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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Quantitation of buried contamination by use of solvents

A method for determining the quantity of buried contamination using solvents is presented. A nonsporocidal method with which high spore recoveries are achievable from silicone coatings and potting compounds was developed. An extension of the method to silicon potting compound RTV 60 is reported. It is stated that spores remain viable during chemical curing of silicone potting compounds and more than ninety percent of the spore population is recoverable by amine dissolution and proper plating techniques.

Pappas, S. P.↗
NASA NTRS1974

Thiophenyl ether disiloxanes and trisiloxanes useful as lubricant fluids

The characteristics of organosilicon compounds for lubrication under extreme conditions are discussed. The substances considered are thiophenyl ether disiloxanes and trisiloxanes. These substances have low pour points and a high degree of radiation resistance. Substitution of sulfur for the phenoxy group oxygen of either siloxane compounds has been found to result in a marked improvement in lubricity. The chemical formulas of the organic compounds are presented.

Bilow, N.↗
DOE OSTI2021

Redundancy in Aromatic O -Demethylation and Ring-Opening Reactions in Novosphingobium aromaticivorans and Their Impact in the Metabolism of Plant-Derived Phenolics

ABSTRACT Lignin is a plant heteropolymer composed of phenolic subunits. Because of its heterogeneity and recalcitrance, the development of efficient methods for its valorization still remains an open challenge. One approach to utilize lignin is its chemical deconstruction into mixtures of monomeric phenolic compounds, followed by biological funneling into a single product. Novosphingobium aromaticivorans DSM 12444 has been previously engineered to produce 2-pyrone-4,6-dicarboxylic acid (PDC) from depolymerized lignin by simultaneously metabolizing multiple aromatics through convergent routes involving the intermediates 3-methoxygallic acid (3-MGA) and protocatechuic acid (PCA). We investigated enzymes predicted to be responsible for O -demethylation and oxidative aromatic ring opening, two critical reactions involved in the metabolism of phenolic compounds by N. aromaticivorans . The results showed the involvement of DesA in O -demethylation of syringic and vanillic acids, LigM in O- demethylation of vanillic acid and 3-MGA, and a new O- demethylase, DmtS, in the conversion of 3-MGA into gallic acid (GA). In addition, we found that LigAB was the main aromatic ring-opening dioxygenase involved in 3-MGA, PCA, and GA metabolism and that a previously uncharacterized dioxygenase, LigAB2, had high activity with GA. Our results indicate a metabolic route not previously identified in N. aromaticivorans that involves O -demethylation of 3-MGA to GA. We predict that this pathway channels ∼15% of the carbon flow from syringic acid, with the rest following ring opening of 3-MGA. The new knowledge obtained in this study allowed for the creation of an improved engineered strain for the funneling of aromatic compounds that exhibits stoichiometric conversion of syringic acid into PDC. IMPORTANCE For lignocellulosic biorefineries to effectively contribute to reduction of fossil fuel use, they need to become efficient at producing chemicals from all major components of plant biomass. Making products from lignin will require engineering microorganisms to funnel multiple phenolic compounds to the chemicals of interest, and N. aromaticivorans is a promising chassis for this technology. The ability of N. aromaticivorans to efficiently and simultaneously degrade many phenolic compounds may be linked to having functionally redundant aromatic degradation pathways and enzymes with broad substrate specificity. A detailed knowledge of aromatic degradation pathways is thus essential to identify genetic engineering targets to maximize product yields. Furthermore, knowledge of enzyme substrate specificity is critical to redirect flow of carbon to desired pathways. This study described an uncharacterized pathway in N. aromaticivorans and the enzymes that participate in this pathway, allowing the engineering of an improved strain for production of PDC from lignin.

