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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 OSTI2024

Adaptive Scalpel Scanning Probe Microscopy for Enhanced Volumetric Sensing in Tomographic Analysis

Controlling nanoscale tip‐induced material removal is crucial for achieving atomic‐level precision in tomographic sensing with atomic force microscopy (AFM). While advances have enabled volumetric probing of conductive features with nanometer accuracy in solid‐state devices, materials, and photovoltaics, limitations in spatial resolution and volumetric sensitivity persist. This work identifies and addresses in‐plane and vertical tip‐sample junction leakage as sources of parasitic contrast in tomographic AFM, hindering real‐space 3D reconstructions. Novel strategies are proposed to overcome these limitations. First, the contrast mechanisms analyzing nanosized conductive features are explored when confining current collection purely to in‐plane transport, thus allowing reconstruction with a reduction in the overestimation of the lateral dimensions. Furthermore, an adaptive tip‐sample biasing scheme is demonstrated for the mitigation of a class of artefacts induced by the high electric field inside the thin oxide when volumetrically reduced. This significantly enhances vertical sensitivity by approaching the intrinsic limits set by quantum tunneling processes, allowing detailed depth analysis in thin dielectrics. The effectiveness of these methods is showcased in tomographic reconstructions of conductive filaments in valence change memory, highlighting the potential for application in nanoelectronics devices and bulk materials and unlocking new limits for tomographic AFM.

36 MATERIALS SCIENCE↗
DOE OSTI2022

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Search for top squark pair production in pp collisions at $ \sqrt{s}=13 $ TeV using single lepton events

A search for top squark pair production in pp collisions at $ \sqrt{s}=13 $ TeV is performed using events with a single isolated electron or muon, jets, and a large transverse momentum imbalance. The results are based on data collected in 2016 with the CMS detector at the LHC, corresponding to an integrated luminosity of 35.9 fb$^{−1}$. No significant excess of events is observed above the expectation from standard model processes. Exclusion limits are set in the context of supersymmetric models of pair production of top squarks that decay either to a top quark and a neutralino or to a bottom quark and a chargino. Depending on the details of the model, we exclude top squarks with masses as high as 1120 GeV. Detailed information is also provided to facilitate theoretical interpretations in other scenarios of physics beyond the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Combinations of NIR, Raman spectroscopy and physicochemical measurements for improved monitoring of solvent extraction processes using hierarchical multivariate analysis models

The reliability of chemical processes can be greatly improved by implementing inline monitoring systems. Combining multivariate analysis with non-destructive sensors can enhance the process without interfering with the operation. Here, we present here hierarchical models using both principal component analysis and partial least square analysis developed for different chemical components representative of solvent extraction process streams. A training set of 380 samples and an external validation set of 95 samples were prepared and Near infrared and Raman spectral data as well as conductivity under variable temperature conditions were collected. The results from the models indicate that careful selection of the spectral range is important. By compressing the data through Principal Component Analysis (PCA), we lower the rank of the data set to its most dominant features while maintaining the key principal components to be used in the regression analysis. Within the studied data set, concentration of five chemical components were modeled; total nitrate (NO 3 - ), total acid (H + ), neodymium (Nd 3+ ), sodium (Na + ), and ionic strength (I.S.). The best overall model prediction for each of the species studied used a combined data set comprised of complementary techniques including NIR, Raman, and conductivity. Finally, our study shows that chemometric models are powerful but requires significant amount of carefully analyzed data to capture variations in the chemistry.

