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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Revealing Hidden Quinones Through Diagnostic MS² Fragmentation of Peptide–Quinone Adducts

Quinones are redox-active components of natural organic matter that mediate electron transfer and influence biogeochemical processes, but many quinones in pyrogenic organic matter (PyOM) remain unresolved because they ionize poorly by mass spectrometry. Here, we present a peptide-tagging approach to improve detection of cysteine-reactive electrophiles in PyOM, with quinones expected to be a dominant subset based on reaction chemistry and selectivity experiments. A cysteine-containing peptide was used to form Michael-addition adducts, enhancing electrospray ionization and enabling untargeted screening by high-performance liquid chromatography-high-resolution tandem mass spectrometry. The method was benchmarked with five quinone standards and applied to extracts from charred plant material as a discovery-level screen for cysteine-reactive targets. We identified 98 quinone-candidate adducts (mean neutral mass ~603 Da), of which more than 70% were not detectable in native MS1 data. Among formula-assigned features, hidden quinone candidates had median (O+N)/C of 0.391 and normalized oxidation state of carbon of -0.281, consistent with relatively low polarity and low oxidation state. These results reveal a previously inaccessible pool of hidden redox-active compounds in PyOM and provide a framework for prioritizing quinone-like electrophiles for confirmation and incorporation into models of fire-driven biogeochemical cycling.

LC-MS/MS↗
NASA NTRS2008

Countermeasure for Radiation Protection and Repair

Exposure to ionizing radiation during long-duration space missions is expected to cause short-term illness and increase long-term risk of cancer for astronauts. Radiation-induced free radicals overload the antioxidant defense mechanisms and lead to cellular damage at the membrane, enzyme, and chromosome levels. A large number of radioprotective agents were screened, but most had significant side effects. But there is increasing evidence that significant radioprotective benefit is achieved by increasing the dietary intake of foods with high antioxidant potential. Early plant-growing systems for space missions will be limited in both size and volume to minimize power and mass requirements. These systems will be well suited to producing plants containing high concentrations of bioprotective antioxidants. This project explored whether the production of bioprotective compounds could be increased by altering the lighting system, without increasing the space or power requirements for production, and evaluated the effects of environmental conditions (light quantity, light quality, and carbon dioxide [CO2] concentration) on the production of bioprotective compounds in lettuce, which provide a biological countermeasure for radiation exposure. The specific deliverables were to develop a database of bioprotectant compounds in plants that are suitable for use on longduration space missions, develop protocols for maintaining and increasing bioprotectant production under light emitting diodes (LEDs), recommend lighting requirements to produce dietary countermeasures of radiation, and publish results in the Journal of the American Society for Horticultural Science.

Source record↗
NASA NTRS2012

High-Thermal-Conductivity Fabrics

Heat management with common textiles such as nylon and spandex is hindered by the poor thermal conductivity from the skin surface to cooling surfaces. This innovation showed marked improvement in thermal conductivity of the individual fibers and tubing, as well as components assembled from them. The problem is centered on improving the heat removal of the liquid-cooled ventilation garments (LCVGs) used by astronauts. The current design uses an extensive network of water-cooling tubes that introduces bulkiness and discomfort, and increases fatigue. Range of motion and ease of movement are affected as well. The current technology is the same as developed during the Apollo program of the 1960s. Tubing material is hand-threaded through a spandex/nylon mesh layer, in a series of loops throughout the torso and limbs such that there is close, form-fitting contact with the user. Usually, there is a nylon liner layer to improve comfort. Circulating water is chilled by an external heat exchanger (sublimator). The purpose of this innovation is to produce new LCVG components with improved thermal conductivity. This was addressed using nanocomposite engineering incorporating high-thermalconductivity nanoscale fillers in the fabric and tubing components. Specifically, carbon nanotubes were added using normal processing methods such as thermoplastic melt mixing (compounding twin screw extruder) and downstream processing (fiber spinning, tubing extrusion). Fibers were produced as yarns and woven into fabric cloths. The application of isotropic nanofillers can be modeled using a modified Nielsen Model for conductive fillers in a matrix based on Einstein s viscosity model. This is a drop-in technology with no additional equipment needed. The loading is limited by the ability to maintain adequate dispersion. Undispersed materials will plug filtering screens in processing equipment. Generally, the viscosity increases were acceptable, and allowed the filled polymers to still be processed.The novel feature is that fabrics do not inherently possess good thermal conductivity. In fact, fabrics are used for thermal insulation, not heat removal. The technology represents the first material that is a wearable fabric, based on company textiles and materials that will significantly conduct heat.