Biotechnology & Applied Microbiology↗
NASA NTRS2011

Environmental Signatures for Habitability: What to Measure and How to Rank the Habitability Potential of Mars

The environmental signatures for habitability are not necessarily biosignatures, even though on Earth, they are definitive proof of habitability. It is the constant overprint of the chemical signatures of life that makes it difficult to recognize the chemical and physical properties of a potentially habitable environment as distinct from an inhabited one. Mars Science Laboratory (MSL) will soon embark on a mission to Mars to assess its past or present habitability, so it is useful to examine how we measure habitability on Earth and prepare for how that approach may differ for Mars. This exercise includes: (a) articulation of fundamental assumptions about habitability, (b) an inventory of factors that affect habitability, (c) development of metrics, measurement approach and implementation, and (d) a new classification scheme for planetary habitability that goes beyond the binary "yes" or "no." There may be dozens of factors that affect habitability and they can be weighted as a function of specific environment. However a robotic, in situ investigation even on Earth has constraints that prevent the measurement of every environmental factor, so metrics must be reduced to the most relevant subset, given available time, cost, technical feasibility and scientific importance. Many of the factors could be measured with a combination of orbital data and the MSL payload. We propose that, at a minimum, a designation of high habitability potential requires the following conditions be met: (a) thermally stable with respect to extremes and frequency of fluctuation, (b) has more than one energy source, (c) sufficient chemical diversity to make compounds with covalent and hydrogen bonding, (d) can moderate ionizing radiation enough to allow a stable or evolving pool of organic molecules, (e) must have water or other high quality polar solvent, (f) must be able to renew chemical resources (e.g., plate tectonics, volcanism or something else we haven't envisioned). A measurement approach we have taken to measure habitability on Earth is : 1. Study remote sensing data, maps, etc. 2. Decide how big an area to measure. 3. Determine the spatial sampling rate. 4. Determine the temporal sampling rate. 5. Determine the order of measurements 6. Decide where to begin measurements 7. Select locations at field site and proceed While science drives each of the steps, there are additional constraints, e.g., technical, time, cost, safety (risk). This approach is also executable on Mars. Measurement of past habitability is more challenging both for Earth and Mars where access to the past means subsurface access and confrontation with unknowns about preservation of the martian past. Some environments preserve evidence of past habitability better than others, and this is where selection of the landing site to maximize the preservation potential of habitability indicators will be key. Mars presents an opportunity to discover transitional states between habitable or not, and we offer a ranking scale for planetary habitability with Mars as the second test subject: CLASS ONE Uninhabitable and likely has never been so CLASS TWO Has a high potential but no confirmed observation of life (as defined above) CLASS THREE Inhabited (we find life) 3-A Globally inhabited 3-B Primitive life; early in its evolution, but not yet globally established 3-C Exists only in refugia -- planet heading toward class four CLASS FOUR Post-habitable (there once was life, but now it's gone) MSL provides an opportunity to carefully investigate the habitability of at least one site on Mars and it will reveal much about the possible states of planetary habitability

Conrad, Pamela G.↗
DOE OSTI2021

An integrated host-microbiome response to atrazine exposure mediates toxicity in Drosophila

Abstract The gut microbiome produces vitamins, nutrients, and neurotransmitters, and helps to modulate the host immune system—and also plays a major role in the metabolism of many exogenous compounds, including drugs and chemical toxicants. However, the extent to which specific microbial species or communities modulate hazard upon exposure to chemicals remains largely opaque. Focusing on the effects of collateral dietary exposure to the widely used herbicide atrazine, we applied integrated omics and phenotypic screening to assess the role of the gut microbiome in modulating host resilience in Drosophila melanogaster . Transcriptional and metabolic responses to these compounds are sex-specific and depend strongly on the presence of the commensal microbiome. Sequencing the genomes of all abundant microbes in the fly gut revealed an enzymatic pathway responsible for atrazine detoxification unique to Acetobacter tropicalis . We find that Acetobacter tropicalis alone, in gnotobiotic animals, is sufficient to rescue increased atrazine toxicity to wild-type, conventionally reared levels. This work points toward the derivation of biotic strategies to improve host resilience to environmental chemical exposures, and illustrates the power of integrative omics to identify pathways responsible for adverse health outcomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hyperspectral X-ray Imaging with TES Detectors for Nanoscale Chemical Speciation Mapping