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

Data on Cu- and Ni-Si-Mn-rich solute clustering in a neutron irradiated austenitic stainless steel

The data presented in this article is supplementary to the research article “Phase instabilities in austenitic steels during particle bombardment at high and low dose rates” (Levine et al.). Needle-shaped samples were prepared with focused ion beam milling from a 304L stainless steel that was irradiated with fast neutrons (E 0.1 MeV) in the BOR-60 reactor at 318 °C to 47.5 dpa. Atom probe tomography (APT) experiments in voltage mode were then conducted on a Cameca LEAP 5000X HR. Atom position, range, and mass spectrum files after reconstruction with Cameca’s IVAS software are included. Cu- and Ni-Si-Mn-rich solute nanoclusters were identified and analyzed using the Open Source Characterization of APT Reconstructions (OSCAR) program. Python code for OSCAR, information on the program’s underlying algorithm, and sample output files are provided. A proximity histogram of a Ni-Si-Mn-rich cluster and a 1D density/solute concentration profile of a Cu-rich cluster are given to demonstrate OSCAR’s analytical functionalities. The provided APT dataset is valuable for benchmarking phase instabilities in neutron-irradiated austenitic stainless steels that occur at high doses. The OSCAR program can be reused to process other APT data sets where solute nanoclustering is of interest.

42 ENGINEERING↗
DOE OSTI2023

An empirical calibration of the serpentine-water oxygen isotope fractionation at T = 25–100°C

The ability to precisely constrain the physical–chemical conditions of serpentinization, such as temperature and fluid source, is limited by the accuracy of calibrations for oxygen isotope fractionation between serpentine and water – i.e., 1000 lnα( serpentine-water ) – which disagree by up to 20‰ when extrapolated to T<200°C. In this study, we present a new empirical calibration of 1000 lnα( serpentine-water ) aiming to improve applications of oxygen isotope geochemistry to very low-T serpentinization (T<100°C). We used the high-spatial resolution capabilities of Secondary Ion Mass Spectrometry (SIMS) to analyze oxygen isotope ratios in mineral pairs of calcite + serpentine, quartz + serpentine and talc + serpentine co-crystallized at scales≤50μm in six serpentinite samples from the Samail ophiolite (Oman). SIMS analysis shows that the mineral pairs are relatively homogenous in oxygen isotope ratios with variability in δ 18 O values ≤2‰ (2s). Clumped isotope thermometry and petrological constraints indicate crystallization temperatures from 25 to 100°C for the investigated samples. These independent constraints on temperature allowed us to derive 1000 lnα( serpentine-water ) by combining Δ 18 O( quartz-serpentine ), Δ 18 O( talc-serpentine ) and Δ 18 O( calcite-serpentine ) measured by SIMS in the investigated samples with Δ 18 O( quartz-water ), Δ 18 O( talc-water ) and Δ 18 O( calcite-water ) calibrations available in the literature. Our empirical calibration of 1000 lnα( serpentine-water ) = 1.04±0.20 (2SE) × 10 6 /T 2 (T in K), from T = 25 to 100°C, is within uncertainty of former high-temperature empirical calibrations extrapolated to T<100°C and matches experimental calibrations when extrapolated to T=250°C. In conclusion, the new serpentine-water calibration enables more accurate reconstructions of fluid-rock interactions occurring during low-temperature serpentinization processes in various tectonic settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Tensile properties, strain rate sensitivity, and activation volume of additively manufactured 316L stainless steels [Tensile properties of 316L stainless steels made by laser powder-bed-fusion additive manufacturing]