Chibante, L. P. Felipe↗
NASA NTRS1972

Preliminary design of an auxiliary power unit for the space shuttle. Volume 2: Component and system configuration screening analysis

The auxiliary power unit (APU) for the space shuttle is required to provide hydraulic and electrical power on board the booster and orbiter vehicles. Five systems and their associated components, which utilize hot gas turbines to supply horsepower at gearbox output pads, were studied. Hydrogen-oxygen and storable propellants were considered for the hot gas supply. All APU's were required to be self contained with respect to dissipating internally generated heat. These five systems were evaluated relative to a consistent criteria. The system supplied with high pressure gaseous hydrogen and oxygen was recommended as the best approach. It included a two-stage pressure-compounded partial-admission turbine, a propellant conditioning system with recuperation, a control system, and a gearbox. The gearbox output used was 240 HP. At the close of the study a 400 HP level was considered more appropriate for meeting the prime shuttle vehicle needs, and an in-depth analysis of the system at the 400 HP output level was recommended.

Burriss, W. L.↗
DOE OSTI2023

Band gap predictions of double perovskite oxides using machine learning

Abstract The compositional and structural variety inherent to oxide perovskites spawn wide-ranging applications. In perovskites, the band gap E g , a key material parameter for these applications, can be optimally controlled by varying the composition. Here, we implement a hierarchical screening process in which two cross-validated and predictive machine learning models for band gap classification and regression, trained using exhaustive datasets that span 68 elements of the periodic table, are applied sequentially. The classification model separates wide band gap materials, with E g ≥ 0.5 eV, from materials which have zero or relatively small band gaps, namely E g < 0.5 eV, and the second regression model quantitatively predicts the gap value of the wide band gap compounds. The study down-selects 13,589 cubic oxide perovskite compositions that are predicted to be experimentally formable, thermodynamically stable, and have a wide band gap. Of these, a subset of 310 compounds, which are predicted to be stable and formable with a confidence greater than 90%, are identified for further investigation. Our models are methodically analyzed via performance metrics and inter-dependence of model features to gain physical insight into the band gap prediction problem. Design maps to identify the variation of band gap with substitution of different elements are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning-accelerated discovery of iron cobalt phosphides as rare-earth-free magnets

Here, the discovery of rare-earth-free permanent magnets has been a goal of scientists for decades. The absence of rare-earth elements will alleviate a pressing concern about the availability of rare-earth elements used in permanent magnets. These magnets are crucial for applications such as wind turbines, electric cars, and memory devices. Rare-earth magnets are special owing to a large magnetic anisotropy energy (K 1 ). In contrast, iron cobalt phosphides hold promise since doping P into cubic FeCo can induce anisotropy, leading to a large coercivity, without introducing rare-earth elements. We present a comprehensive search over the Fe-Co-P ternary space for magnets, utilizing recently developed adaptive machine learning feedback to efficiently screen over 850 000 structures. We focus on machine learning acceleration as a paradigm for materials design. Further adaptive genetic algorithm searches and first-principles calculations aid in the identification of 16 new structures below the known convex hull. Five of them possess high magnetic polarization (J s > 1 T). The structures with desirable magnetic properties center on (Fe,Co) 2⁢ P. This supports conventional wisdom, which focuses on the mixture of the two known end compounds: Fe 2 ⁢P and Co 2 ⁢P. Our work provides guidance for synthesis. We find Fe 7 ⁢CoP 4 shows the most promise (J s = 1.03T and K 1 = 0.83MJ/m 3 ).

