predictable on the basis of electron/atom ratio. The thermionic work functions of the intermediate phase materials were experimentally determined. function and the screening of the outermost electrons in the Group VIA metals was found. A correlation between the work As might be expected for purely metallic substances, the work functions were relatively high, in the range 4. 5 to 5. 0 eV, and in each case were bracketed by the work functions of the pure constituents. A discontinuous change in the average work function with composition is proposed, based on a thermodynamical treatment of the electron vapor.

REFRACTORY METAL↗

NASA NTRS1980

Practical applications of surface analytic tools in tribology

A brief description of many of the widely used tools is presented. Of this list, those which have the highest applicability for giving elemental and/or compound analysis for problems of interest in tribology along with being truly surface sensitive (that is less than 10 atomic layers) are presented. The latter group is critiqued in detail in terms of strengths and weaknesses. Emphasis is placed on post facto analysis of experiments performed under real conditions (e.g., in air with lubricants). It is further indicated that such equipment could be used for screening and quality control.

Ferrante, J.↗

DOE OSTI2025

Geographic, sectoral, and constituent characteristics of US off‐site manufacturing wastewater disposal

This study employs recent US Environmental Protection Agency off-site manufacturing wastewater disposal data and a socioenvironmental assessment tool for the United States to understand the characteristics of such disposal in terms of geography, major contributing sectors and pollutants, and environmental impacts. Environmental impact analyses of manufacturing are insufficient without encompassing the extended physical boundary of waste management. Our analysis reveals that off-site manufacturing wastewater disposal occurs disproportionately in populations residing in census tracts already negatively impacted by environmental hazards (impacted populations, or IPs) with 44% of transfers and 55% of Risk Screening Environmental Indicators (RSEI) Hazard going to these areas, compared to their national share of 37%. Disposal hazard is concentrated in a small number of populations, with a Gini coefficient of 0.99 for RSEI Hazard. Four manufacturing sub-sectors are significant generators: Chemicals, Fabricated Metals, Primary Metals, and Transportation Equipment, with Chemicals off-site wastewater disposal largely occurring in IPs. For individual contaminants, chromium compounds and chromium represent more than 85% of the hazard but less than 10% of transfers. We explore transfer distances and waste generation and disposal hotspots, finding that the Midwest hosts a disproportionate share of off-site wastewater disposal. Further, RSEI Hazard steeply rises at shorter distances and plateaus over distances >500 miles, revealing opportunities to reduce hazard by reducing 20–500-mile transfers. Our findings strongly support targeted mitigation strategies like process substitutions, control technologies, on-site recycling and treatment, and minimizing transfer distances. This article met the requirements for a gold-gold JIE data openness badge described at http://jie.click/badges.

Fuchs, Heidi [Lawrence Berkeley National Laborator↗

DOE OSTI2024

Salt Hydrate Eutectic Thermal Energy Storage for Building Thermal Regulation (Final Technical Report)

Thermal energy storage is anticipated to play an important role in developing the power grid of the future - a power grid that meets increasing demands of users, is resistant to disruptions, but also allows for greater penetration of renewable resources. Specifically, thermal energy storage materials can be integrated into HVAC systems and building envelopes, where they can be used to shift power demands for building climate control from periods of peak demand to periods of low demand. Phase change materials (PCMs) are compelling as low-cost, high energy density thermal energy storage materials for building thermal management. However, there is a lack of high performance low-cost PCMs within the specific temperature ranges which would most effectively allow for power load shifting. Inorganic salt hydrates represent a promising class of PCMs, but their inherent limitations cause them to be currently unavailable for reliable building applications. The overarching goals of this research effort are to: 1) Discover low-cost, high volumetric density salt hydrate eutectic PCMs to store low-quality heat (10 to 40 °C); 2) Introduce a high thermal conductivity matrix to reduce the time constant for energy storage to ~0.1 to 1 hr, incorporate nucleation catalysts to decrease undercooling, and utilize microencapsulation and shape stabilization approaches, minimizing moisture loss/gain, mitigating phase separation, and maintaining stable melting behavior over the lifetime of the compounds; 3) Evaluate the impact these systems have on peak load shifting, and the potential for overall energy savings under different climatic scenarios and building configurations. These goals will be achieved by an integrated research program consisting of six cohesive research subtasks: 1) Materials discovery of eutectic salt hydrate PCMs by using computationally predicted thermodynamic equilibria, coupled with high-throughput experimental validation, 2) Rapid experimental screening of nucleation catalysts identified through robust computational databases, 3) Embedding salt hydrate PCM into a low cost and scalable high conductivity matrix, 4) Microencapsulation of salt hydrate microspheres using hybrid inorganic-polymer microencapsulation approach, 5) Shape stabilization by thermoreversible salt hydrate salogels, and 6) Analysis of end-use using thermal simulations, and characterization of mock-up energy storage finished components.

