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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A mass spectrometry-based high-throughput screening method for engineering fatty acid synthases with improved production of medium-chain fatty acids

Microbial cell factories have been extensively engineered to produce free fatty acids (FFAs), key components of crucial nutrients, soaps, industrial chemicals, and fuels. Yet, our ability to control the specificity of microbially synthesized FFAs is still limited for medium-chain fatty acids (MCFAs), which is mainly due to lack of high-throughput approaches for FFA analysis. Here we report a mass spectrometry (MS)-based method for rapid profiling of MCFAs in Saccharomyces cerevisiae by using membrane lipids as a proxy. Specially, matrix-assisted laser desorption/ionization time-of-flight (MALDI-ToF) MS was used to detect shorter acyl chain phosphatidylcholines from membrane lipids and the m/z peak ratio at 730 and 758 was used as an index for improved MCFA production. This yeast colony-based method can be performed at a rate of ~2 second per sample, which is much faster than the gold standard gas chromatography (GC)-MS (typically > 30 min per sample). To demonstrate the power of this method, we performed site-saturation mutagenesis of the yeast fatty acid synthase and identified 9 mutants that resulted in improved MCFA production relative to the wild-type strain. This colony-based MALDI-ToF MS screening method offers an alternative way for engineering microbial fatty acid compositions in a high-throughput manner.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

The yield and patient factors associated with CT colonography C-RADS results in a non-screening patient population

Objectives: To determine the proportion of diagnostic computed tomography colonography (CTC) Reporting and Data System (C-RADS) categories in a non-screening population, and which patient factors are associated with a positive CTC (C2–4), a non-diagnostic CTC (C0), and potentially relevant extracolonic findings (ECF, E3–4). Methods: Diagnostic CTCs performed at a single academic center from 2017 to 2018 were retrospectively reviewed. For each examination, the indications, age, sex, admission status, and C-RADS categories were recorded. Multivariate logistic regression was performed of patient demographic factors and clinical indications, with adjusted odds ratios (OR) and 95% confidence intervals. Results: 1373 CTCs were included. The mean age was 66.4 ± 13 years (range 24–97). There were 782 women and 75 inpatients. The number of CTCs reported as C0–C4 were 194/1373 (14.1%), 970/1373 (70.6%), 77/1373 (5.6%), 86/1373 (6.3%), and 46/1373 (3.4%), respectively, and 134/1373 (9.8%), 960/1373 (69.9%), 173/1373 (12.6%), and 106/1373 (7.7%) CTCs were reported as E1–4, respectively. Factors that demonstrated the strongest associations were as follows: with C2–4, age groups 50–79 (OR 2.8, 95% confidence interval 1.4–6.1), 80–89 (6.2, 2.9–14.5) and ≥ 90 (7.6, 2.0–29.1), and inpatients (3.4, 1.8–6.4); with C0, age groups 50–79 (5.9, 2.2–24.4), 80–89 (9.8, 3.4–41.8), and ≥ 90 (22.5, 5.8–113.0), incomplete colonoscopy (3.2, 2.0–5.1) and melena or gastrointestinal bleeding (4.1, 1.8–9.4); and with E3–4, age groups 50–79 (1.6, 1.0–2.9), 80–89 (2.0, 1.1–3.9), and ≥ 90 (3.2, 1.2–8.8), and inpatients (2.3, 1.3–3.9). Conclusion: Older age is increasingly associated with a positive test, a non-diagnostic test and potentially relevant ECF. Inpatients are also associated with positive tests and E3–4 findings. Symptoms are not strongly associated with a positive CTC.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

Study on mechanically alloyed tin telluride screen-printed films for optoelectronic device applications

Narrow band gap semiconductor tin telluride (SnTe) was synthesized by mechanical alloying and its film was deposited on glass substrates by the economically and commercially feasible screen-printing technique. Deposition of the film was followed by sintering. Different analytical techniques were utilized to study the structure, surface morphology, elemental, optical and electrical characteristics of the film. X-ray diffraction analysis confirms that the film is polycrystalline in nature and exhibits rock salt type structure with preferred orientation of grains along (200) direction. EDAX spectrum confirms the presence of Sn and Te elements in the film. SEM image shows that the film exhibits uniform surface. The energy band gap of the film was determined by reflection spectra. The film is found to have a direct band gap of 0.37 eV. The dark electrical conductivity and activation energy of the film were measured in temperature range 300–380 K. Hall Effect measurement indicates that the film has p-type electrical conductivity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Wear and Corrosion Resistances of Active Screen Plasma-Nitrided Duplex Stainless Steels