36 MATERIALS SCIENCE↗
NASA NTRS1971

Preliminary design of an auxiliary power unit for the space shuttle: Component and system configuration screening analysis

The auxiliary power unit (APU) for the space shuttle is required to provide hydraulic and electrical power on board the booster and orbiter vehicles. Five systems and their associated components, which utilize hot gas turbines to supply horsepower at gearbox output pads, were studied. Hydrogen-oxygen and storable propellants were considered for the hot gas supply. All APU's were required to be self-contained with respect to dissipating internally generated heat. These five systems were evaluated relative to a consistent criteria. The system supplied with high pressure gaseous hydrogen and oxygen was recommended as the best approach. It included a two-stage pressure-compounded partial-admission turbine, a propellant conditioning system with recuperation, a control system, and a gearbox. The gearbox output used was 240 hp. At the close of the study a 400 hp level was considered more appropriate for meeting the prime shuttle vehicle needs, and an in-depth analysis of the system at the 400 hp output level was recommended.

Binsley, R. L.↗
DOE OSTI2020

Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks

The rates of liquid-phase, acid-catalyzed reactions relevant to the upgrading of biomass into high-value chemicals are highly sensitive to solvent composition and identifying suitable solvent mixtures is theoretically and experimentally challenging. We show that the complex atomistic configurations of reactant–solvent environments generated by classical molecular dynamics simulations can be exploited by 3D convolutional neural networks to enable accurate predictions of Brønsted acid-catalyzed reaction rates for model biomass compounds. We develop a 3D convolutional neural network, which we call SolventNet, and train it to predict acid-catalyzed reaction rates using experimental reaction data and corresponding molecular dynamics simulation data for seven biomass-derived oxygenates in water–cosolvent mixtures. We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. This combination of machine learning with molecular dynamics enables the rapid, high-throughput screening of solvent systems and identification of improved biomass conversion conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Wilson Corners Solid Waste Management Unit (SWMU) 001: 2021 Annual Long-Term Monitoring Report, Kennedy Space Center, Florida

