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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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DOE OSTI2020

Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis -23-Dimethyloxirane and trans -23-Dimethyloxirane.

Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O 2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Two notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O 2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.

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

Flying Blind, or Just Flying Under the Radar? The Underappreciated Power of De Novo Methods of Mass Spectrometric Peptide Identification

Mass spectrometry-based proteomics is a popular and powerful method for precise and highly multiplexed protein identification. The most common method of analyzing untargeted proteomics data is called database searching, where the database is simply a collection of protein sequences from the target organism, derived from genome sequencing. Experimental peptide tandem mass spectra are compared to simplified models of theoretical spectra calculated from the translated genomic sequences. However, in several interesting application areas, such as forensics, archaeology, venomics and others, a genome sequence may not be available, or the correct genome sequence to use is not known. In these cases, de novo peptide identification can play an important role. De novo peptide identification infers peptide sequence directly from the tandem mass spectrum without reference to a sequence database, usually using graph-based or machine learning algorithms. In this review, we provide a basic overview of de novo peptide identification methods and applications, briefly covering de novo algorithms and tools, and focusing in more depth on recent applications from venomics, metaproteomics, forensics, and characterization of antibody drugs.

proteomics, mass spectrometry, forensics, de novo ↗
DOE OSTI2023

Use of Longitudinal Serum Analysis and Machine Learning to Develop a Classifier for Cancer Early Detection

Early detection of solid tumors through a simple screening process, such as the proteomic analysis of biofluids, has the potential to significantly alter the management and outcomes of cancers. The application of advanced targeted proteomics measurements and data analysis strategies to uniformly collected serum or plasma samples would enable longitudinal studies of cancer risk, progression, and response to therapy that have the potential to significantly reduce cancer burden in general. In this article, we describe a generalizable workflow combining robust, multiplexed targeted proteomics measurements applied to longitudinal samples from the Department of Defense Serum Repository with a Random Forest machine learning method for developing and initially evaluating the performance of candidate biomarker panels for early detection of cancers. The effectiveness of this approach was demonstrated in a cohort of 175 head and neck squamous cell carcinoma patients. The outlined protocols include methods for sample preparation, instrument analysis, and data analysis and interpretation using this workflow.

Longitudinal analysis, machine learning, cancer, e↗
DOE OSTI2025

Cohort-based pan-cancer analysis and experimental studies reveal ISG15 gene as a novel biomarker for prognosis and immunotherapy efficacy prediction

Abstract ISG15, an interferon-stimulated ubiquitin-like protein, plays a multifaceted role in tumorigenesis and immune regulation. This study comprehensively evaluates ISG15 as a prognostic biomarker and predictor of immunotherapy response through pan-cancer bioinformatics analysis and experimental validation. By integrating multiomics data from TCGA, GEO, and clinical cohorts, we found that ISG15 is significantly overexpressed in multiple cancers and generally correlates with poor prognosis. Elevated ISG15 expression is associated with increased immune checkpoint gene expression, particularly PD-L1, and immune infiltration, notably M2-like tumor-associated macrophages. Immunohistochemistry and multiplexed immunofluorescence confirmed a strong positive correlation between ISG15, PD-L1, and M2-TAM infiltration in lung and gastric cancer samples. Functional analysis at the single-cell level revealed significant associations between ISG15 and tumor proliferation, angiogenesis, and immune suppression. Immunotherapy cohort analysis demonstrated that tumors with high ISG15 expression responded favorably to PD-L1 inhibitors but exhibited resistance to CTLA-4 blockade, findings further validated in lung cancer patients receiving anti-PD-1 therapy. These results suggest that ISG15 is a promising biomarker for prognosis and immunotherapy response prediction across cancers. Its integration into clinical decision-making may enhance personalized treatment strategies, improve immunotherapy outcomes, and provide new insights into the tumor immune microenvironment, cancer progression, and potential therapeutic targets for future drug development.

Immunology↗
DOE OSTI2020

Performance of Al-Mn Transition-Edge Sensor Bolometers in SPT-3G

SPT-3G is a polarization-sensitive receiver, installed on the South Pole Telescope, that measures the anisotropy of the cosmic microwave background (CMB) from degree to arcminute scales. The receiver consists of ten 150-mm-diameter detector wafers, containing a total of similar to 16,000transition-edge sensor (TES) bolometers observing at 95, 150, and 220 GHz. During the 2018-2019 austral summer, one of these detector wafers was replaced by a new wafer fabricated with Al-Mn TESs instead of the Ti/Au design originally deployed for SPT-3G. We present the results of in-laboratory characterization and on-sky performance of this Al-Mn wafer, including electrical and thermal properties, optical efficiency measurements, and noise-equivalent temperature. In addition, we discuss and account for several calibration-related systematic errors that affect measurements made using frequency-domain multiplexing readout electronics.