We are developing an imaging capability (“Hyperspectral X-ray Imaging”) for mapping chemical information (molecular formula, phase, oxidation state, hydration) that is based on ultra-high-resolution X-ray emission spectroscopy with large transition-edge sensor microcalorimeter arrays in the scanning electron microscope. By combining microcalorimeter arrays with hundreds of pixels, high-bandwidth microwave frequency-division multiplexing, and fast digital electronics for near real-time data processing, our goal is to enable measurements using laboratory-scale instrumentation rather than synchrotron beamlines. Our application focus here is on mapping the chemical form of uranium compounds on the nanoscale. Furthermore, we will present our approach to developing the Hyperspectral X-ray Imaging capability, progress toward a 128-pixel microwave multiplexed X-ray fluorescence instrument at LANL, and the path to high-throughput nanoscale chemical mapping.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Using ethanol and isopropanol as biomass model compounds for understanding bond scission mechanisms over Cu/Mo 2 N catalysts

The conversion of biomass compounds into fuels and chemicals is an important step towards a more sustainable future. This work combines results from model surfaces and powder catalysts to demonstrate Cu-modified mo- lybdenum nitride (Cu/Mo 2 N) as a selective catalyst for dehydrogenation of the biomass model compounds, ethanol and isopropanol. Results from model surfaces showed that while Mo2N led to unselective decomposition via both dehydrogenation and dehydration, the addition of Cu increased the dehydrogenation activity and selectivity. DFT calculations showed how Cu influenced the structures of active sites, adsorbate interactions, and thus the product selectivity. Batch reactor studies on corresponding powder catalysts confirmed the trend that Cu modification increased dehydrogenation activity, and in situ X-ray absorption spectroscopy elucidated the Cu oxidation state under reaction conditions. Further, this work demonstrates a strategy for promoting dehydrogenation over Mo 2 N-based catalysts, as well as the feasibility of using model surfaces to guide the design of industrially relevant catalysts.

09 BIOMASS FUELS↗
DOE OSTI2024

Collaborative Research Proposal: Time Resolved Optical Emissions Spectroscopy and Laser Induced Fluorescence Spectroscopy of Nanosecond Pulsed Discharges in a Gas-Liquid Water Film Reactor