This report presents a summary of the long-term monitoring (LTM) activities that occurred in 2021 at Wilson Corners, Solid Waste Management Unit (SWMU) 001, at Kennedy Space Center (KSC), Florida. The site is monitored under KSC’s Resource Conservation and Recovery Act (RCRA) Corrective Action Program. Adaptive site management is being utilized through ongoing assessment, design, and interim measures (IM). Annual LTM of the groundwater is also being conducted at the site. This approach also meets the requirements of Chapter 62-780, Florida Administrative Code (F.A.C.). The goal of LTM at this site is threefold: to determine groundwater flow characteristics, monitor the downgradient concentration trends, and monitor select locations internal to the groundwater plume. Every 5 years, upgradient and side-gradient monitoring wells are sampled to verify delineation. The last time this was performed was in 2015. The sampling of these wells in 2020 was replaced with the direct push technology (DPT) investigations completed in October 2020 and April 2021. This DPT groundwater data was presented in an Advance Data Package (ADP) in September 2021 and discussed in the Implementation Work Plan (IWP) dated November 2021 for installation of an air sparge (AS) system. Based on results from groundwater sampling activities performed during the previous reporting period, including the 2020 and 2021 DPT groundwater sampling, it was determined that the LTM sampling plan was no longer meeting the goal of LTM because delineation was not verified. The 2021 LTM sampling plan was modified to include the sampling of monitoring wells located around the perimeter of the low concentration plume (LCP); the area with concentrations of contaminants of concern [COCs] greater than Groundwater Cleanup Target Levels [GCTLs]), and sampling of 10 monitoring wells proposed for installation (April 2021 KSC Remediation Team (KSCRT) Meeting, Decision 2104-D32). The modified LTM plan received team consensus at the September 2021 KSCRT Meeting (Decision Number 2109-D03), and sampling of the existing monitoring wells was completed in December 2021. The proposed monitoring wells are planned for installation in late 2022, concurrent with ongoing IM construction activities. December 2021 LTM data was presented at the May 2022 KSCRT Meeting, and activities are summarized in this report. The activities presented in this report include the December 2021 groundwater gauging of 42 monitoring wells and sampling of 44 monitoring wells. During the December 2021 event, the low flow sampling method was used, and samples were analyzed for a select list of volatile organic compounds (VOCs), including 1,1,2-trichloro-1,2,2-trifluoroethane (Freon 113). The following conclusions can be made based on the 2021 LTM results: - In December 2021, groundwater flow for the site was generally to the west at all intervals. This is generally consistent with historical observations at the site, with the exception of a southwest and southeast flow component observed at 34 to 48 feet below land surface (bls). - The vertical extent of VOCs was historically delineated by monitoring wells screened greater than 48 feet bls. The results from the two vertical extent monitoring wells, WILC-MW0078 (screened 65 to 70 feet bls) and WILC-MW0130 (screened 56 to 66 feet bls) that were sampled during the 2021 LTM indicate that groundwater vinyl chloride (VC) concentrations in both wells were greater than the GCTL. The Remediation Team has previously agreed to delay deeper DPT investigations in this area to prevent the creation of additional pathways for vertical migration. - The LCP continues to extend both horizontally, predominantly to the west, and vertically beyond the current monitoring well network, with some retraction observed to the southeast. Evaluation of this data combined with data from the 2020 and 2021 DPT sampling event indicate that the LCP encompasses an estimated 20.7 acres based on an expanded sampling area, as compared to the 2020 LCP footprint of 17.0 acres. - Freon 113 was not detected above GCTLs during the 2021 LTM event. Based on groundwater sampling activities performed in 2021, including April 2021 DPT groundwater sampling, the following recommendations are provided: - Perform the next LTM sampling event, targeted to occur in 2023, concurrently with the IM baseline sampling prior to AS system installation; - Include sampling from nine monitoring wells that are planned to be installed in late 2022, concurrent with upcoming IM construction activities. Installation of one deep vertical well, screened 70 to 80 feet bls, will be delayed to prevent the creation of an additional pathway for vertical migration; - Continue to sample under the modified annual LTM plan as presented in Table 4-1 concurrently with IM baseline sampling; and - Once the AS system install and start-up is complete, select monitoring wells from the LTM program will transition into the performance monitoring plan, and LTM will be temporarily discontinued. Performance monitoring will be performed quarterly, and the monitoring well network will be evaluated following the first performance monitoring sampling event.

long-term monitoring (LTM)↗
DOE OSTI2022

Perspectives on Microfluidics for the Study of Asphaltenes in Upstream Hydrocarbon Production: A Minireview

The utilization of microfluidics has generated deep insights into asphaltene precipitation mechanisms and oil–water emulsion stabilization. Agglomeration and precipitation of asphaltenes can cause flow assurance problems during the extraction and transportation of crude oil. Change in temperature, pressure, reservoir conditions, and solvents can change the local environment, leading to asphaltene precipitation. Understanding asphaltene properties and precipitation pathways becomes critical in devising mitigation methods, demulsifiers, and suitable conditions during hydrocarbon processing. Microfluidics has helped in high throughput measurement studies, understanding critical processing conditions, fast demulsifier screening, and the effect of solvent concentration on deposition, generating useful information for utilization at the point of resource extraction facilitating improved resource management. It has become possible to capture the porous, complex nature of reservoir formations and the interaction of chemicals during precipitation through integrated analytics and visualization studies available only through microfluidics. The use of droplet microfluidics, with optical microscopy and high-speed imaging to study the oil–water interface, has resulted in greater understanding of the role of asphaltenes in interfacial properties and emulsion stabilization. Here, this minireview highlights the crucial aspects of microfluidics that have been used to understand physicochemical behavior and dynamics of asphaltene deposition. Some of the unique devices have been presented focusing on the key elements of microfluidics design, fabrication, and analysis, as the insight obtained from microfluidics strongly depends on the device design and the controllability of the experimental parameters. Successful implementation of microfluidics for efficient and controlled experiments, short analysis time scales and rapid screening, and generation of high-quality, reliable data that convey asphaltene deposition issues and interface behavior in emulsions shows the importance of microsystems for advancing knowledge in hydrocarbon production and processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Antimicrobial Properties of Corn Stover Lignin Fractions Derived from Catalytic Transfer Hydrogenolysis in Supercritical Ethanol with a Ru/C Catalyst

