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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Field-scale fault reactivation experiments by fluid injection highlight aseismic leakage in caprock analogs: Implications for CO 2 sequestration

Observations on tens-of-meter scale experiments of fault activation by fluid injection conducted in shales allow exploring how aseismic and seismic events may jeopardize the integrity of a sealing caprock overlying a CO 2 sequestration reservoir. We contrast the behavior of shale faults with another set of experiments conducted in carbonates. Significant fluid leakage occurs along the initially low-permeability shale faults when rupture is activated. Most of the leakage pathway closes when fluid injection ceases and fluid pressure drops. Dilatant slip on the fault plane alone does not explain the observed leakage behavior, which is also caused by fault opening favored by the softness of the shale, and by the structure of the fault zone that prevents fluids from diffusing into the adjacent damage zone. Experiments show a large amount of aseismic deformation. Small-magnitude seismicity (M w < -2.5) is observed outside the pressurized leakage patch. Stress transferred from this aseismic deformation patch can build up to stress-criticality and favor seismicity. Thus, in terms of fault activation in caprocks, aseismic fault slip leading to increased permeability and a loss of seal integrity is of great concern.

58 GEOSCIENCES↗
DOE OSTI2021

COVID-19 dynamics across the US: A deep learning study of human mobility and social behavior

This paper presents a deep learning framework for epidemiology system identification from noisy and sparse observations with quantified uncertainty. The proposed approach employs an ensemble of deep neural networks to infer the time-dependent reproduction number of an infectious disease by formulating a tensor-based multi-step loss function that allows us to efficiently calibrate the model on multiple observed trajectories. The method is applied to a mobility and social behavior-based SEIR model of COVID-19 spread. The model is trained on Google and Unacast mobility data spanning a period of 66 days, and is able to yield accurate future forecasts of COVID-19 spread in 203 US counties within a time-window of 15 days. Interestingly, a sensitivity analysis that assesses the importance of different mobility and social behavior parameters reveals that attendance of close places, including workplaces, residential, and retail and recreational locations, has the largest impact on the effective reproduction number. Furthermore, the model enables us to rapidly probe and quantify the effects of government interventions, such as lock-down and re-opening strategies. Taken together, the proposed framework provides a robust workflow for data-driven epidemiology model discovery under uncertainty and produces probabilistic forecasts for the evolution of a pandemic that can judiciously provide information for policy and decision making. All codes and data accompanying this manuscript are available at https://github.com/PredictiveIntelligenceLab/DeepCOVID19.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Poly(oxymethylene) Ethers as a High Cetane, Low Sooting Biofuel Blendstock for Use in Medium to Heavy Duty Mixing Controlled Compression Ignition Engines

Compression ignition (CI) engines are currently the most common prime mover for medium and heavy duty vehicles; these engines contribute roughly a quarter of US greenhouse gas emissions from transportation, and even higher percentages of particulate and nitrogen oxide emissions. As a result, there have been significant efforts made to reduce these emissions, particularly through selection of low-emissions alternative fuels. Oxymethylene ethers (OMEs) are a class of molecule, typically structured R-O-(CH2O)n-R', which have been considered as a possible blendstock in CI fuels for the goal of soot reduction. Generally, past work has focused on methyl-terminated OMEs, CH3-O-(CH2O)n-CH3, which by virtue of containing no C--C bonds, produce negligible soot. These molecules show significant reductions in soot emission from engines when blended in moderate to high ratios with traditional diesels, however, they have been shown to have inferior physical properties and poor compatibility with some legacy systems. Recent theoretical work has shown that OMEs with non-methyl alkyl groups may have superior performance, albeit at the cost of increased soot formation. In this work, a variety of OMEs with terminating alkyl groups from methyl to butyl are considered for their suitability as CI fuels. The synthesis of these extended OMEs is studied, including formation of n=1 OMEs from common chemical sources, and extension of the chain length to heavier molecules, via reactions over acidic ion exchange resins. Following the synthesis, the properties of these OMEs are studied with respect to their engine applicability. It is found that heavier (propyl- and butyl-terminated) OMEs have superior properties for diesel compatibility, particularly in reactivity, volatility, and water solubility. Extended-alkyl OMEs are found to have higher soot production than methyl-terminated OMEs, but remain superior to diesel soot production on a per-unit-energy basis. A sample of a butyl-terminated OME mixture, n=2-4, is selected as the ideal OME blend for close compatibility with legacy diesel systems. This mixture is blended with certified diesel and tested for ASTM D975 compatibility, passing all required tests but lubricity; decreased heat of combustion is observed but not governed by the diesel standard. Fundamental combustion tests of various mid-weight OMEs are performed in a rapid compression machine, where it is shown that low-temperature chemistry causes a region of decreased dependence of ignition delay on temperature, consistent with methyl-terminated OME behavior. An isopropyl-terminated OME is observed to have low reactivity compared to other OMEs; this fuel is investigated via further rapid compression machine testing and CFR engine testing. It is found that this OME has strong negative-temperature-coefficient ignition behavior - a first for OMEs - and has reactivity lower than other OMEs, but insufficient for direct spark ignition engine testing.