Electrical discharge plasma formed in contact with liquid water is of interest for a wide range of applications in chemical, biomedical, agricultural, electrical, and materials science and engineering. Such plasma reactors are of very timely importance since they also have significant disinfection capability by inactivating bacteria, viruses and other pathogens. Many types of plasma sources including those driven by AC, DC, RF, microwave, and pulsed electrical power supplies coupled to a wide range of different electrode configurations and reactor designs have been developed and explored which contact the plasma with liquid water. Recent roadmaps have recommended that further work is needed to develop our understanding of the fundamental chemical and physical process which occur at the interface of non-thermal plasma with liquid water solutions in order to advance this large diversity of applications which ultimately depend upon efficient production of key reactive chemical species. There is a wide range of interacting factors that affect the chemical reactions that occur in the plasma, in the liquid phase, and at the interface. These factors ultimately govern the key reactive chemical species formed and used in the various applications and they include a) the reactor design and input parameters, b) the discharge and transport processes, c) the plasma properties, and d) the resulting chemical reactions. For pulsed discharges, the power supply design and output parameters control the applied voltage, frequency, rise time, and width (duration) of the applied pulses. The reactor design involves specification of the gas-liquid contacting methods, electrode gap distance, reactor volume and shape, and gas and liquid flow rates achievable. The gas and liquid compositions as well as the liquid properties such as pH and conductivity are also of key importance in determination of the resulting chemical reactions. In addition, the important plasma properties include plasma gas temperature, electron density, electron energy (distribution), and size of the plasma channels which are all affected by the discharge and transport properties. Many studies have focused on specific aspects of these various processes. Of particular important and relevance to the proposed work is the utilization of nanosecond pulses to generate plasma in gas-liquid systems, liquid bubbles, underwater, and in gases. Recent advances in nanosecond pulses provide significant advantages in utilization with liquid water. For example, fast rise time and short pulses are less sensitive to water conductivity, such short pulses may provide advantages in fast temporal quenching of the plasma, and fundamental analysis of pulse properties, including pulse shape and width, may be facilitated by investigation of single filamentary fast pulses. Many studies have also dealt with the role of the gas composition on formation of reactive oxygen species (ROS) (i.e., hydroxyl radicals – ·OH, hydrogen peroxide – H 2 O 2 , various atomic oxygen species, ozone-O 3 , hydroperoxyl radicals HO 2 ·) and reactive nitrogen species (RNS) (i.e., nitrogen oxides – NO, NO 2 , N 2 O - collectively termed NO X , nitrite-NO 2 - , nitrate-NO 3 - , peroxynitrite-ONOO - ). The hydroxyl radical is the critical species in many chemical oxidation reactions for chemical degradation of toxic compounds in water and gases and for synthesis of some compounds. The mixture of various nitrogen oxide species is important for many biochemical and biological processes involved in biomedical and agricultural applications including disinfection and fertilizer production. The present proposal focuses on determination of the effects of time resolved electron density and hydroxyl radicals on plasma chemical reactions through collaboration with the Princeton Collaborative Low Temperature Plasma Research Facility (PCRF) at the Princeton Plasma Physics Laboratory (PPPL). In order to further investigate the role of the plasma generated electrons and hydroxyl radicals on the overall formation of the key species including hydrogen peroxide, hydroxyl radicals, and nitrogen oxides, the proposed work, thus seeks to determine high resolution time resolved electron density by optical emissions spectroscopy and time resolved hydroxyl radicals using laser induced fluorescence in the nanosecond discharge reactor. The combination of data on electron density and hydroxyl radical concentration will be utilized in the present work to more fully characterize the chemical reaction processes in this system and to advance the design, development, and operation of such chemical reactors for a wide range of applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2016

Carbon Monoxide and the Potential for Prebiotic Chemistry on Habitable Planets Around Main Sequence M Stars

Lifeless planets with CO2 atmospheres produce CO by CO2 photolysis. On planets around M dwarfs, CO is a long-lived atmospheric compound, as long as UV emission due to the stars chromospheric activity lasts, and the sink of CO and O2 in seawater is small compared to its atmospheric production. Atmospheres containing reduced compounds, like CO, may undergo further energetic and chemical processing to give rise to organic compounds of potential importance for the origin of life. We calculated the yield of organic compounds from CO2-rich atmospheres of planets orbiting M dwarf stars, which were previously simulated by Domagal- Goldman et al. (2014) and Harman et al. (2015), by cosmic rays and lightning using results of experiments by Miyakawaet al. (2002) and Schlesinger and Miller (1983a, 1983b). Stellar protons from active stars may be important energy sources for abiotic synthesis and increase production rates of biological compounds by at least 2 orders of magnitude compared to cosmic rays. Simple compounds such as HCN and H2CO are more readily synthesized than more complex ones, such as amino acids and uracil (considered here as an example), resulting in higher yields for the former and lower yields for the latter. Electric discharges are most efficient when a reducing atmosphere is present. Nonetheless, atmospheres with high quantities of CO2 are capable of producing higher amounts of prebiotic compounds, given that CO is constantly produced in the atmosphere. Our results further support planetary systems around M dwarf stars as candidates for supporting life or its origin.