Al-Mn↗
DOE OSTI2019

Developing AlMn Films for Argonne TES Fabrication

The reference design for the next-generation cosmic microwave background (CMB) experiment, CMB-S4, relies on large arrays of transition-edge sensor (TES) bolometers coupled to Superconducting Quantum Interference Device (SQUID)-based readout systems. Mapping the CMB to near cosmic variance limits will enable the search for signatures of inflation and constrain dark energy and neutrino physics. AlMn TESes provide simple film manufacturing and highly uniform arrays over large areas to meet the requirements of the CMB-S 4 experiment. TES parameters such as critical temperature and normal resistance must be tuned to experiment specifications and can be varied based on geometry and steps in the fabrication process such as deposition layering, geometry, and baking time and temperature. Using four-terminal sensing, we measured T C and R N of AlMn 2000 ppm films and devices of varying thicknesses fabricated at Argonne National Laboratory to motivate device geometries and fabrication processes to tune T C to 150–200 mK and R N to ~10 mΩ. Furthermore, measurements of IV curves and time constants for the resulting devices of varying leg length were made using time-division SQUID multiplexing and determined TC, G, k, f 3db , and RN. We present the results of these tests along with the geometries and fabrication steps used to tune the device parameters to the desired limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Atomic Layer Deposition Niobium Nitride Films for High-Q Resonators

Niobium nitride (NbN) is a useful material for fabricating detectors because of its high critical temperature and relatively high kinetic inductance. In particular, NbN can be used to fabricate nanowire detectors and mm-wave transmission lines. When deposited, NbN is usually sputtered, leaving room for concern about uniformity at small thicknesses. In this work, we present atomic layer deposition niobium nitride (ALD NbN) as an alternative technique that allows for precision control of deposition parameters such as film thickness, stage temperature, and nitrogen composition. Atomic-scale control over film thickness admits a high degree of uniformity for films 4–30 nm thick; control over deposition temperature gives rise to growth rate changes, which can be used to optimize film thickness and critical temperature. In order to charac- terize ALD NbN in the radio-frequency regime, we construct single-layer micro- wave resonators and test their performance as a function of stage temperature and input power. ALD processes can admit high resonator quality factors, with ≥ 43% of resonators above Q i = 10 6 , which in turn increase detector multiplexing capabilities. i Furthermore, we find critical temperatures in the range of 7.5–10.9 K that vary as a function of cycle count and deposition temperature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Fabrication of OMT-Coupled Kinetic Inductance Detector for CMB Detection

Future cosmic microwave background (CMB) experiments, including the large scale ground-based Stage Four CMB Experiment (CMB-S4), satellites, and balloons, aim to map the CMB to an unprecedented precision in order to answer several key questions in cosmology. However, to reach the target noise sensitivity, more than 100,000 detectors will be needed. Arrays of kinetic inductance detectors (KIDs) are a promising alternative for experiments that require large number of detectors due to the intrinsic multiplexing capabilities. We present the fabrication procedure for a prototype planar orthomode transducer (OMT)-coupled multi-color KID array optimized for 220/270 GHz frequency bands. These devices are made from silicon-on-insulator wafers to provide a low-loss substrate for the KIDs. The OMT couples the two polarizations of light from a wide-band feedhorn to separate Nb/SiN/Nb microstrip lines, which are then coupled to Al/Nb lumped-element KIDs (LEKIDs). The silicon on the backside of the OMT is etched away using deep reactive ion etch to release the OMT membrane to enable operation over a wide bandwidth. Finally, the buried oxide is removed underneath the KID capacitors in order to minimize two-level system noise and loss mitigation. We achieved a good yield (> 80%) on our prototype devices.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Characterization of Transition Edge Sensors for the Simons Observatory

