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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Revealing the corrosion mechanism of an Al 0.1 CoCrFeNi high entropy alloy in high temperature carbon dioxide environment

The corrosion behavior of an Al 0.1 CoCrFeNi HEA in high temperature CO 2 at 850 °C for different exposure periods was investigated using different characterization methods. Further, weight gain increased with extended exposure periods, yet it remained lower than most conventional alloys. A double-layer oxide film consisting of Cr 2 O 3 and Al 2 O 3 formed after 100 and 500 h of exposure, while a single layer of Cr 2 O 3 developed after 1000 h of exposure. CoCrFeNi particles with an FCC structure were embedded in the oxide films irrespective of the exposure periods. Moreover, a transition zone containing numerous striped-like Al 2 O 3 oxides along the grain boundaries was developed underneath the oxide films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

CRISPR–Cas9-mediated nuclear transport and genomic integration of nanostructured genes in human primary cells

DNA nanostructures are a promising tool to deliver molecular payloads to cells. DNA origami structures, where long single-stranded DNA is folded into a compact nanostructure, present an attractive approach to package genes; however, effective delivery of genetic material into cell nuclei has remained a critical challenge. Here, we describe the use of DNA nanostructures encoding an intact human gene and a fluorescent protein encoding gene as compact templates for gene integration by CRISPR-mediated homology-directed repair (HDR). Our design includes CRISPR–Cas9 ribonucleoprotein binding sites on DNA nanostructures to increase shuttling into the nucleus. We demonstrate efficient shuttling and genomic integration of DNA nanostructures using transfection and electroporation. These nanostructured templates display lower toxicity and higher insertion efficiency compared to unstructured double-stranded DNA templates in human primary cells. Furthermore, our study validates virus-like particles as an efficient method of DNA nanostructure delivery, opening the possibility of delivering nanostructures in vivo to specific cell types. Together, these results provide new approaches to gene delivery with DNA nanostructures and establish their use as HDR templates, exploiting both their design features and their ability to encode genetic information. This work also opens a door to translate other DNA nanodevice functions, such as biosensing, into cell nuclei.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Algorithms for numerically stable scattering amplitudes

The numerically stable evaluation of scattering matrix elements near the infrared limit of gauge theories is of great importance for the success of collider physics experiments. We present a novel algorithm that utilizes double-precision arithmetic and reaches higher precision than a naive quadruple-precision implementation at smaller computational cost. The method is based on physics-driven modifications to propagators, vertices, and external polarizations. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Spray‐induced gene silencing to identify powdery mildew gene targets and processes for powdery mildew control

Abstract Spray‐induced gene silencing (SIGS) is an emerging tool for crop pest protection. It utilizes exogenously applied double‐stranded RNA to specifically reduce pest target gene expression using endogenous RNA interference machinery. In this study, SIGS methods were developed and optimized for powdery mildew fungi, which are widespread obligate biotrophic fungi that infect agricultural crops, using the known azole‐fungicide target cytochrome P450 51 (CYP51) in the Golovinomyces orontii–Arabidopsis thaliana pathosystem. Additional screening resulted in the identification of conserved gene targets and processes important to powdery mildew proliferation: apoptosis‐antagonizing transcription factor in essential cellular metabolism and stress response; lipid catabolism genes lipase a , lipase 1 , and acetyl‐CoA oxidase in energy production ; and genes involved in manipulation of the plant host via abscisic acid metabolism ( 9‐cis‐epoxycarotenoid dioxygenase , xanthoxin dehydrogenase , and a putative abscisic acid G‐protein coupled receptor ) and secretion of the effector protein, effector candidate 2 . Powdery mildew is the dominant disease impacting grapes and extensive powdery mildew resistance to applied fungicides has been reported. We therefore developed SIGS for the Erysiphe necator–Vitis vinifera system and tested six successful targets identified using the G. orontii–A. thaliana system. For all targets tested, a similar reduction in powdery mildew disease was observed between systems. This indicates screening of broadly conserved targets in the G. orontii–A. thaliana pathosystem identifies targets and processes for the successful control of other powdery mildew fungi. The efficacy of SIGS on powdery mildew fungi makes SIGS an exciting prospect for commercial powdery mildew control.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Seismic Elastic Double-Beam Characterization of Faults and Fractures for CO₂ Storage Site Selection