25 ENERGY STORAGE↗

DOE OSTI2023

Combinatorial optimization and spatial remodeling of CYPs to control product profile

Activating inert substrates is a challenge in nature and synthetic chemistry, but essential for creating functionally active molecules. In this work, we used a combinatorial optimization approach to assemble cytochrome P450 monooxygenases (CYPs) and reductases (CPRs) to achieve a target product profile. By creating 110 CYP-CPR pairs and iteratively screening different pairing libraries, we demonstrated a framework for establishing a CYP network that catalyzes six oxidation reactions at three different positions of a chemical scaffold. Target product titer was improved by remodeling endoplasmic reticulum (ER) size and spatially controlling the CYPs’ configuration on the ER. Out of 47 potential products that could be synthesized, 86% of the products synthesized by the optimized network was our target compound quillaic acid (QA), the aglycone backbone of many pharmaceutically important saponins, and fermentation achieved QA titer 2.23 g/L.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Superconductivity in the Li-B-C system at 100 GPa

Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. Here we identify several low-enthalpy metallic phases with stoichiometries of Li B 2 C, Li B 3 C, Li 2 BC 2 , Li 3 B 2 C 3 , Li 3 BC, and Li 5 BC. Using a fast screening method of electron-phonon interaction, we find that Li B 3 C is a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1998

Thermoelectric materials development

A systematic search for advanced thermoelectric materials was initiated at JPL several years ago to evaluate candidate materials which includes consideration of the following property attributes: (1) semiconducting properties; (2) large Seebeck coefficient; (3) high carrier mobility and high electrical conductivity; (4) low lattice thermal conductivity; and (5) chemical stability and low vapor pressure. Through this candidate screening process, JPL identified several families of materials as promising candidates for improved thermoelectric materials including the skutterudite family. As part of an ongoing effort to develop skutterudite materials with lower thermal conductivity values, several solid solutions and filled skutterudite materials were investigated under the effort sponsored by DOE. The efforts have primarily focused on: (1) study of existence and properties of solid solutions between the binary compounds CoSb3 and IrSb3, and RuSb2Te, and (2) CeFe(4-x)Sb12 based filled compositions. For the solid solutions, the lattice thermal conductivity reduction was expected to be reduced by the introduction of the Te and Ru atoms while in the case of CeFe(4-x)Ru(x)Sb12 based filled compositions. For the solid solutions, the lattice thermal conductivity reduction was expected to be reduced by the introduction of the Te and Ru atoms while in the case of CeFe(4-x)Ru(x)Sb12 filled compositions, the reduction would be caused by the rattling of Ce atoms located in the empty voids of the skutterudite structure and the substitution of Fe for Ru. The details of the sample preparation and characterization of their thermoelectric properties are reported in this report.