09 BIOMASS FUELS↗
DOE OSTI2022

XMM-Newton and TESS observations of the highly variable polar V496 UMa

We studied the temporal and spectral behavior of V496 UMa from the optical to the X-ray regimes. Methods. We used archival XMM-Newton and TESS observations obtained in 2017 and 2019, respectively, to perform a spectral and timing analysis of the highly variable magnetic CV. Results. The light curves of the TESS and XMM-Newton satellites reveal a double-humped pattern modulated with the periodicity of 91.058467 ± 0.00001 min. V496 UMa displays a two-pole accretion geometry in the high accretion state. X-ray spectra from these regions are composed of thermal plasma radiation and soft blackbody components with almost identical temperatures and a total accretion rate of $\dot{M}$ = 1.4(8) × 10 -11 M ⊙ yr -1 . The X-ray centers of the humps show longitudinal shifts of -18° and 4°, and shifts around photometric phase zero of -172° and -186°, for the main hump and second hump, respectively. The long-term ZTF light curves reveal high and low accretions states. Low-state ZTF and SDSS photometric data are consistent with an 0.8 M ⊙ white dwarf at 10 000 K and a main-sequence donor star with a spectral type of M5.0 at a Gaia determined distance of 758 pc. Conclusions. V496 UMa is a very bright polar in X-rays when it is in the high state. Due to its unusual geometric structure, mass accretion onto the second accretion pole is interrupted occasionally. This discontinuous behavior does not follow a certain pattern in time and has been observed so far only in the high state. The X-ray light curves display clear evidence of an accretion stream at the photometric phase of φ = 0.81, which does not show up in optical light curves. An accurate period was derived using the combined TESS and XMM-Newton data, which differs by 3.8 σ from published results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-frequency electrical behavior in V 3 O 5 thin films

Vanadium oxides are known for their metal–insulator transition (MIT), with V 3 O 5 being notable for its transition temperature exceeding room temperature. At about 430 K, this material shows a change in crystal symmetry accompanied with one order of magnitude increase in its electrical conductivity and alterations in its optical properties. Although the property changes during the MIT in V 3 O 5 are less pronounced than those observed in VO 2 , its transition temperature is 90 K higher, making it appealing for applications requiring elevated temperatures. In this article, the high-frequency characteristics were determined in a V 3 O 5 two-terminal device in the range from 5 to 35 GHz. The S-parameters showed that the return loss at room temperature was close to −1.5 dB, and the isolation between ports was approximately −50 dB. At temperatures above the metal–insulator transition, the isolation decreased to around −40 dB at 35 GHz. For S11 and S22, similar behavior was observed at room temperature, with a notable change in the S-parameter phase of the device. This behavior suggests that V 3 O 5 may function well as a capacitor because the considerable change in phase could control the flow of electrical signals in devices. This property also may be used for matching purposes, especially considering its response to temperature changes. Additionally, conductivity calculation from S-parameters shows a decrease of approximately two orders of magnitude at 500 K and one order of magnitude at 300 K compared to DC values. These findings highlight V 3 O 5 potential for integration into radio frequency devices that demand consistent performance in high-temperature environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the Statistics of Elsasser Increments in Solar Wind and Magnetohydrodynamic Turbulence