The Simons Observatory is building both large (6 m) and small (0.5 m) aperture telescopes in the Atacama Desert in Chile to observe the cosmic microwave background CMB radiation with unprecedented sensitivity. Simons Observatory telescopes in total will use over 60,000 transition edge sensor (TES) detectors spanning center frequencies between 27 and 285 GHz and operating near 100 mK. TES devices have been fabricated for the Simons Observatory by NIST, Berkeley, and HYPRES/SeeQC corporation. Iterations of these devices have been tested cryogenically in order to inform the fabrication of further devices, which will culminate in the final TES designs to be deployed in the field. The detailed design specifications have been independently iterated at each fabrication facility for particular detector frequencies. We present test results for prototype devices, with emphasis on NIST high frequency detectors. A dilution refrigerator was used to achieve the required temperatures. Measurements were taken both with 4-lead resistance measurements and with a time-domain Superconducting Quantum Interference Device (SQUID) multiplexer system. The SQUID readout measurements include analysis of current versus voltage (IV) curves at various temperatures, square wave bias step measurements, and detector noise measurements. Lastly, normal resistance, superconducting critical temperature, saturation power, thermal and natural time constants, and thermal properties of the devices are extracted from these measurements.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Design of the SPT-SLIM Focal Plane: A Spectroscopic Imaging Array for the South Pole Telescope

The Summertime Line Intensity Mapper (SLIM) is a mm-wave line-intensity mapping (mm-LIM) experiment for the South Pole Telescope (SPT). The goal of SPT-SLIM is to serve as a technical and scientific pathfinder for the demonstration of the suitability and in-field performance of multi-pixel superconducting filterbank spectrometers for future mm-LIM experiments. Scheduled to deploy in the 2023-24 austral summer, the SPT-SLIM focal plane will include 18 dual-polarisation pixels, each coupled to an $R = \lambda / \Delta \lambda = 300$ thin-film microstrip filterbank spectrometer that spans the 2 mm atmospheric window (120–180 GHz). Each individual spectral channel feeds a microstrip-coupled lumped-element kinetic inductance detector, which provides the highly multiplexed readout for the 10k detectors needed for SPT-SLIM. Here, we present an overview of the preliminary design of key aspects of the SPT-SLIM focal plane array, a description of the detector architecture and predicted performance, and initial test results that will be used to inform the final design of the SPT-SLIM spectrometer array.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Characterization of the Superconducting Microwave Properties of Aluminum Manganese

A microwave kinetic inductance detector (MKID) is a superconducting pair breaking detector that offers a number of unique advantages for realizing large-format arrays of ultra-sensitive detectors, such as inherent multiplexibility and relative ease of fabrication. With the detection threshold being set by the Cooper pair binding energy, and correspondingly, the superconducting critical temperature (T c ), typically well-understood MKID materials such as aluminum (Al) present a lower limit on the operating frequency. Aluminum manganese (Al-Mn) is a promising candidate material for MKIDs because it can be fabricated with nearly identical processing as pure Al, but allows for control of the T c , with varying levels of Mn doping or post-deposition heat treatment. In this study, we present initial results from an early characterization of AlMn using a series of lumped-element superconducting microwave resonators, including measurements of T c , internal quality factor, and noise performance over a range of Mn doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Absolute Energy Measurements with Superconducting Transition-Edge Sensors for Muonic X-ray Spectroscopy at 44 keV

Superconducting transition-edge sensor (TES) microcalorimeters have great utility in X-ray applications owing to their high energy resolution, good collecting efficiency and the feasibility of being multiplexed into large arrays. In this work, we develop hard X-ray TESs to measure the absolute energies of muonic-argon (R-Ar) transition lines around 44 keV and 20 keV. TESs with sidecar absorbers of different heat capacities were fabricated and characterized for their energy resolution and calibration uncertainty. Here, we achieved similar to 1 eV absolute energy measurement accuracy at 44 keV, and < 12 eV energy resolution at 17.5 keV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Kinetic Inductance Traveling Wave Amplifier Designs for Practical Microwave Readout Applications

Abstract A Kinetic Inductance Traveling Wave Amplifier (KIT) utilizes the nonlinear kinetic inductance of superconducting films, particularly niobium titanium nitride (NbTiN), for parametric amplification. These amplifiers achieve remarkable performance in terms of gain, bandwidth, and compression power and frequently approach the quantum limit for noise. However, most KIT demonstrations have been isolated from practical device readout systems. Using a KIT as the first amplifier in the readout chain of an unoptimized microwave SQUID multiplexer coupled to a transition-edge sensor microcalorimeter, we see an initial improvement in the flux noise [1]. One challenge in KIT integration is the considerable microwave pump power required to drive the non-linearity. To address this, we have initiated efforts to reduce the pump power by using thinner NbTiN films and an inverted microstrip transmission line design. In this article, we present the new transmission line design, fabrication procedure, and initial device characterization—including gain and added noise. These devices exhibit over 10 dB of gain with a 3 dB bandwidth of approximately 5.5–7.25 GHz, a maximum practical gain of 12 dB, and typical gain ripple under 4 dB peak to peak. We observe an appreciable impedance mismatch in the NbTiN transmission line, which is likely the source of the majority of the gain ripple. Finally, we perform an initial noise characterization and demonstrate system-added noise of three quanta or less over nearly the entire 3 dB bandwidth.