Fleurial, J. P.↗

DOE OSTI2025

Structure-Based Design of Small-Molecule Inhibitors of Human Interleukin-6

Human Interleukin-6 (hIL-6) is a pro inflammatory cytokine that binds to its receptor, IL-6Rα followed by binding to gp130 and subsequent dimerization to form a hexamer signaling complex. As a critical inflammation mediator, hIL-6 is associated with a diverse range of diseases and monoclonal antibodies in clinical use that either target IL-6Rα or hIL-6 to inhibit signaling. Here, we perform high-throughput structure-based computational screening using ensemble docking for small-molecule antagonists for which the target conformations were taken from 600 ns long molecular dynamics simulations of the apo protein. Prior knowledge of the contact sites from binary complex studies and experimental work was incorporated into the docking studies. The top 20 scoring ligands from the in silico studies after post analysis were subjected to in vitro functional assays. Among these compounds, the ligand with the second-highest calculated binding affinity experimentally showed an ~84% inhibitory effect on IL6-induced STAT3 reporter activity at 10 μM concentration. This finding may pave the way for designing small-molecule inhibitors of hIL-6 of therapeutic significance.

Human Interleukin-6↗

NASA NTRS2025

Components Refurbishment and Chemical Analysis Facility, SWMU #041 - Per- and Polyfluoroalkyl Substances Site Assessment Report Kennedy Space Center, Florida

This PFAS Site Assessment (SA) Report presents the activities and results associated with PFAS investigations at the Components Refurbishment and Chemical Analysis (CRCA) facility located at Kennedy Space Center (KSC), Florida. In 2022, CRCA was identified as an Area of Potential Concern because the facility stores several potential PFAS-containing chemicals. A groundwater sample collected from an onsite monitoring well detected PFOA and PFOS at concentrations greater than State of Florida provisional Groundwater Cleanup Target Levels (pGCTLs). PFAS SA activities were conducted between March 2022 and February 2024. During this timeframe, a total of 16 direct-push technology (DPT) locations and 82 discrete samples were collected from these locations, along with 90 monitoring well samples. The analytical data screening process focused on State of Florida pGCTLs and United States Environmental Protection Agency (USEPA) Regional Screening Level (RSLs) from November 2023 to evaluate the data. Analytical results identified PFOS, PFOA, and PFBA at concentrations exceeding their respective RSLs at each depth interval (shallow, intermediate, and deep). PFOS and PFOA had the largest footprint of RSL exceedances in each depth interval, but pGCTL exceedances were only observed at limited locations in the shallow and intermediate intervals. PFBA had the highest detections of any PFAS compound, with concentrations exceeding 180,000 nanograms per liter (ng/L), which is 100-times the RSL of 1,800 ng/L in the shallow and intermediate intervals and 10-times the RSL in the deep interval. The maximum PFBA detection was 841,000 ng/L at shallow monitoring well, MW0006. The PFAS SA also included samples collected from the onsite hydraulic containment system (HCS) which was installed to control and treat the onsite chlorinated volatile organic compound (CVOC) plume. Influent and effluent aqueous samples were collected monthly from the system. PFAS concentrations were relatively the same for both influent and effluent samples, indicating that while the HCS has been effective for CVOC treatment, it does not provide any additional treatment for PFAS compounds. Since the HCS has achieved its objectives, the system was shut down in December 2024. PFAS data gaps still exist, to include surface water and soil, which were not sampled during this SA. Soil sampling near the Chemical Process Area is recommended. Surface water and soil sampling at select stormwater outfalls is also recommended. Additionally, further groundwater sampling is recommended (DPT and monitoring well) in all depth intervals to delineate the extent of PFAS impacts at CRCA.

K Alex Murphy↗

NASA NTRSDate not supplied

The Microbiology of Microgreens Grown in Controlled Environment Chambers under ISS Conditions