M stars↗
DOE OSTI2021

1,3,5-Trichloro-2,4,6-Trinitrobenzene: The Elusive Impurity Standard

1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is an insensitive high explosive synthesized in two steps; 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) is the only intermediate. Due to solubility limitations, TATB is often dissolved in dimethylsulfoxide (DMSO) for liquid chromatography-mass spectrometry (LC–MS) analyses; however, DMSO is capable of participating in a wide variety of reactions. Intending to use it as an impurity standard, TCTNB was dissolved in DMSO. A stark color change from colorless to yellow accompanied by wavelength and ion chromatogram changes occurred over 24 hours. Three compounds were identified as causing the color change. All three were present in both acetone and DMSO solutions, but, overtime the absorbance spectra of the DMSO solution changed indicating an underlying reaction occurs between these compounds and DMSO. The chemical formulas of impurities present in the TCTNB sample as well as reaction products are identified via quadrupole time of flight mass spectrometry. The chemical structures are also proposed. The combination of the solvent system, ionization technique, and halogenated/nitrated aromatic ring structures resulted in substitutions of both the chlorine and nitro groups to hydroxyl groups. Furthermore, three proposed structures were closely related to TCTNB, but only one was detected at a consistent mass and absorbance wavelength in both acetone and DMSO. This compound had undergone a chlorine to hydroxyl substitution and should be utilized for TCTNB detection.

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

Preparation and Characterization of YBa 2 Cu 4 O 8 Superconductor

Solid-state reaction of appropriate amounts of Y 2 O 3 , BaCOs, and CuO for 2 h at 800°C in flowing oxygen with a total pressure of 2.7 x 10 2 Pa (2 mm Hg), followed by cooling and annealing at 750°C for 10 h in oxygen at ambient pressure, has produced orthorhombic YBa 2 Cu 4 O 8 (124) as the main phase with YBa 2 Cu 3 O x (123) as an impurity phase. After the as-calcined powder was annealed in oxygen at 800°C for 24 h under ambient pressure, the phase purity improved considerably. Calcined 124 powder was pressed into pellets and rapidly annealed at temperatures from 870°C to 935°C. At these temperatures, the 124 decomposed into 123. The superconducting transition temperature, T c , of the annealed samples depended upon the annealing temperature and atmosphere. The decomposed samples have been characterized by low field RF SQUID magnetometer and high resolution transmission electron microscopy.

36 MATERIALS SCIENCE↗
NASA NTRS2020

Temperature and Chemical Species Distributions in the Middle Atmosphere Observed during Titan's Late Northern Spring to Early Summer

We present a study of the seasonal evolution of Titan’s thermal field and distributions of haze, C2H2, C2H4, C2H6, CH3C2H, C3H8, C4H2, C6H6, HCN, and HC3N from March 2015 (Ls = 66°) to September 2017 (Ls = 93°) (i.e., from the last third of northern spring to early summer). We analyzed thermal emission of Titan’s atmosphere acquired by the Cassini Composite Infrared Spectrometer with limb and nadir geometry to retrieve the stratospheric and mesospheric temperature and mixing ratios pole-to-pole meridional cross sections from 5 mbar to 50 μbar (120–650 km). The southern stratopause varied in a complex way and showed a global temperature increase from 2015 to 2017 at high-southern latitudes. Stratospheric southern polar temperatures, which were observed to be as low as 120 K in early 2015 due to the polar night, showed a 30 K increase (at 0.5 mbar) from March 2015 to May 2017 due to adiabatic heating in the subsiding branch of the global overturning circulation. All photochemical compounds were enriched at the south pole by this subsidence. Polar cross sections of these enhanced species, which are good tracers of the global dynamics, highlighted changes in the structure of the southern polar vortex. These high enhancements combined with the unusually low temperatures (<120 K) of the deep stratosphere resulted in condensation at the south pole between 0.1 and 0.03 mbar (240–280 km) of HCN, HC3N, C6H6 and possibly C4H2 in March 2015 (Ls = 66°). These molecules were observed to condense deeper with increasing distance from the south pole. At high-northern latitudes, stratospheric enrichments remaining from the winter were observed below 300 km between 2015 and May 2017 (Ls = 90°) for all chemical compounds and up to September 2017 (Ls = 93°) for C2H2, C2H4, CH3C2H, C3H8, and C4H2. In September 2017, these local enhancements were less pronounced than earlier for C2H2, C4H2, CH3C2H, HC3N, and HCN, and were no longer observed for C2H6 and C6 H6, which suggests a change in the northern polar dynamics near the summer solstice. These enhancements observed during the entire spring may be due to confinement of this enriched air by a small remaining winter circulation cell that persisted in the low stratosphere up to the northern summer solstice, according to predictions of the Institut Pierre Simon Laplace Titan Global Climate Model (IPSL Titan GCM). In the mesosphere we derived a depleted layer in C2H2, HCN, and C2H6 from the north pole to mid-southern latitudes, while C4H2, C3H4, C2H4, and HC3N seem to have been enriched in the same region. In the deep stratosphere, all molecules except C2H4 were depleted due to their condensation sink located deeper than 5 mbar outside the southern polar vortex. HCN, C4H2, and CH3C2H volume mixing ratio cross section contours showed steep slopes near the mid-latitudes or close to the equator, which can be explained by upwelling air in this region. Upwelling is also supported by the cross section of the C2H4 (the only molecule not condensing among those studied here) volume mixing ratio observed in the northern hemisphere. We derived the zonal wind velocity up to mesospheric levels from the retrieved thermal field. We show that zonal winds were faster and more confined around the south pole in 2015 (Ls = 67−72°) than later. In 2016, the polar zonal wind speed decreased while the fastest winds had migrated toward low-southern latitudes.