Two grades of duplex stainless steel, SAF 2205 and SAF 2507, were nitrided using an active screen plasma process carried out at 380 °C for 10 h and were characterized in terms of microstructure and hardness. Wear resistance was assessed by means of linear scratch tests, using loads below and above the critical load. Potentiodynamic polarization was used to analyze corrosion behavior in 0.6 M NaCl solution. X-ray diffractometry showed expanded austenite formation in all nitrided samples. The super duplex steel SAF 2507 showed much better scratch resistance, with low friction coefficient and greater toughness, as judged by the pattern of superficial cracks when it was tested above the critical load. The corrosion behavior of steels was also different, mainly in the active region, and nitriding had a more beneficial effect upon SAF 2507. The potential relative to the transpassive region was practically unaffected by the nitriding.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Analytical Validation of a Portable Mass Spectrometer Featuring Interchangeable, Ambient Ionization Sources for High Throughput Forensic Evidence Screening

Forensic evidentiary backlogs are indicative of the growing need for cost-effective, high-throughput instrumental methods. One such emerging technology that shows high promise in meeting this demand while also allowing on-site forensic investigation is portable mass spectrometric (MS) instrumentation, particularly that which enables the coupling to ambient ionization techniques. While the benefits of rapid, on-site screening of contraband can be anticipated, the inherent legal implications of field-collected data necessitates that the analytical performance of technology employed be commensurate with accepted techniques. To this end, comprehensive analytical validation studies are required before broad incorporation by forensic practitioners can be considered, and are the focus of this work. Pertinent performance characteristics such as throughput, selectivity, accuracy/precision, method robustness, and ruggedness have been investigated. Reliability in the form of false positive/negative response rates is also assessed, examining the effect of variables such as user training and experience level. To provide flexibility toward broad chemical evidence analysis, a suite of rapidly-interchangeable ion sources has been developed and characterized through the analysis of common illicit chemicals and emerging threats like substituted phenethylamines. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Development of a stable cell line with an intact PGC-1α/ERRα axis for screening environmental chemicals

Highlights: • We developed a stable cell line with intact PGC-1α/ERRα axis. • The ERRα repressor, XCT790, down regulates this pathway. • Phytoestrogen, genisten stimulates this pathway. - Abstract: The estrogen-related receptor α (ERRα) and the peroxisome proliferator-activated receptor γ (PPARγ) coactivator 1α (PGC-1α) play critical roles in the control of several physiological functions, including the regulation of genes involved in energy homeostasis. However, little is known about the ability of environmental chemicals to disrupt or modulate this important bioenergetics pathway in humans. The goal of this study was to develop a cell-based assay system with an intact PGC-1α/ERRα axis that could be used as a screening assay for detecting such chemicals. To this end, we successfully generated several stable cell lines expressing PGC-1α and showed that the reporter driven by the native ERRα hormone response unit (AAB-Luc) is active in these cell lines and that the activation is PGC-1α-dependent. Furthermore, we show that this activation can be blocked by the ERRα selective inverse agonist, XCT790. In addition, we find that genistein and bisphenol A further stimulate the reporter activity, while kaempferol has minimal effect. These cell lines will be useful for identifying environmental chemicals that modulate this important pathway.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Machine learning-assisted design of metal–organic frameworks for hydrogen storage: A high-throughput screening and experimental approach

Various theoretical approaches, including big data and high-throughput screening techniques, have been explored in developing new materials due to their significant potential time-saving advantages. However, it remains a significant challenge to experimentally realize new materials that are predicted. In this study, we propose a novel materials design strategy that utilizes machine-learning (ML) techniques to predict new porous materials that show promise for hydrogen storage and are likely to be feasible to synthesize. By leveraging ML techniques and metal–organic framework (MOF) databases, we are able to predict the synthesizability of MOF structures. This is evidenced by the successful synthesis of a new vanadium-based MOF that exhibits excellent performance for cryogenic H 2 storage. Notably, the total gravimetric and volumetric H 2 uptakes are as high as 9.0 wt% and 50.0 g/L at 77 K and 150 bar. This ML-assisted materials design offers an efficient and promising approach for developing hydrogen storage materials.

08 HYDROGEN↗
DOE OSTI2023

Ultrahigh performance LC/FT-MS non-targeted screening for biomass burning organic aerosol with MZmine2 and MFAssignR