Microgreens have been identified as a new type of pick-and-eat salad crop that can be utilized in space crop production systems. The majority of traditionally grown leafy green crops can be grown as microgreens, in addition to crops such as legumes, sunflower, buckwheat, most herbs, and corn, presenting hundreds of microgreen crop options. Notably, microgreens are nutrient dense, high in beneficial compounds like antioxidants, Vitamins C and K, and exhibit a variety of desirable flavors and textures.The short growth cycles (7-14 days), low water requirements and volume optimization potential make them a viable option for sustainable production of nutritious and flavorful crops in space.The crop production team at Kennedy Space Center is investigating the food safety aspects of microgreens grown under spaceflight relevant conditions for crew consumption. Microbiological analysis and screening for potential foodborne pathogens was performed on over 20 varieties of microgreens that have demonstrated positive horticultural attributes.Additionally, a comparison of microgreens grown hydroponically under ISS environmental conditions and similar varieties from local markets was completed to collect baseline data on the microbial load on microgreens. In aneffort to improve microgreen quality, strategies to reduce the microbial load were tested, including bulk seed sanitization, harvest age, exposure to high blue light, and post-harvest chemical disinfection. The efficacy of a citric acid-based produce wash currently used for ISS grown produce and 1% H2O2were investigated at different exposure times for reduction in bacterial and fungal counts on a variety of microgreens. Limited log reduction was achieved depending on exposure time.Our testing also demonstrated that seed sanitization impacted microbial load on microgreens and systems.

Mary E. Hummerick↗

DOE OSTI2023

Designing transparent conductors using forbidden optical transitions

Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In 2 O 3 (ITO); however, thus far, the presence of forbidden transitions has been neglected in the search for new p-type TCs. To address this, we first compute high-throughput absorption spectra across ~18, 000 semiconductors, showing that over half exhibit forbidden or weak optical transitions at their band edges. Next, we demonstrate that compounds with highly localized band-edge states are more likely to present forbidden transitions. Lastly, we search this set for p-type and n-type TCs with forbidden transitions and, by performing defect calculations, propose unexplored TC candidates such as ambipolar BeSiP 2 , p-type wurtzite BAs, and n-type Ba 2 InGaO 5 , among others. In conclusion, we share our dataset and recommend that future screenings for optical properties consider the impact of forbidden transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Screening Ionic Liquids Based on Ionic Volume and Electrostatic Potential Analyses

Ionic liquids are known to have tunable solvation properties, based on the pairing of different anions and cations, but the compositional landscape is vast and challenging to navigate efficiently. Some computational screening protocols are available, but they can be either time-consuming or difficult to implement. Herein, we perform a detailed investigation of the fundamental role of electrostatic interactions in these systems. We effectively develop a bridge between the previous volume-based approach (VBA) with a quantum structure–property relationship (QSPR) approach to create fast, simple screening guidelines. We propose a new parameter that is applicable to both monovalent and multivalent ions, the ionic polarity index (IPI), which is defined as the ratio of the average electrostatic surface potential ($\bar{V}$) of the ion to the net charge of the ion (q). The IPI correlation has been tested on a diverse dataset of 121 ions and reliable predictions can be obtained within a homologous series of ionic liquid compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Screening of hot electrons in the ferroelectric semiconductor In 2 Se 3

We report that in a conventional semiconductor, electrons (e) scatter efficiently with longitudinal-optical phonons (ph LO ) via the Fröhlich interaction, e.g., in polaron formation or hot-electron cooling. Recent studies on lead halide perovskites have suggested that the Fröhlich interaction may be sufficiently screened by the polar lattice. Here we show that hot-electron cooling in a layered ferroelectric semiconductor In 2 Se 3 slows down by 50% as temperature is increased from 115 to 387 K; this decrease is about four times more than that predicted by the Fröhlich model. We suggest that screening of Fröhlich interaction by polar domains or fluctuations in the ferroelectric semiconductor may be responsible for the reduced e-ph LO scattering. Such enhanced screening in polar materials featuring anharmonic lattice instability may also reduce carrier scattering with other charge carriers or with charged defects, leading to improved optoelectronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Modified Calcium Manganites for Thermochemical Energy Storage Applications