Physics↗
DOE OSTI2024

Deployment of POLARBEAR-2b

POLARBEAR-2b (PB-2b) is the second receiver in the Simons Array, a cosmic microwave background (CMB) polarization experiment. The Simons Array uses dichroic polarization sensitive lenslet-coupled sinuous antennas and transition-edge sensor (TES) bolometers made of superconducting films. These bolometers are read out with frequency multiplexing electronics. PB-2b contains ~7500 detectors in two bands at 90 and 150 GHz with arcminute resolution. The polarization of these detectors is modulated by a cryogenic continuously rotating half-wave plate. PB-2b was installed on its telescope in 2022 in the Atacama Desert at an altitude of 5.2 km. This paper will detail initial readout commissioning, test of a new loopgain monitoring method, and focusing the optics. Work is ongoing to commission the remaining ambient temperature readout electronics, measure detector time constants, and observe with the cryogenic half-wave plate spinning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Unleashing the capacity of Rhodococcus for converting lignin into lipids

Bioconversion of bioresources/wastes (e.g., lignin, chemical pulping byproducts) represents a promising approach for developing a bioeconomy to help address growing energy and materials demands. Rhodococcus, a promising microbial strain, utilizes numerous carbon sources to produce lipids, which are precursors for synthesizing biodiesel and aviation fuels. However, compared to chemical conversion, bioconversion involves living cells, which is a more complex system that needs further understanding and upgrading. Various wastes amenable to bioconversion are reviewed herein to highlight the potential of Rhodococci for producing lipid-derived bioproducts. In light of the abundant availability of these substrates, Rhodococcus’ metabolic pathways converting them to lipids are analyzed from a “beginning-to-end” view. Based on an in-depth understanding of microbial metabolic routes, genetic modifications of Rhodococcus by employing emerging tools (e.g., multiplex genome editing, biosensors, and genome-scale metabolic models) are presented for promoting the bioconversion. Co-solvent enhanced lignocellulose fractionation (CELF) strategy facilitates the generation of a lignin-derived aromatic stream suitable for the Rhodococcus’ utilization. Novel alkali sterilization (AS) and elimination of thermal sterilization (ETS) approaches can significantly enhance the bioaccessibility of lignin and its derived aromatics in aqueous fermentation media, which promotes lipid titer significantly. In order to achieve value-added utilization of lignin, biodiesel and aviation fuel synthesis from lignin and lipids are further discussed. In conclusion, the possible directions for unleashing the capacity of Rhodococcus through synergistically modifying microbial strains, substrates, and fermentation processes are proposed toward a sustainable biological lignin valorization.

09 BIOMASS FUELS↗
DOE OSTI2025

Multigene engineering in plants: Technologies, applications, and future prospects

The emerging bioeconomy presents a promising solution to both economic and environmental challenges. Within the bioeconomy, plants serve as a renewable, sustainable, and cost-effective source of foods, fuels, chemicals, and materials. However, traditional breeding and single-gene engineering approaches fall short in addressing complex traits (e.g., drought tolerance, disease resistance, yield, nutrient use efficiency) which are controlled by multiple genes. The complexity of plant biology often necessitates the use of multigene engineering (MGE), which involves simultaneous ectopic expression, up/down-regulation, or editing of multiple genes, to enhance plant traits relevant to the bioeconomy. These genes may be associated with distinct traits or function as components of specific metabolic and regulatory pathways. This review summarizes current technologies for MGE within the synthetic biology-driven Design-Build-Test-Learn (DBTL) framework, detailing its four key stages: Design – gene construct development; Build – DNA assembly and plant transformation; Test – the molecular, biochemical, and physiological characterization of engineered plants; and Learn – computational modeling to refine, multiplex and iterate the process. Despite good progress in the applications of MGE in biofortification, metabolic engineering, and stress resilience, challenges remain in construct stability, coordinated gene expression, and regulatory predictability. We identified optimization paths and future directions to accelerate MGE deployment in sustainable agriculture, with possible societal benefits including reduced production costs, increased yield, and improved food and nutritional security.

AI-aided plant engineering↗