Converting lignin to value-added products at high yields provides an avenue for making ethanol biorefineries more profitable while reducing the carbon footprint of products generally derived from petroleum. In this study, corn stover lignin was depolymerized by catalytic transfer hydrogenolysis (CTH) in supercritical ethanol with a Ru/C catalyst. The lignin-derived bio-oil was then sequentially extracted utilizing hexane, petroleum ether, chloroform, and ethyl acetate as solvents in order of less polar to polar, and the subsequent bio-oils were characterized using GPC, GC/MS, and HSQC NMR. In this work, results show that the monomers in the bio-oil fractions contained primarily alkylated phenols, hydrogenated hydroxycinnamic acid derivatives, syringol and guaiacol-type lignins created from reductive cleavages of ether linkages, which were sequentially extracted into groups depending on the solvent polarity. The antimicrobial properties of the bio-oils were screened against Gram-positive (Bacillus subtilis, Lactobacillus amylovorus, and Staphylococcus epidermidis) and Gram-negative (Escherichia coli) bacteria and yeast (Saccharomyces cerevisiae) by examining microbial growth inhibition. Results show that CTH-derived bio-oils inhibited all tested organisms at concentrations less than 3 mg/mL. Total monomer concentration and the presence of specific monomers (i.e., syringyl propane) showed correlations to antimicrobial activity, likely due to cell death or membrane damage. This study provides insights into using sequential extraction to fractionate lignin-derived compounds and correlations between the properties of the extracted compounds and their antimicrobial activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

W Photoprotection in Tropical Marine Organisms

Increasing levels of ultraviolet (UV) radiation reaching the earth's surface which results from stratospheric ozone depletions could have serious implications for terrestrial plants and for aquatic organisms within the euphotic zone. A documented 9% decline in ozone at mid-latitudes is considered to produce a 12% increase in harmful UV radiation. The biologically damaging effects of higher UV levels, particularly W-B (280-320 rim), could manifest earlier in the tropics because of the relative thinness of the earth's equatorial ozone layer. Tropical marine organisms are also living close to their upper tolerance levels of water temperature, However, despite the large potential effects on plants and animals, little is known about UV effects on tropical ecosystems. Long-term ecological studies are needed to quantify the effects of increased UV radiation on terrestrial and marine ecosystems and to produce reliable data for prediction. Plants have developed several mechanisms to protect themselves from harmful UV radiation, one of which is the production of secondary leaf pigments that absorb W-B radiation (screening pigments). A higher concentration of screening pigments (e.g. flavonoids) in leaves may be interpreted as a natural response to increased W radiation. If higher concentrations of flavonoids filter out the excessive W radiation, no damage will occur, as suggested by Caldwell et al. (1989) and Tevini (1993). Failure to screen all W-B may result in deleterious effects on photosynthesis, plant genetic material, and plant and leaf morphology and growth. Eventually this will have an impact on ecosystem processes, structure, species composition, and productivity. This paper describes an ongoing project that is assessing the responses of mangroves, seagrasses and corals to W radiation by studying pigment concentrations, biophysical parameters, and variations in spectral reflectance in the field and in W-reduction experiments. Preliminary results on the distribution of W-absorbing flavonoid compounds in red mangroves (Rhizophora mangle) and the seagrass Thalassia testudinum, are presented. This research also provides, for the first time, a permanent record of daily W irradiance measurements at a tropical -location.