S Vinatier↗
DOE OSTI2020

Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing

All-inorganic halide double perovskites have emerged as a promising class of materials that are potentially more stable and less toxic than lead-containing hybrid organic-inorganic perovskite optoelectronic materials. In this work, 311 cesium chloride double perovskites (Cs 2 BB'Cl 6 ) were selected from a set of 903 compounds as likely being stable on the basis of a statistically learned tolerance factor (t) for perovskite stability. First-principles calculations on these 311 double perovskites were then performed to assess their stability and identify candidates with band gaps appropriate for optoelectronic applications. We predict that 261 of the 311 Cs 2 BB'Cl 6 compounds are likely synthesizable on the basis of a thermodynamic analysis of their decomposition to competing compounds (decomposition enthalpy <0.05 eV/atom). Of these 261 likely synthesizable compounds, 47 contain no toxic elements and have direct or nearly direct (within 100 meV) band gaps between 1 and 3 eV, as computed with hybrid density functional theory (HSE06). Within this set, we identify the triple-alkali perovskites Cs 2 [Alk] + [TM] 3+ Cl 6 , where Alk is a group 1 alkali cation and TM is a transition-metal cation, as a class of Cs 2 BB'Cl 6 double perovskites with remarkable optical properties, including large and tunable exciton binding energies as computed by the GW-Bethe-Salpeter equation (GW-BSE) method. We attribute the unusual electronic structure of these compounds to the mixing of the Alk-Cl and TM-Cl sublattices, leading to materials with small band gaps, large exciton binding energies, and absorption spectra that are strongly influenced by the identity of the transition metal. The role of the double-perovskite structure in enabling these unique properties is probed through an analysis of the electronic structures and chemical bonding of these compounds in comparison with other transition-metal and alkali transition-metal halides.

14 SOLAR ENERGY↗
NASA NTRS2014

Assessing the Origins of Aliphatic Amines in the Murchison Meteorite from their Compound-Specific Carbon Isotopic Ratios and Enantiomeric Composition