The tensile properties of additively manufactured (AM) metals and alloys are among the most important variables that impact the potential applications of these materials. Here we examine and report on the tensile properties of AM 316L stainless steels fabricated by the laser powder-bed-fusion (L-PBF) technique, via twelve sets of optimized laser processing parameters that produce materials with density >98.8 ± 0.10%. A heterogeneous microstructure is observed in all L-PBF samples, including microscopic features such as dislocations, cellular walls, elemental segregations, local misorientations, impurities, precipitates, and a large fraction of low-angle grain boundaries (2-10°, ~40–60%). The derived average grain size defined by high-angle grain boundaries (>10°) is ~30–50 μm. Tensile testing reveals a yield strength ranging from 552 to 635 MPa and a tensile-elongation-to-failure (TEF) of 0.09–0.42 for directly-printed samples, whereas these values are 592–690 MPa and 0.29–0.50 for samples machined from the as-built rectangular thin plates. In all samples, we observe a variation of tensile yield strength within ~15% but not the TEF, suggesting marginal microstructural changes despite a wide range of laser processing parameters. The large scatter of TEF in directly-printed samples originates from the sensitivity of thin gauge geometry (~2 mm 2 cross-section area) to the built-in flaws. We measured a substantially higher strain rate sensitivity (m~0.02–0.03) of L-PBF 316L compared to the coarse-grained counterparts (~0.006), together with a small activation volume of ~20–30b3 (where b is the Burgers vector of 316L). In conclusion, these deformation kinetics parameters suggest that the tensile plasticity of L-PBF 316L is controlled by a much finer microstructural length scale than the measured grain size, consistent with the high strength and juxtaposed nano- to macro-structures seen in these materials. Strategies to optimize the tensile properties of AM materials are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Search for the pair production of third-generation squarks with two-body decays to a bottom or charm quark and a neutralino in proton–proton collisions at $\sqrt{s}$ = 13 TeV

Results are presented from a search for the pair production of third-generation squarks in proton–proton collision events with two-body decays to bottom or charm quarks and a neutralino, which produces a significant imbalance in the transverse momentum. The search is performed using a sample of proton–proton collision data at s=13TeV recorded by the CMS experiment at the LHC, corresponding to an integrated luminosity of 35.9 fb−1 . No statistically significant excess of events is observed beyond the expected contribution from standard model processes. Exclusion limits are set in the context of simplified models of bottom or top squark pair production. Models with bottom squark masses up to 1220 GeV are excluded at 95% confidence level for light neutralinos, and models with top squark masses of 510 GeV are excluded assuming that the mass splitting between the top squark and the neutralino is small.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Functional Diversification of ER Stress Responses in Arabidopsis

The endoplasmic reticulum (ER) is responsible for the synthesis of one-third of the cellular proteome and is constantly challenged by physiological and environmental situations that can perturb its homeostasis and lead to the accumulation of misfolded secretory proteins, a condition referred to as ER stress. In response, the ER evokes a set of intracellular signaling processes, collectively known as the unfolded protein response (UPR), which are designed to restore biosynthetic capacity of the ER. As single-cell organisms evolved into multicellular life, the UPR complexity has increased to suit their growth and development. In this review, we discuss recent advances in the understanding of the UPR, emphasizing conserved UPR elements between plants and metazoans and highlighting unique plant-specific features.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Numerical Simulations in Support of a Long-Term Test of Gas Production From Hydrate Accumulations on the Alaska North Slope: Water Production and Associated Design and Management Issues

Here, we investigated numerical simulation strategies for a long-term test of depressurization-induced gas production from the B1 Sand of Unit B at the Hydrate-01 Stratigraphic Test Well. The main objective of this study was to estimate fluid production rates (with emphasis on water production) under a variety of conditions and production scenarios and contribute new insights to the design and management of the field test. In the first part of the study, we investigated the system response to a three-step depressurization process using two limiting sets of flow properties─the expected maximum and minimum intrinsic and effective permeabilities─for the very heterogeneous reservoir. In the second part, we investigated the effect of the production interval length and placement within the formation relative to the boundaries of the hydrate-bearing unit. The best performing well configuration was used in the third part of the study, which used the most representative subsurface flow properties to investigate the effect of the depressurization strategy on the production performance. The best overall performance (largest gas production with modest water production and a strong response at the observation wells) was obtained with a 10 m-long well situated 3 m below the top of the formation and a three-step depressurization scheme at 15-day intervals to a terminal bottomhole pressure of 2.8 MPa. The overall production performance was enhanced by a faster rate of depressurization. Estimated water production rates in all cases were limited and easily manageable. None of the tested well configurations or depressurization strategies significantly reduced water production without also severely reducing gas production. In all the investigated cases, 95% of the long-term fraction of produced water was replenished by inflows from the boundaries and could not be reduced. These substantial water inflows are an unavoidable feature of HU-B and cannot be easily mitigated by a hydraulic control.