Site characterization for underground injection and storage of gigatonne-scale CO₂ requires reliable and cost-effective methods to detect and characterize faults and fractures and to assess their stress state and fault activation potential. This is critical, as wastewater injection and disposal have been shown to activate faults and induce earthquakes, and CO₂ leakage remains a key concern for long-term storage. In this project, we developed seismic methods to detect and characterize large-scale sedimentary and crystalline basement faults and associated small-scale fractures below conventional seismic imaging resolution using multicomponent (9C) surface seismic data. Machine learning was used to automatically interpret large-scale faults, providing key information for estimating the maximum magnitude of potential induced earthquakes. High-fidelity imaging was achieved by exploiting redundancy across multiple elastic wave modes, where independent images from different modes and frequencies cross-validate each other. We also used our nonlinear signal comparison (NLSC) method for ground roll removal, improving data quality in complex near-surface conditions. The methods were validated using field data acquired in central Montana. Results show that basement faults extend into the sedimentary section and that small-scale fractures are widespread above the basement. The inferred stress orientation is consistent with regional stress data, and the estimated maximum induced earthquake magnitude is small (Mw ~2.3). The developed workflow provides a practical approach for fault and fracture characterization and for assessing induced seismicity and leakage risk. It is directly applicable to CO₂ storage site selection and to other subsurface systems.

02 PETROLEUM↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nebular Models of Sub-Chandrasekhar Mass Type Ia Supernovae: Clues to the Origin of Ca-rich Transients

In this work we use non-local thermal equilibrium radiative transport modeling to examine observational signatures of sub-Chandrasekhar mass double detonation explosions in the nebular phase. Results range from spectra that look like typical and subluminous Type Ia supernovae (SNe) for higher mass progenitors to spectra that look like Ca-rich transients for lower mass progenitors. This ignition mechanism produces an inherent relationship between emission features and the progenitor mass as the ratio of the nebular [Ca II ]/[Fe III ] emission lines increases with decreasing white dwarf mass. Examining the [Ca II ]/[Fe III ] nebular line ratio in a sample of observed SNe we find further evidence for the two distinct classes of SNe Ia identified in Polin et al. by their relationship between Si ii velocity and B-band magnitude, both at time of peak brightness. This suggests that SNe Ia arise from more than one progenitor channel, and provides an empirical method for classifying events based on their physical origin. Furthermore, we provide insight to the mysterious origin of Ca-rich transients. Low-mass double detonation models with only a small mass fraction of Ca (1%) produce nebular spectra that cool primarily through forbidden [Ca II ] emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Developing new analysis tools for near surface radio-based neutrino detectors

The ARIANNA experiment is an Askaryan radio detector designed to measure high-energy neutrino induced cascades within the Antarctic ice. Ultra-high-energy neutrinos above 10 16 eV have an extremely low flux, so experimental data captured at trigger level need to be classified correctly to retain as much neutrino signal as possible. We first describe two new physics-based neutrino selection methods, or "cuts", (the updown and dipole cut) that extend the previously published analysis to a specialized ARIANNA station with 8 antenna channels, which is double the number used in the prior analysis. For a standard trigger with a threshold signal to noise ratio at 4.4, the new cuts produce a neutrino efficiency of > 95% per station-year of operation, while rejecting 99.93% of the background (corresponding to 53 remaining experimental background events). When the new cuts are combined with a previously developed cut using neutrino waveform templates, all background is removed at no change of efficiency. In addition, the neutrino efficiency is extrapolated to 1,000 station-years of operation, obtaining 91%. This work then introduces a new selection method (the deep learning cut) to augment the identification of neutrino events by using deep learning methods and compares the efficiency to the physics-based analysis. The deep learning cut gives 99% signal efficiency per station-year of operation while rejecting 99.997% of the background (corresponding to 2 remaining experimental background events), which are subsequently removed by the waveform template cut at no significant change in efficiency. Here the results of the deep learning cut were verified using measured cosmic rays which shows that the simulations do not introduce artifacts with respect to experimental data. The paper demonstrates that the background rejection and signal efficiency of near surface antennas meets the requirements of a large scale future array, as considered in baseline design of the radio component of IceCube-Gen2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N 2 , H 2 O, and C 2 H 4 , and benchmark systems to illustrate the performance of the combined framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Demystifying the Diffuse Vibrational Spectrum of Aqueous Protons Through Cold Cluster Spectroscopy