The study of meteoritic organic compounds provides a unique window into the chemical inventory of the early Solar System and prebiotic chemistry that may have been important for the origin of life on Earth. Multiple families of organic compounds have been extracted from the Murchison meteorite, which is one of the most thoroughly studied carbonaceous chondrites. The amino acids extracted from Murchison have been extensively analyzed, including measurements of non-terrestrial stable isotopic ratios and discoveries of L-enantiomeric excesses for alpha-dialkyl amino acids, notably isovaline. However, although the isotopic signatures of bulk amine-containing fractions have been measured, the isotopic ratios and enantiomeric composition of individual aliphatic amines, compounds that are chemically related to amino acids, remain unknown. Here, we report a novel method for the extraction, separation, identification and quantitation of aliphatic monoamines extracted from the Murchison meteorite. Our results show a complete suite of structural isomers, with a larger concentration of methylamine and ethylamine and decreasing amine concentrations with increasing carbon number. The carbon isotopic compositions of fourteen meteoritic aliphatic monoamines were measured, with delta C-13 values ranging from +21% to +129%, showing a decrease in C-13 with increasing carbon number, a relationship that may be consistent with the chain elongation mechanism under kinetic control previously proposed for meteoritic amino acids. We also found the enantiomeric composition of sec-butylamine, a structural analog to isovaline, was racemic within error, while the isovaline extracted from the same Murchison piece showed an L-enantiomeric excess of 9.7; this result suggested that processes leading to enantiomeric excess in the amino acid did not affect the amine. We used these collective data to assess the primordial synthetic origins of these meteoritic aliphatic amines and their potential linkage to meteoritic amino acids.

prebiotic chemistry↗
DOE OSTI2020

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ - or X -point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ -, L -, or W -point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W -point to the valence band maximum. We do this by constructing an “orbital phase diagram” to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy.

36 MATERIALS SCIENCE↗
NASA NTRS1990

An assessment of potential impact of alternative fluorocarbons on tropospheric ozone

While the chlorofuorocarbons (CFCs) such as CFC-11 (CFCl3) and CFC-12 (CF2Cl2) are chemically inert in the troposphere, the hydrogen-containing halocarbons being considered as their replacements can, to a large extent, be removed in the troposphere by the HO radical. These alternative halocarbons include the hydrochlorofluorocarbons (HCFCs) 123 (CF3CHCl2), 141b (CFCl2CH3), 142b (CF2ClCH3), 22 (CHF2Cl), and 124 (CF3CHFCl) and the hydrofluorocarbons (HCFs) 134a (CF3CH2F), 152a (CHF2CH3) and 125 (CF3CHF2). Listed are the rate constants (k) for the HO radical reaction of these compounds and their estimated chemical lifetimes in the troposphere. In this table, values of the lifetimes of these selected HCFCs and HCFs are seen to vary by more than a factor of more than ten ranging from 1.6 years for HFC 152a and HCFC 125 to as long as 28 years for HFC 125. Clearly, from the standpoint of avoiding or minimizing impact on stratospheric O3, those halocarbons with short tropospheric lifetimes are the desirable alternates. However, potential environmental consequences of their degradation in the troposphere should be assessed and taken into account in the selection process.

Niki, Hiromi↗
DOE OSTI2025

PFAS Waste Management for Industrial, Water, and Wastewater Treatment Facilities

Per- and polyfluoroalkyl substances (PFAS), including perfluorooctanesulfonic acid (PFOS) and perfluorooctanoic acid (PFOA), are widely used in industrial and consumer products due to their unique water and oil repelling properties. These slow-degrading and bio-accumulating compounds, often called "forever chemicals," are not typically removed by conventional industrial and municipal water/wastewater (W/WW) treatment. This tip of the month provides comprehensive strategies for managing PFAS-contaminated waste streams. Understanding the various types of PFAS waste streams is the first step in managing them. Primary PFAS waste includes contaminated process W/WW and solid materials directly from the production and processing of PFAS-containing materials. These might come from manufacturing facilities, firefighting training areas, or other industrial operations where PFAS compounds are used or were historically present. Secondary PFAS waste results from treatment and disposal mechanisms of primary PFAS waste streams, including spent activated carbon, used ion exchange resins, membrane reject streams, PFAS-laden backwash water, landfill leachate, incineration residuals, etc. TABLE 1 lists examples of the most common PFAS waste streams in different industrial facilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