02 PETROLEUM↗
DOE OSTI2026

Dramatic Slowdown of Bimolecular Reactions of Criegee Intermediates in Organic Aerosols

Although Criegee intermediates (CIs) play a central role in driving the transformation of organic molecules, their condensed-phase reaction kinetics remains poorly understood. While CIs undergo unimolecular decomposition to produce OH radicals, stabilized CIs participate in a host of other bimolecular reactions forming larger molecular weight products, including secondary ozonides (kSOZ), alkoxyalkyl hydroperoxides (kAlAHP), and acyloxyalkyl hydroperoxides (kAcAHP). Here, we demonstrate, using prior literature and new measurements of heterogeneous organic aerosol reactions using O3 or OH radicals, that these condensed-phase bimolecular reaction rate coefficients kSOZ (10-20 cm3·molecule-1·s-1), kAlAHP, and kAcAHP (10-19 cm3·molecule-1·s-1) are 7-10 orders of magnitude slower than analogous gas-phase reactions (∼ 10-10-10-13 cm3·molecule-1·s-1). This contrasts with current evidence that the rate coefficients for unimolecular steps in the condensed phase are similar in magnitude to those in the gas phase. Kinetic models using gas-phase-like bimolecular coefficients consistently overestimate the importance of bimolecular relative to unimolecular pathways while underpredicting the aerosol reactivity by up to 30-fold. The slowing of bimolecular reactivity in aerosols is likely due to solvation effects and the increased steric hindrance of larger molecular weight CIs and their scavengers in the condensed phase. These results challenge the conventional view that the high reactant density of an organic aerosol should favor bimolecular over unimolecular reactions, underscoring the need for more accurate CI condensed-phase rate constants for reliable modeling of oxidative processes across a diverse set of atmospheric and environmental systems.

Zeng, Meirong↗
DOE OSTI2018

Toward Automated Tools for Characterization of Molecular Porosity

The emerging advanced porous materials, e.g. extended framework materials and porous molecular materials, offer an unprecedented level of control of their structure and function. The enormous possibilities for tuning these materials by changing their building blocks mean that, in principle, optimally performing materials for a variety of applications can be systematically designed. However, the process of finding a set of optimal structures for a given application requires computational high-throughput tools to analyze and sieve through many candidate materials. In particular, in the case of porous molecular materials, the analysis and selection of a molecule is one of the key aspects as the structure of the molecule determines the structure of the resulting material, and very often the porosity of the molecule significantly contributes to the porous properties of the resulting material. In this work, we introduce definitions and algorithms to characterize porosity at the molecular level, along with a software implementation of these algorithms. We demonstrate applications of the software tool in the discovery and characterization of porous molecules among ca. 94 million molecules currently enlisted in the PubChem database.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Rifting Processes at a Continent‐Ocean Transition Rift Revealed by Fault Analysis: Example of Dabbahu‐Manda‐Hararo Rift (Ethiopia)