In this Letter we investigate the dependency with scale of the empirical probability distribution functions (PDF) of Elsasser increments using large sets of WIND data (collected between 1995 and 2017) near 1 au. The empirical PDF are compared to the ones obtained from high-resolution numerical simulations of steadily driven, homogeneous reduced MHD turbulence on a 2048 3 rectangular mesh. A large statistical sample of Alfvénic increments is obtained by using conditional analysis based on the solar wind average properties. The PDF tails obtained from observations and numerical simulations are found to have exponential behavior in the inertial range, with an exponential decrement that satisfies power laws of the form α l ∝ l –μ , where l is the scale size, with μ between 0.17 and 0.25 for observations and 0.43 for simulations. PDF tails were extrapolated assuming their exponential behavior extends to arbitrarily large increments in order to determine structure function scaling laws at very high orders. Our results point to potentially universal scaling laws governing the PDF of Elsasser increments and to an alternative approach to investigate high-order statistics in solar wind observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Cholesterol modulates membrane elasticity via unified biophysical laws

Cholesterol and lipid unsaturation underlie a balance of opposing forces that features prominently in adaptive cell responses to diet and environmental cues. These competing factors have resulted in contradictory observations of membrane elasticity across different measurement scales, requiring chemical specificity to explain incompatible structural and elastic effects. Here, we demonstrate that – unlike macroscopic observations – lipid membranes exhibit a unified elastic behavior in the mesoscopic regime between molecular and macroscopic dimensions. Using nuclear spin techniques and computational analysis, we find that mesoscopic bending moduli follow a universal dependence on the lipid packing density regardless of cholesterol content, lipid unsaturation, or temperature. Our observations reveal that compositional complexity can be explained by simple biophysical laws that directly map membrane elasticity to molecular packing associated with biological function, curvature transformations, and protein interactions. The obtained scaling laws closely align with theoretical predictions based on conformational chain entropy and elastic stress fields. These findings provide unique insights into the membrane design rules optimized by nature and unlock predictive capabilities for guiding the functional performance of lipid-based materials in synthetic biology and real-world applications.

Kumarage, Teshani [Virginia Polytechnic Inst. and ↗
DOE OSTI2022

Confinement‐Driven Inverse Domain Scaling in Polycrystalline ErMnO 3

Abstract The research on topological phenomena in ferroelectric materials has revolutionized the way people understand polar order. Intriguing examples are polar skyrmions, vortex/anti‐vortex structures, and ferroelectric incommensurabilties, which promote emergent physical properties ranging from electric‐field‐controllable chirality to negative capacitance effects. Here, the impact of topologically protected vortices on the domain formation in improper ferroelectric ErMnO 3 polycrystals is studied, demonstrating inverted domain scaling behavior compared to classical ferroelectrics. It is observed that as the grain size increases, smaller domains are formed. Phase field simulations reveal that elastic strain fields drive the annihilation of vortex/anti‐vortex pairs within the grains and individual vortices at the grain boundaries. The inversion of the domain scaling behavior has far‐reaching implications, providing fundamentally new opportunities for topology‐based domain engineering and the tuning of the electromechanical and dielectric performance of ferroelectrics in general.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Gas Transport in the Insensitive High Explosive PBX 9502

Small-scale laboratory experiments were performed to analyze gas transport mechanics in PBX 9502, an insensitive high explosive (IHE) composition. Two independent investigations are reported here. First, gas permeametry and dynamic pycnometry techniques were used to measure the molecular flow (Knudsen) coefficient and the internally interconnected void fraction of pristine and thermally damaged samples in two uniaxial pressing orientations. The permeability of PBX 9502 was found to be unmeasurably low (of the same order of magnitude as PTFE) with gas transport being diffusion-dominated. Secondly, a pressure vessel experiment was developed to measure quasi-static and dynamic gas generation as the explosive was heated to self-ignition (cookoff). The gas generation results and the permeability/diffusivity findings provide evidence that PBX 9502 remains impermeable until seconds prior to self-ignition. At ignition, internal void-pressure drives macro-scale cracking and the sample becomes uniformly incorporated in the following deconsolidating deflagration. These results are discussed within the context of previous observations of pressure-dependent cookoff behavior of PBX 9502 and provide a more complete description of thermal damage evolution in this explosive composition.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Phase-field model of deformation twin-grain boundary interactions in hexagonal systems