CaAl 0.2 Mn 0.8 O 3-δ (CAM28) and CaTi 0.2 Mn 0.8 O 3-δ (CTM28) are perovskite metal oxides developed for high-temperature thermochemical energy storage (TCES) applications, e.g., in support of air Brayton power generation. Previous reports for these compounds focus on the equilibrium non-stoichiometry (δ) as a function of temperature and oxygen partial pressure (pO 2 ) and the endotherm (or exotherm) accompanying changes in δ resulting from thermal reduction (or re-oxidation). Herein, we report results for elemental substitution and doping (Al, Co, Fe, La, Sr, Ti, Y, Zn, and Zr) of calcium manganites (CM) that establish the preference for CAM28 and CTM28. Techniques employed include conventional (screening and equilibrium) and ballistically heated multi-cycle thermogravimetric analysis (TGA), conventional and high temperature ( in-situ ) X-ray diffraction (XRD), and differential scanning calorimetry (DSC). Forward-looking results for A-site Y-doped materials, e.g., Ca 0.9 Y 0.1 MnO 3-δ (CYM910), establish a route to increasing the reduction enthalpy relative to CAM28 and CTM28, albeit at the expense of increased reduction temperatures and raw materials costs. A thermodynamic model presented for CAM28, but extendable to related materials, provides values for the reaction enthalpy and extent of reduction as a function of temperature and oxygen partial pressure for use in design efforts. Taken as a whole, the results support the choice of Al-doped CaMnO 3-δ as a low-cost material for TCES in a high temperature air Brayton application, but point the way to achieving higher stored energy densities that could lead to overall cost savings.

Miller, James E.↗

NASA NTRS2018

Rapid, Comprehensive, Mission Architecting at the Jet Propolusion Laboratory

One of the first multi-disciplinary optimization challenges a mission concept faces is finding an initial system level architecture that simultaneously satisfies the constraints of cost, the requirements of science, and the capabilities of engineering. Compounding this challenge, especially in the early formulation of an architecture, is communicating amongst all key stakeholders, in this multidimensional space of constraints and requirements, where the current architecture is not yet adequately defined, or if it is defined, where it is broken. Recently, a factor of two improvement in the speed of development of the engineering architecture, while also comprehensively considering scientific performance and cost, has been achieved through a single screen visualization dashboard (“S-Chart”), a cost allocation tool, segment level analogy databases and parametric relationships for segment technical capabilities and their technical (Size, Weight, Power, and Data) and financial (Cost) capabilities and/or accommodation requirements.

Nash, Alfred E.↗

DOE OSTI2022

Optimization of Heterologous Glucoraphanin Production In Planta

Glucoraphanin is a plant specialized metabolite found in cruciferous vegetables that has long been a target for production in a heterologous host because it can subsequently be hydrolyzed to form the chemopreventive compound sulforaphane before and during consumption. However, previous studies have only been able to produce small amounts of glucoraphanin in heterologous plant and microbial systems compared to the levels found in glucoraphanin-producing plants, suggesting that there may be missing auxiliary genes that play a role in improving production in planta. Here, in an effort to identify auxiliary genes required for high glucoraphanin production, we leveraged transient expression in Nicotiana benthamiana to screen a combination of previously uncharacterized coexpressed genes and rationally selected genes alongside the glucoraphanin biosynthetic pathway. This strategy alleviated metabolic bottlenecks, which improved glucoraphanin production by 4.74-fold. Our optimized glucoraphanin biosynthetic pathway provides a pathway amenable for high glucoraphanin production.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1988

Experimental simulations of oxidizing conditions and organic decomposition on the surface of Mars

One important scientific objective of a Mars Rover Sample Return mission would be to look for traces of living and extinct life on Mars. An instrument to search for organic carbon may be the simplest instrument that could screen samples which are interesting from a biological point of view. An experimental program is described which would help to understand the nature of the oxidizing soil on Mars and the mechanism responsible for organic degradation on the Martian surface. This is approached by lab simulations of the actual conditions that occur on Mars, particularly the oxidant production by atmospheric photochemistry, and the combined effects of UV light and oxidants in decomposing organic compounds. The results will be used to formulate models of the photochemistry of the atmospheric, the atmosphere-soil interaction, and the diffusion of reactive compounds into the soils. This information will provide insights and constraints on the design of a sampling strategy to search for organic compounds on Mars.

Stoker, C. R.↗