Abstract Analyses of fault attributes have contributed to unraveling fault growth processes in diverse tectonic settings. By integrating such analysis at the scale of a fault population, we propose to investigate the characteristics of a rift that has evolved up to a stage typical of a continent‐ocean transition. We address this problem by considering Dabbahu‐Manda‐Hararo (DMH) rift segment (Central Afar, Ethiopia), recognized for being in a late rifting stage. We quantify fault azimuth, length, and throw attributes for 668 normal faults. Along DMH rift, the mean fault density is 0.87 ± 0.7 km/km 2 and the median tectonic strain ranges from 1.8% to 3.1% assuming a fault dip of 60° and 45°, respectively. Maximum tectonic strain (>10%) is found where the rift azimuth changes. Along‐rift variations in fault azimuth, length, and scaling relationships suggest a different stage of rifting in the northern part of the rift. We show that this difference can be attributed to the influence of the Dabbahu volcano located at the northern tip of the rift, which captured the propagating Manda‐Hararo rift in the last ~100 kyr. The morpho‐tectonic analysis reveals numerous common features with slow‐spreading ridge segments, such as the Lucky Strike segment located along the Mid‐Atlantic ridge (segment length, spreading rate, associated magmatic system) but also with intermediate and fast ones (axial valley, fault throws, and diking). This study reveals that a rift at the continent‐ocean transition may be characterized by a transient and evolutionary behavior that shares features with oceanic ridges from slow‐ to fast‐spreading rates.

Dumont, S.↗
DOE OSTI2020

Illumination of Damage in Intact Rocks by Ultrasonic Transmission-Reflection and Digital Image Correlation

aboratory-scale experiments on intact rocks are critical to the development of physics-based fundamental understanding of various geophysical phenomena. In this work, the capability of ultrasonic wave transmission (T-mode) and reflection (R-mode) to monitor damage progression in uniaxially loaded prismatic intact rock specimens has been analyzed, as it is imperative to study the observations and document the capabilities of these techniques in a controlled environment. This study is novel in the sense that the R-mode linear ultrasonic testing (LUT) has been rarely employed in studying intact rock damage processes in a laboratory setting, with most of the studies utilizing a direct transmission (T-mode) approach or focusing on macroscopically fractured material. The two-dimensional digital image correlation (2-D DIC) full-field strain measurement approach was also used in-sync with the LUT monitoring to explicitly correlate the stress-induced damage in the specimens with the changes observed in the ultrasonic (T-mode and R-mode) signals. The results show that both the T-mode and R-mode LUT approaches are sensitive to detect the evolution of tensile and shear damage in the specimens, with the R-mode ultrasonic signals showing higher degree of sensitivity to the damage in the rocks, immediately following the initiation of damage in the rock volume.

58 GEOSCIENCES↗
DOE OSTI2021

Comparing Satellite- and Ground-Based Observations of Cloud Occurrence Over High Southern Latitudes

The 2B-CLDCLASS-LIDAR R05 (2BCL5) and the raDAR/liDAR (DARDAR) satellite retrievals of cloud occurrence are compared as a function of altitude and latitude. The largest disparities are observed at low altitudes over high southern latitudes. These data sets are cross referenced to ground-based measurements from the Atmospheric Radiation Measurement (ARM) West Antarctic Radiation Experiment (AWARE) campaign at McMurdo Station, Antarctica. Compared with AWARE observations, both 2BCL5 and DARDAR underestimate cloud occurrence below 1.5 km, with 2BCL5 and DARDAR distinguishing roughly one third of cloud occurrences observed by AWARE at 0.5 km. While DARDAR identifies greater cloud occurrences than 2BCL5 below 1.5 km, cloud occurrence values for the two data sets have similar differences relative to ground-based measurements. Therefore, the DARDAR retrievals of greater cloud occurrence at low altitudes are likely due to a larger quantity of false positives associated with radar ground clutter or attenuated lidar retrievals. DARDAR cloud occurrences match better with AWARE than 2BCL5 above 5 km. However, the likely underestimation of ground-based measurements at higher altitudes suggests DARDAR may underestimate high level cloud occurrence. Finally, both data sets indicate the presence of liquid containing clouds at temperatures within the homogeneous freezing regime, despite the fact that the ECMWF-AUX data set implemented in their processing clearly indicates temperatures below -38°C. Finally, using AWARE radiosonde (ECMWF-AUX) temperature data, we find that 2BCL5 detects 13.3% (13.8%) of mixed phase clouds below -38°C, while DARDAR detects 5.7% (6.6%) of mixed phase and 1.1% (1.3%) of liquid phase clouds below -38°C.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Genome-scale metabolic rewiring improves titers rates and yields of the non-native product indigoidine at scale