The ease with which the pH is routinely determined for aqueous solutions masks the fact that the cationic product of Arrhenius acid dissolution, the hydrated proton, or H + (aq), is a remarkably complex species. Here, we review how results obtained over the past 30 years in the study of H + ·(H 2 O) n cluster ions isolated in the gas phase shed light on the chemical nature of H + (aq). This effort has also revealed molecular-level aspects of the Grotthuss relay mechanism for positive-charge translocation in water. Recently developed methods involving cryogenic cooling in radiofrequency ion traps and the application of two-color, infrared–infrared (IR–IR) double-resonance spectroscopy have established a clear picture of how local hydrogen-bond topology drives the diverse spectral signatures of the excess proton. This information now enables a new generation of cluster studies designed to unravel the microscopic mechanics underlying the ultrafast relaxation dynamics displayed by H + (aq).

Chemistry↗
DOE OSTI2022

Quasar UV Luminosity Function at 3.5 < z < 5.0 from SDSS Deep Imaging Data

We present a well-designed sample of more than 1000 type 1 quasars at 3.5 < z < 5 and derive UV quasar luminosity functions (QLFs) in this redshift range. These quasars were selected using the Sloan Digital Sky Survey (SDSS) imaging data in the Stripe 82 and overlap regions with repeat imaging observations that are about 1 mag fainter than the SDSS single-epoch data. The follow-up spectroscopic observations were conducted by the SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS) as one of the BOSS ancillary programs. Reaching i ~ 21.5 mag, our sample bridges previous samples from brighter and deeper surveys. We use a 1/V a method to derive binned QLFs at 3.6 < z < 4.0, 4.0 < z < 4.5, and 4.5 < z < 4.9 and then use a double power-law model to parameterize the QLFs. We also combine our data with literature QLFs to better constrain the QLFs across a much wider luminosity baseline. The faint- and bright-end slopes of the QLFs in this redshift range are around –1.7 and –3.7, respectively, with uncertainties from 0.2 to 0.3 to >0.5. The evolution of the QLFs from z ~ 5 to 3.5 can be described by a pure density evolution model (∝10 kz ) with a parameter k similar to that at 5 < z < 7, suggesting a nearly uniform evolution of the quasar density at z = 3.5–7.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Passive and no-loss weather cap for protection of wind induced downdraft in sensitive exhaust systems

The invention provides a device for removing heat from a building, the device having: a first tubular member defining a first cavity; a second tubular member defining a second cavity, whereby said second tubular member resides within the first cavity and is coaxial to the first tubular member; and a double conic body coaxially residing in the first cavity and coaxially positioned with the second tubular member.Also provided is a method for removing heat from a building, the method having the steps of: directing heat-containing exhaust emanating from a flue, defining a first diameter, to a passageway received by the flue, whereby the passageway defines a longitudinal axis and a periphery circumscribing the axis; forming the directed exhaust into a slipstream, wherein the slipstream generally travels along the longitudinal axis; and routing precipitation entering the passageway to the periphery.

Lisowski, Darius D.↗
DOE OSTI2020

Toward Engineering of Solution Microenvironments for the CO 2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory

Engineering the electrolyte microenvironment represents an attractive route to tuning the selectivity of electrocatalytic reactions beyond catalyst composition and morphology. However, harnessing the full potential of this approach requires understanding the interplay between voltage, electrolyte composition, and adsorbate binding within the electrical double layer, which is absent from the usual theoretical approaches. In this study, we apply a recently developed density functional theory (DFT)–continuum approach based on the effective screening medium method and reference interaction site model (ESM–RISM) to explore electrolyte effects with an enhanced description of the electrochemical interface. Furthermore, applying this method to the binding of CO adsorbates in potassium-containing electrolytes on copper, a problem of direct relevance to CO 2 electroreduction to value-added products, we show that the interdependence of voltage and pH leads to an unexpected change in adsorption site preference on Cu(001) terraces. Our findings highlight the often-overlooked importance of the electrical double-layer structure for predicting catalyst operation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Mode I tensile fracture behavior of adhesively-bonded metal–metal, metal–CFRP, and CFRP–CFRP bi-material combinations analyzed by size effect method