Armstrong, Roy A.↗
DOE OSTI2020

High-throughput investigation of the formation of double spinels

Spinel compounds, with the general chemical formula AB 2 O 4 , are a wide class of materials, where A and B can be a variety of cations, providing this structure with a great deal of functional flexibility and giving rise to its considerable scientific interest. Recently, a spinel with the general formula ABB'O 4 has been predicted, increasing the possible usability of the spinels due to the higher cation diversity in the so-called double spinel structure. In this study, we use density functional theory calculations to predict if double spinels can be formed between experimentally synthesized normal and inverse single spinels. Our computations reveal that 49 double spinels have negative mixing enthalpies and are thus thermodynamically stable, with most of the stable compounds being formed from one of two distinct cation orderings. We show that the 17 different cations that form the different double spinels have a preferred site, tetrahedral or octahedral, except for Mn, Fe and Co which can occupy both sites interchangeably. We also study the relation between mixing enthalpies and cation-specific properties, as well as ways to classify the double spinels into distinct types and spinel groups depending on the cation ordering and cation oxidation states, respectively. Furthermore, by applying the Sure Independence Screening and Sparsifying Operator (SISSO) approach on the coordination-dependent ionic radii of the elemental constituents, we show that an interplay of local strain and electrostatic dominated terms can be used to separate the double spinels into distinct structural types depending on the cation order and their oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Metagenomics harvested genus-specific single-stranded DNA-annealing proteins improve and expand recombineering in Pseudomonas species

The widespread Pseudomonas genus comprises a collection of related species with remarkable abilities to degrade plastics and polluted wastes and to produce a broad set of valuable compounds, ranging from bulk chemicals to pharmaceuticals. Pseudomonas possess characteristics of tolerance and stress resistance making them valuable hosts for industrial and environmental biotechnology. However, efficient and high-throughput genetic engineering tools have limited metabolic engineering efforts and applications. To improve their genome editing capabilities, we first employed a computational biology workflow to generate a genus-specific library of potential single-stranded DNA-annealing proteins (SSAPs). Assessment of the library was performed in different Pseudomonas using a high-throughput pooled recombinase screen followed by Oxford Nanopore NGS analysis. Among different active variants with variable levels of allelic replacement frequency (ARF), efficient SSAPs were found and characterized for mediating recombineering in the four tested species. New variants yielded higher ARFs than existing ones in Pseudomonas putida and Pseudomonas aeruginosa, and expanded the field of recombineering in Pseudomonas taiwanensisand Pseudomonas fluorescens. These findings will enhance the mutagenesis capabilities of these members of the Pseudomonas genus, increasing the possibilities for biotransformation and enhancing their potential for synthetic biology applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Selective CK1α degraders exert antiproliferative activity against a broad range of human cancer cell lines

Molecular-glue degraders are small molecules that induce a specific interaction between an E3 ligase and a target protein, resulting in the target proteolysis. The discovery of molecular glue degraders currently relies mostly on screening approaches. Here, we describe screening of a library of cereblon (CRBN) ligands against a panel of patient-derived cancer cell lines, leading to the discovery of SJ7095, a potent degrader of CK1α, IKZF1 and IKZF3 proteins. Through a structure-informed exploration of structure activity relationship (SAR) around this small molecule we develop SJ3149, a selective and potent degrader of CK1α protein in vitro and in vivo. The structure of SJ3149 co-crystalized in complex with CK1α + CRBN + DDB1 provides a rationale for the improved degradation properties of this compound. In a panel of 115 cancer cell lines SJ3149 displays a broad antiproliferative activity profile, which shows statistically significant correlation with MDM2 inhibitor Nutlin-3a. These findings suggest potential utility of selective CK1α degraders for treatment of hematological cancers and solid tumors.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1989