Here, a phase-field model for describing dynamic interactions between deformation twins and grain boundaries in a hexagonal close packed (HCP) metal is established. It is applied to simulating the coupled evolution mechanisms of grains and twins in magnesium (Mg) by probing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries. We analyze the effect of the strain relaxation near a grain boundary, which is related to the geometric compatibility arising from the misorientation angle between adjoining grains. Phase-field simulations demonstrate that twin transmission across a grain boundary into a neighboring grain leads to grain boundary migration towards the neighboring grain with a reduced grain boundary width. The preferred nucleation site of new twin variant in the neighboring grain is related to the elastic interaction energy distribution. These predicted transmission behaviors agree well with existing experimental observations and molecular dynamics simulations. By analyzing set of systematic phase-field simulation results, we establish a rotation-angle-related twin variant selection rule for analyzing the transmission of $\{10\bar{1}2\}$ deformation twins across grain boundaries in Mg and its alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Implementation and experimental validation of nonlocal damage in a large-strain elasto-viscoplastic FFT-based framework for predicting ductile fracture in 3D polycrystalline materials

Ductile materials, such as metal alloys, can undergo substantial deformation before failure. Additionally, these materials are usually of polycrystalline composition and exhibit strongly anisotropic behavior at small length scales. Previously developed fast Fourier transform (FFT)-based models can model ductile fracture of isotropic materials or the elastic–plastic behavior of anisotropic polycrystalline materials; however, there remains a need to couple both capabilities. This work extends a large-strain FFT-based crystal plasticity model to simulate ductile fracture of polycrystalline materials. In this work, a triaxiality-based continuum damage mechanics (CDM) formulation is incorporated into a large-strain elasto-viscoplastic FFT (LS-EVPFFT) framework. The CDM formulation is augmented with an integral-based nonlocal regularization approach that correctly handles gas-phase material necessary to model unconstrained surfaces. To validate the damage-enabled LS-EVPFFT framework, mesoscale copper tensile coupons were machined using microwire electrical discharge machining and experimentally characterized using electron backscatter diffraction. In-situ optical digital image correlation was performed during uniaxial testing to provide a side-by-side comparison of the experimental and computational strain fields and stress–strain responses. The damage-enabled LS-EVPFFT framework can simulate the complete macroscopic stress–strain response of ductile polycrystals to failure. The model reproduces necking behavior that qualitatively agrees with experimental observations. By leveraging the relatively low computational cost of the damage-enabled LS-EVPFFT framework, the framework presented here allows the ductile fracture response of 3D polycrystalline materials to be tractably predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Segregation behavior and phase instability of Eurofer97 after neutron irradiation to 72 dpa

Here, a reduced activation ferritic/martensitic steel, Eurofer97, was neutron irradiated in the vicinity of 300 °C in the High Flux Isotope Reactor (HFIR) up to 72 dpa. Advanced analytical scanning transmission electron microscopy and conventional transmission electron microscopy were applied to investigate the radiation-induced segregation and phase instability behavior after neutron irradiation. Amorphization was observed in M 23 C 6 carbides. Cr-rich clusters were seen within the matrix, near the lath boundaries and close to the M 23 C 6 carbides. Cr enrichment and Fe depletion were detected at both prior austenite grain boundaries and lath boundaries, despite different segregation magnitude. In addition, the enrichment of Ni, the depletion of V, and tiny cavities (presumably helium bubbles) are also found at lath boundaries. This work interrogates the evolution of microstructures after neutron irradiation, which provides detailed understanding on the microstructural aspects controlling the mechanical integrity of Eurofer97 under high-dose neutron damage.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Oxide evolution on the SiC layer of TRISO particles during extended air oxidation

Tristructural isotropic (TRISO) fuel particles have been primarily developed for high-temperature gas-cooled nuclear reactors and can be subjected to oxidizing environments for extended periods in an off-normal accident scenario. Surrogate TRISO fuel particles were oxidized in air at 1,000 or 1,100 °C for up to 120 h. Here, the oxide scale morphology and thickness were studied via scanning electron microscopy, focused ion beam, and atomic force microscopy. TRISO particles oxidized at 1,100 °C exhibited a highly crystalline oxide scale, which led to significant cracking and irregularly shaped closed porosity, whereas those oxidized at 1,000 °C possessed a primarily amorphous oxide scale, which contained small, rounded internal pores and no larger defects. The observed phenomena deviated from the expected behavior based on models for oxide growth on flat-plate and fiber SiC. The oxidation kinetics of TRISO fuel particles in high-temperature air were investigated without mechanically deforming the surface and were analyzed with respect to oxide morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orientation dependence of the effect of short-range ordering on the plastic deformation of a medium entropy alloy