Understanding the adhesive and interfacial fracture is important for developing and achieving better adhesive jointing in bi-materials, the location which becomes less vulnerable in engineered structure components. Still, to characterize the fracturing behavior of various adhesively-bonded materials, it was shown in this work that the Mode I fracture energies estimated from conventional methods (e.g., work-of-fracture, (modified) compliance calibration method, (modified) beam theory, etc.) can be strongly affected by adherent thickness, adhesive bond length, and material type. Consequently, this hindered the proper understanding of fracturing in adhesive jointing of bi-materials since the estimated fracture energies can exhibit unreasonable difference among various material combinations, thus leading to the confusion in the literature due to the unfair comparison on these non-objective results estimated by leveraging conventional methods on the specimens with different geometries. This work compared size effect method with conventional methods on the calculation of the Mode I fracture energies of metal-metal, metal-CFRP, and CFRP-CFRP material combinations via Double Cantilever Beam (DCB) tests. The results showed that the estimated fracture energies of various material combinations are not dependent on the specimen geometries. This aspect allowed the fair comparison particularly on the interfacial fracturing between metal/adhesive and CFRP/adhesive, and the difference was further explained and correlated with the damage morphology on the material surface after failure identified through three-dimensional profilometer.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Description of reaction and vibrational energetics of CO 2 –NH 3 interaction using quantum computing algorithms

CO 2 capture is critical to solving global warming. Amine-based solvents are extensively used to chemically absorb CO 2 . Thus, it is crucial to study the chemical absorption of CO 2 by amine-based solvents to better understand and optimize CO 2 capture processes. Here, we use quantum computing algorithms to quantify molecular vibrational energies and reaction pathways between CO 2 and a simplified amine-based solvent model—NH 3 . Molecular vibrational properties are important to understanding kinetics of reactions. However, the molecule size correlates with the strength of anharmonicity effect on vibrational properties, which can be challenging to address using classical computing. Quantum computing can help enhance molecular vibrational calculations by including anharmonicity. We implement a variational quantum eigensolver (VQE) algorithm in a quantum simulator to calculate ground state vibrational energies of reactants and products of the CO 2 and NH 3 reaction. The VQE calculations yield ground vibrational energies of CO 2 and NH 3 with similar accuracy to classical computing. In the presence of hardware noise, Compact Heuristic for Chemistry (CHC) ansatz with shallower circuit depth performs better than Unitary Vibrational Coupled Cluster. The “Zero Noise Extrapolation” error-mitigation approach in combination with CHC ansatz improves the vibrational calculation accuracy. Excited vibrational states are accessed with quantum equation of motion method for CO 2 and NH 3 . Using quantum Hartree–Fock (HF) embedding algorithm to calculate electronic energies, the corresponding reaction profile compares favorably with Coupled Cluster Singles and Doubles while being more accurate than HF. Our research showcases quantum computing applications in the study of CO 2 capture reactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Simulated annealing of reduced magnetohydrodynamic systems

Theory of simulated annealing (SA), a method for equilibrium and stability analyses for Hamiltonian systems, is reviewed. The SA explained in this review is based on a double bracket formulation that derives from Hamiltonian structure. In addition to general theoretical aspects, the explicit formulation as well as numerical applications are presented. Both finite and infinite degree-of-freedom systems are treated, in particular, the heavy top, a toy model mimicking low-beta reduced magnetohydrodynamics (MHD) and low- and high-beta reduced MHD. Furthermore, the numerical results successfully demonstrate the usefulness of SA for equilibrium and stability analyses. At the same time, the results raise some future issues that are discussed in the paper.

Poisson Bracket↗
DOE OSTI2024

Comprehensive review of 2 β decay half-lives

Here, the double-beta (2 β )-decay is the rarest nuclear physics process, and its experimental half-lives (T 1/2 ) exceed the age of the Universe from nine to fourteen orders of magnitude. Double-beta decay was observed, and its half-life was measured in 14 parent nuclei using direct, radiochemical, and geochemical methods. The decay observables are analyzed using the Evaluated Nuclear Structure Data File (ENSDF) procedures, and the recommended T 1/2 were deduced. Using the calculated values of phase factors, the effective nuclear matrix elements were extracted and compared with available data. Thousands of theoretical and experimental works have been dedicated to these topics in the last 85 years, and we present two data sets of recommended values to encapsulate the results.

2β-decay↗