Corrosion testing of candidates for the alkaline fuel cell cathode

It is desirable to employ a corrosion screening test for catalyst or support candidates for the fuel cell cathode before entering upon optimization of the candidate or of the catalytic electrode. To this end, corrosion test electrodes, intended for complete immersion and maximum wetting, have been made with 30 to 40 vol. pct Teflon; with perovskites this is about 10 to 15 pct. The candidates were synthesized by methods intended for single-phase product without special emphasis on high surface area, although the substances tested were no coarser than 2 m squared/g. A typical loading was 25 mg/cm sq of the pure substance, usually on gold screen, a few mm squared of which were left bare for contacting. Contact to the gold lead wire was made by welding with a micro-torch or a spot-welder. Corrosion testing consisted of obtaining current-voltage data under flowing inert gas in the potential region for reduction of O2. The electrode was immersed in 30 pct KOH. Observations were made at 20 C and 80 C, and the results compared with data from gold standards. Results with some perovskites, pyrochlores, spinels, and interstitial compounds will be discussed.

Singer, Joseph↗
DOE OSTI2022

Effects of Selenium Doping in Zinc Telluride from First Principles

We report point defects and compensation in zinc telluride have been subjects of study for several decades due to the compound’s scientific/technological applications. Despite this, there remains some disagreement in the literature as to the fine details of its defect chemistry. Recently, it has also come under renewed interest due to the emerging Cd( 1–x )Zn x Te( 1–y )Se y material family, used in nuclear radiation detector applications. In this article, we use state-of-the-art computational tools to re-examine the native defect chemistry of ZnTe and explore how it changes upon addition of selenium using density functional theory with screened hybrid exchange–correlation functionals, thermochemical models of the equilibration environment, and statistical mechanics models of the point defect ensemble.

II-VI semiconductors↗
DOE OSTI2024

Biosensors for the detection of chorismate and cis,cis -muconic acid in Corynebacterium glutamicum

Abstract Corynebacterium glutamicum ATCC 13032 is a promising microbial chassis for industrial production of valuable compounds, including aromatic amino acids derived from the shikimate pathway. In this work, we developed two whole-cell, transcription factor based fluorescent biosensors to track cis,cis-muconic acid (ccMA) and chorismate in C. glutamicum. Chorismate is a key intermediate in the shikimate pathway from which value-added chemicals can be produced, and a shunt from the shikimate pathway can divert carbon to ccMA, a high value chemical. We transferred a ccMA-inducible transcription factor, CatM, from Acinetobacter baylyi ADP1 into C. glutamicum and screened a promoter library to isolate variants with high sensitivity and dynamic range to ccMA by providing benzoate, which is converted to ccMA intracellularly. The biosensor also detected exogenously supplied ccMA, suggesting the presence of a putative ccMA transporter in C. glutamicum, though the external ccMA concentration threshold to elicit a response was 100-fold higher than the concentration of benzoate required to do so through intracellular ccMA production. We then developed a chorismate biosensor, in which a chorismate inducible promoter regulated by natively expressed QsuR was optimized to exhibit a dose-dependent response to exogenously supplemented quinate (a chorismate precursor). A chorismate–pyruvate lyase encoding gene, ubiC, was introduced into C. glutamicum to lower the intracellular chorismate pool, which resulted in loss of dose dependence to quinate. Further, a knockout strain that blocked the conversion of quinate to chorismate also resulted in absence of dose dependence to quinate, validating that the chorismate biosensor is specific to intracellular chorismate pool. The ccMA and chorismate biosensors were dually inserted into C. glutamicum to simultaneously detect intracellularly produced chorismate and ccMA. Biosensors, such as those developed in this study, can be applied in C. glutamicum for multiplex sensing to expedite pathway design and optimization through metabolic engineering in this promising chassis organism. One-Sentence Summary High-throughput screening of promoter libraries in Corynebacterium glutamicum to establish transcription factor based biosensors for key metabolic intermediates in shikimate and β-ketoadipate pathways.

59 BASIC BIOLOGICAL SCIENCES↗