In recent years, ultrahigh performance liquid chromatography Fourier transform mass spectrometry (LC/FT-MS) based non-targeted screening (NTS) methods have become increasingly popular for comprehensive analysis of complex organic mixtures. However, applying these methods for environmental complex mixture analysis is challenging due to the extreme complexity of natural samples and a lack of standard samples or surrogates for environmental complex mixtures. Furthermore, limited molecular markers in the databases and insufficient data processing software workflows make the application of these methods more challenging for environmental complex mixtures. In this work, we implement a new NTS data processing workflow to process data collected from ultrahigh performance liquid chromatography and Fourier transform Orbitrap Elite Mass Spectrometry (LC/FT-MS) by combining MZmine2 and MFAssignR, two opensource data processing tools and commercial Mesquite liquid smoke as a surrogate for biomass burning organic aerosol. MZmine2.53 data extraction followed MFAssignR molecular formula assignment offered noise free and highly accurate 1733 individual molecular formulas presented in liquid smoke with 4906 molecular species, including isomers. The results of this new approach were consistent with the results of direct infusion FT-MS analysis confirming its reliability. Over 90% of the molecular formulas presented in mesquite liquid smoke were matched with the molecular formulas of ambient biomass burning organic aerosol. This suggests the potential use of commercial liquid smoke as a surrogate for biomass burning organic aerosol research. Furthermore, the presented method significantly improves the identification of the molecular composition of biomass burning organic aerosol by successfully addressing some of the limitations related to the data analysis and giving a semi quantitative insight into the analysis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling

Among the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. Here we have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of the virus. Additionally, we also found that certain signature residues on the RBM region commonly bind to each of these inhibitors. Thus, our study not only gives information on the chemical compounds, but also residues on the proteins which could be targeted for future drug and vaccine development studies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A comprehensive analysis of the electric field distribution in an electrodynamic screen

The electrodynamic screen, or EDS, has shown promising results in mitigation of dust accumulation losses in solar energy harvesting systems. In this paper, the electric field distributions in two EDS con- figurations have been thoroughly investigated. The analytical solutions for the electric potential and electric field distribution in the first EDS configuration have been provided and corroborated numerically using finite element analysis (FEA) software. The electrostatic model of second EDS configuration has been developed in the FEA software and its electric field distribution has been analyzed numerically. Here, a comparison has been made between the two configurations regarding dust removal efficiency.

14 SOLAR ENERGY↗
DOE OSTI2016

Electrostatic force distribution on an electrodynamic screen

The enormous potential of solar energy harvesting plants to provide clean energy is severely limited by dust accumulation on their optical surfaces. In lieu of the most commonly-practiced manual cleaning method of using high-pressure water jets, electrodynamic screen (EDS) technology offers an attractive solution for removing dust particles from optical surfaces using electrostatic forces. In this paper, the impacts of different EDS design parameters in the electric field distribution on an EDS have been studied. Furthermore, based on electric field expressions, closed-form solutions for multipolar dielectrophoretic (DEP) forces in the EDS application are provided. Detailed evaluation of the EDS performance necessi- tates investigation of different forces involved in the dust removal process. Different comparisons are made between repelling and attracting forces exerted on dust particles deposited on an EDS surface. These comparisons elucidate EDS performance in the removal of a given size range of dust particles. The significant detrimental impact of relative humidity upon the dust removal process is quantitatively addressed. As a result, it is shown how just a 10 percent increase in relative humidity can make the repelling force ineffective in the dust removal process.

14 SOLAR ENERGY↗
DOE OSTI2020

High-throughput screening tools facilitate calculation of a combined exposure-bioactivity index for chemicals with endocrine activity

High-throughput and computational tools provide a new opportunity to calculate combined bioactivity of exposure to diverse chemicals acting through a common mechanism. We used high throughput in vitro bioactivity data and exposure predictions from the U.S. EPA’s Toxicity and Exposure Forecaster (ToxCast and ExpoCast) to estimate combined estrogen receptor (ER) agonist activity of non-pharmaceutical chemical exposures for the general U.S. population. High-throughput toxicokinetic (HTTK) data provide conversion factors that relate bioactive concentrations measured in vitro (µM), to predicted population geometric mean exposure rates (mg/kg/day). These data were available for 22 chemicals with ER agonist activity and were estimated for other ER bioactive chemicals based on the geometric mean of HTTK values across chemicals. For each chemical, ER bioactivity across ToxCast assays was compared to predicted population geometric mean exposure at different levels of in vitro potency and model certainty. Dose additivity was assumed in calculating a Combined Exposure-Bioactivity Index (CEBI), the sum of exposure/bioactivity ratios. Combined estrogen bioactivity was also calculated in terms of the percent maximum bioactivity of chemical mixtures in human plasma using a concentration-addition model. Estimated CEBIs vary greatly depending on assumptions used for exposure and bioactivity. In general, CEBI values were <1 when using median of the estimated general population chemical intake rates, while CEBI were ≥1 when using the upper 95th confidence bound for those same intake rates for all chemicals. Concentration-addition model predictions of mixture bioactivity yield comparable results. Based on current in vitro bioactivity data, HTTK methods, and exposure models, combined exposure scenarios sufficient to influence estrogen bioactivity in the general population cannot be ruled out. Future improvements in screening methods and computational models could reduce uncertainty and better inform the potential combined effects of estrogenic chemicals.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Using numerical methods to screen magnetocaloric materials in an active magnetic regenerative cycle