Multi-principal-element alloys (also known as medium and high entropy alloys) offer a much larger and richer design space than conventional alloys, providing opportunities for discovering new functionalities and their governing physics. Some of these alloys exhibit an outstanding combination of high strength and ductility, linked to the activation of various deformation modes triggered by low-energy stacking faults. However, a pressing question remains: Is the plasticity of medium- and high-entropy alloys governed only by stacking fault energy, or does atomic short-range order (SRO) play a role? Here, to answer this, we investigated how SRO affects the deformation in single-crystalline NiCoCr, with previous contradictory findings. First, we established unique experimental evidence for SRO formation in bulk single crystals using high-energy synchrotron transmission X-Ray Diffraction. By tuning the degree of SRO by aging at high temperatures, twinning density and strain-induced martensitic phase transformation can be significantly increased in the [110] and [111] orientations under tension, increasing the tensile ductility; yet, no increase was observed along the [001] orientation due to lack of TWinning-Induced Plasticity (TWIP) or TRansformation-Induced Plasticity (TRIP), indicating a strong crystallographic orientation dependence. Our first-principles thermodynamic calculations unequivocally show SRO exists and governs the observed microstructural evolution and deformation hardening behavior. Here we find direct proof that SRO triggers a simultaneous TWIP and TRIP in NiCoCr, a rare microstructural evolution path. Our findings establish that the interplay of SRO and plasticity could be exploited to alter deformation modes and yield unprecedented mechanical response in medium- and high-entropy alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The effects of mixture preburning on detonation wave propagation

Pressure gain combustion in the form of continuous detonations can provide a significant increase in the efficiency of a variety of propulsion and energy conversion devices. In this regard, rotating detonation engines (RDEs) that utilize an azimuthally-moving detonation wave in annular systems are increasingly seen as a viable approach to realizing pressure gain combustion. However, practical RDEs that employ non- premixed fuel and oxidizer injection need to minimize losses through a number of mechanisms, including turbulence-induced shock-front variations, incomplete fuel-air mixing, and premature deflagration. In this study, a canonical stratified detonation configuration is used to understand the impact of preburning on detonation efficiency. It was found that heat release ahead of the detonation wave leads to weaker shock fronts, delayed combustion of partially-oxidized fuel-air mixture, and non-compact heat release. Furthermore, large variations in wave speeds were observed, which is consistent with wave behavior in full-scale RDEs. Peak pressures in the compression region or near triple points were considerably lower than the theoretically-predicted values for ideal detonations. Analysis of the detonation structure indicates that this deflagration process is parasitic in nature, reducing the detonation efficiency but also leading to heat release far behind the wave that cannot directly strengthen the shock wave. As a result, this parasitic combustion leads to commensal combustion (heat release far downstream of the wave), indicating that it is the root cause of combustion efficiency losses.

42 ENGINEERING↗
DOE OSTI2022

Long-Lived Excited State in a Solubilized Graphene Nanoribbon

Graphene nanoribbons have excellent light-absorbing properties, but often exhibit short excited-state lifetimes that prevent their applications in photocatalysis. Here, we report a long-lived charge-transfer triplet excited state in a well solubilized, chlorinated graphene nanoribbon (Cl-GNR) with edges modified by bipyrimidine (bpm) moieties. The photophysical behavior of Cl-GNR was observed and characterized by steady-state UV-vis absorption and emission spectroscopy, transient absorption spectroscopy on the ps-ms timescale, and density functional theory (DFT) calculations. In this work, both the Cl-GNR and its monomeric subunit, chlorinated graphene quantum dot (Cl-GQD), were synthesized using bottom-up techniques to produce the H- analogs of the compounds followed by edge-chlorination to achieve soluble products. The absorption spectra of Cl-GQD and Cl-GNR appear in the UV-vis range with lowest-energy peaks at 375 and 600 nm, respectively. The excitons in Cl-GNR were found to exhibit charge-transfer character with the bpm edges serving as electron acceptors. DFT calculations indicate that the excitons are relatively localized, spreading over at most two monomeric units of the GNR. Transient absorption spectroscopy shows that singlet excited states of Cl-GQD and Cl-GNR undergo intersystem crossing with ~300 ps lifetime to form triplet states that last for 15.7 μs (Cl-GQD) and 106 μs (Cl-GNR). These properties, combined with the ability of the bpm sites to coordinate transition metals, make Cl-GNRs promising light-harvesting motifs for photocatalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