Abstract High titer, rate, yield (TRY), and scalability are challenging metrics to achieve due to trade-offs between carbon use for growth and production. To achieve these metrics, we take the minimal cut set (MCS) approach that predicts metabolic reactions for elimination to couple metabolite production strongly with growth. We compute MCS solution-sets for a non-native product indigoidine, a sustainable pigment, in Pseudomonas putida KT2440, an emerging industrial microbe. From the 63 solution-sets, our omics guided process identifies one experimentally feasible solution requiring 14 simultaneous reaction interventions. We implement a total of 14 genes knockdowns using multiplex-CRISPRi. MCS-based solution shifts production from stationary to exponential phase. We achieve 25.6 g/L, 0.22 g/l/h, and ~50% maximum theoretical yield (0.33 g indigoidine/g glucose). These phenotypes are maintained from batch to fed-batch mode, and across scales (100-ml shake flasks, 250-ml ambr®, and 2-L bioreactors).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Tailoring plasticity mechanisms in compositionally graded hierarchical steels fabricated using additive manufacturing

Abstract While there exists in nature abundant examples of materials with site-specific gradients in microstructures and properties, engineers and designers have traditionally used monolithic materials with discrete properties. Now, however, additive manufacturing (AM) offers the possibility of creating structures that mimic some aspects of nature. One example that has attracted attention in the recent years is the hierarchical structure in bamboo. The hierarchical architecture in bamboo is characterized by spatial gradients in properties and microstructures and is well suited to accommodate and survive complex stress states, severe mechanical forces, and large deformations. While AM has been used routinely to fabricate functionally graded materials, this study distinguishes itself by leveraging AM and physical metallurgy concepts to trigger cascading deformation in a single sample. Specifically, we have been successful in using AM to fabricate steel with unique spatial hierarchies in structure and property to emulate the structure and deformation mechanisms in natural materials. This study shows an improvement in the strength and ductility of the nature-inspired “hierarchical steel” compared with conventional cast stainless steels. In situ characterization proves that this improvement is due to the sequential activation of multiple deformation mechanisms namely twinning, transformation-induced plasticity, and dislocation-based plasticity. While significantly higher strengths can be achieved by refining the chemical and processing technique, this study sets the stage to achieve the paradigm of using AM to fabricate structures which emulate the flexibility in mechanical properties of natural materials and are able to adapt to in-service conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimal reference genes for RNA tissue analysis in small animal models of hemorrhagic fever viruses

Abstract Reverse-transcription quantitative polymerase chain reaction assays are frequently used to evaluate gene expression in animal model studies. Data analyses depend on normalization using a suitable reference gene (RG) to minimize effects of variation due to sample collection, sample processing, or experimental set-up. Here, we investigated the suitability of nine potential RGs in laboratory animals commonly used to study viral hemorrhagic fever infection. Using tissues (liver, spleen, gonad [ovary or testis], kidney, heart, lung, eye, brain, and blood) collected from naïve animals and those infected with Crimean–Congo hemorrhagic fever (mice), Nipah (hamsters), or Lassa (guinea pigs) viruses, optimal species-specific RGs were identified based on five web-based algorithms to assess RG stability. Notably, the Ppia RG demonstrated stability across all rodent tissues tested. Optimal RG pairs that include Ppia were determined for each rodent species ( Ppia and Gusb for mice; Ppia and Hrpt for hamsters; and Ppia and Gapdh for guinea pigs). These RG pair assays were multiplexed with viral targets to improve assay turnaround time and economize sample usage. Finally, a pan-rodent Ppia assay capable of detecting Ppia across multiple rodent species was developed and successfully used in ecological investigations of field-caught rodents, further supporting its pan-species utility.

Davies, Katherine A.↗