A 2-dimensional numerical model of a room temperature operating Active Magnetic Regenerator (AMR) that comprises of a regenerator, hot and cold heat exchangers, heat transfer fluid is developed. The regenerator is made of a magnetocaloric material (MCM) which heats up upon applying a magnetic field, H, and cools down when the field is removed; thus, making it the most essential part of an AMR. The model takes experimentally measured ΔT ad (H,T) and the C p (H,T) data as input and provides quantitative performance metrics of the magnetic cooling system, such as ΔT span and the cooling load, as output. With this model, it is possible to assess a wide range of MCMs in an AMR. 4 different MCMs were investigated using this model in terms of their ΔT span and the cooling loads—LaFe 10.96 Co 0.97 Si 1.07 , MnFeP (1-x) As (x) and AlFe 2 B 2 and Gd. During the screening of MCMs, all the important operating conditions of the device were fixed such as the fluid flow rate, ambient temperature, cycle duration, magnetic field strength. Our results indicate that Gd exhibits the maximum ΔT span with respectable cooling load, while AlFe 2 B 2 generates the lowest ΔT span . Even though LaFeCoSi compound did not perform as well as Gd, it could be the MCM choice for the realization of magnetic refrigeration on a global scale due to its much lower cost.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Systematic Screening of COVID-19 Disease Based on Chest CT and RT-PCR for Cancer Patients Undergoing Radiation Therapy in a Coronavirus French Hotspot

Patients with cancer are presumed to be more vulnerable to COVID-19. We evaluated a screening strategy combining chest computed tomography (CT) and reverse-transcription polymerase chain reaction (RT-PCR) for patients treated with radiation therapy at our cancer center located in a COVID-19 French hotspot during the first wave of the pandemic.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Evaluation of phenolic antioxidant capacity in beverages based on laccase immobilized on screen-printed carbon electrode modified with graphene nanoplatelets and gold nanoparticles

A simple and highly sensitive electrochemical biosensor based on laccase immobilized onto a gold nanoparticles/graphene nanoplatelets-modified screen-printed carbon electrode (LACC/AuNP/GNPl/SPCE) was developed for the determination of hydroquinone (HQ) and other phenolic compounds. The biosensor shows excellent electro-catalytic activity towards oxidation of hydroquinone at a potential of -0.05 V (vs Ag/AgCl, 3 M KCl) in phosphate buffer as supporting electrolyte (0.1 M, pH 7.0) using hydrodynamic amperometry. Analytical characteristics uncover that the LACC/AuNP/GNPl/SPCE comprises a wide linear range for the dependence of the signal on HQ concentrations from 4 to 130 µM with a detection limit (3σ) of 1.5 µM. The repeatability (5 measurements, 100 µM hydroquinone) is ±2% and the reproducibility (5 biosensors, 100 µM hydroquinone) is ±3%. Interference studies of most common compounds with the determination of hydroquinone demonstrated negligible effects. Finally, the biosensor and the analytical method were applied to the determination of phenolic antioxidant capacity (AOC) in wine and blueberry syrup based on Trolox (6‑hydroxy‑2,5,7,8-tetramethylchromane-2-carboxylic acid) and hydroquinone equivalents. The results were evaluated by using their calibration curves which were satisfactory and agreed well with the results obtained by the reference method Trolox Equivalent Antioxidant Capacity assay (TEAC-Assay).

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Development and evaluation of an agar capture system (ACS) for high-throughput screening of insoluble particulate substrates with bacterial growth and enzyme activity assays

In this work, we describe a method for containing insoluble particulates for use as substrates in either bacterial growth or enzyme assays. This method was designed for high-throughput screening of environmental or engineered bacteria. Benchmarking this method with several model bacteria uncovered phenotypes not observable with the particulate substrates alone.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Measurement of charge state distributions using a scintillation screen

Absolute cross sections measured using electromagnetic devices to separate and detect heavy recoiling ions need to be corrected for charge state fractions. Accurate prediction of charge state distributions using theoretical models is not always a possibility, especially in energy and mass regions where data is sparse. As such, it is often necessary to measure charge state fractions directly. In this paper we present a novel method of using a scintillation screen along with a CMOS camera to image the charge dispersed beam after a set of magnetic dipoles. A measurement of the charge state distribution for 88 Sr passing through a natural carbon foil is performed. Using a Bayesian model to extract statistically meaningful uncertainties from these images, we find agreement between the new method and a more traditional method using Faraday cups. Additional future work is need to better understand systematic uncertainties. Our technique offers a viable method to measure charge state distributions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