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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Pattern formation on free surfaces via plastic buckling and periodic folding

Spontaneous formation of surface patterns such as folds and creases is widely observed in engineered systems, such as thin films and machined surfaces, as well as in natural systems such as floral petals and leaves. A recognized route for their formation is via surface elastic instabilities. Here we demonstrate an alternate route for their formation —plastic buckling and folding—that occurs when ductile materials are subject to large-strain (>1) deformation. Using in situ imaging of simple-shear deformation of polypropylene, we delineate the mechanics underlying formation of folds and the resulting surface morphology. Here, the fold pattern shows a single wavelength that scales linearly with the size of the plastic zone. An analytical model predicts onset of the plastic buckling instability and characteristics of the folds. Besides obvious applications for controllably generating surface features over large areas, our results suggest a contributing mechanism for origin of surface roughness in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Two-stage formation-energy correction (NbZr, TaZr, VZr)

This bundle contains the scripts, the raw and corrected per-structure data, and the manuscript plots for the NbZr / TaZr / VZr BCC binary formation energies and the associated RMSDs. Why a two-stage correction is necessary: The "raw" formation energy of every relaxed VASP configuration is computed in the usual way, FE_raw(c) = E_alloy(c) - sum_i x_i * E_pure_i , where E_pure_i are the per-atom total energies of the pure-element reference structures (Nb, Ta, V, Zr in the same BCC supercell, with identical INCAR / KPOINTS / PAW choices). With perfectly consistent reference runs the raw FE should vanish at the two pure-element endpoints (x = 0 and x = 1) by construction. In practice this does not hold for two reasons that are present in our dataset: 1. Reference-energy inconsistency (composition-dependent bias). Even with identical input parameters, the pure-element runs (stored in `corrected_DFT_pure_element_runs/`) differ slightly from the values that would be implied by the alloy runs at near-pure compositions (a few meV/atom). This bias is approximately linear in concentration, because the residual error in E_pure_Nb (or E_pure_Ta / E_pure_V) propagates into FE_raw(c) as (1 - x) * dE_pure_1, and the corresponding error in E_pure_Zr propagates as x * dE_pure_2. Left uncorrected, this produces a non-physical "tilt" of FE_raw(x) and shifts the entire FE-vs-x cloud away from zero at the endpoints. 2. Endpoint anchoring against the audited true endpoints. The strict endpoint values (FE_x0_meVatom, FE_x1_meVatom in `corrected_fe_strict_endpoints_20260518/strict_endpoint_check_20260518.csv`) were re-derived from an independent cross-check of the pure-element runs. After stage 1 removes the linear bias, the near-pure compositions in the alloy dataset still extrapolate to values that differ slightly from these audited endpoints — because stage 1 is fit from a few near-end alloy bins, not from the audited pure-element references themselves. The README.txt file discusses how these issues are addressed by the two-stage correction, and describes folder layout, pipeline summary, and how to re-run.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Validation and Recalibration of the Solubility Models in Support of the Heater Test in Salt Formations

The US Department of Energy Office of Nuclear Energy is conducting a brine availability heater test to characterize the thermal, mechanical, hydrological and chemical response of salt at elevated temperatures. In the heater test, brines will be collected and analyzed for chemical compositions. In order to support the geochemical modeling of chemical evolutions of the brines during the heater test, we are recalibrating and validating the solubility models for the mineral constituents in salt formations up to 100°C, based on the solubility data in multiple component systems as well as simple systems from literature. In this work, we systematically compare the model-predicted values based on the various solubility models related to the constituents of salt formations, with the experimental data. As halite is the dominant constituent in salt formations, we first test the halite solubility model in the Na-Mg-Cl dominated brines. We find the existing halite solubility model systematically over-predict the solubility of halite. We recalibrate the halite model, which can reproduce halite solubilities in Na-Mg-Cl dominated brines well. As gypsum/anhydrite in salt formations controls the sulfate concentrations in associated brines, we test the gypsum solubility model in NaCl solutions up to 5.87 mol•kg –1 from 25 ° C to 50 ° C. The testing shows that the current gypsum solubility model reproduces the experimental data well when NaCl concentrations are less than 1 mol•kg –1 . However, at NaCl concentrations higher than 1, the model systematically overpredicts the solubility of gypsum. In the Na + —Cl – —SO 4 2– —CO 3 2– system, the validation tests up to 100 ° C demonstrate that the model excellently reproduces the experimental data for the solution compositions equilibrated with one single phase such as halite (NaCl) or thenardite (Na 2 SO 4 ), with deviations equal to, or less than, 1.5 %. The model is much less ideal in reproducing the compositions in equilibrium with the assemblages of halite + thenardite, and of halite + thermonatrite (Na 2 CO 3 •H 2 O), with deviations up to 31 %. The high deviations from the experimental data for the multiple assemblages in this system at elevated temperatures may be attributed to the facts that the database has the Pitzer interaction parameters for Cl – —CO 3 2– and SO 4 2– —CO 3 2– only at 25 ° C. Finally, in the Na + —Ca 2+ —SO 4 2– —HCO 3 – system, the validation tests also demonstrate that the model reproduces the equilibrium compositions for one single phase such as gypsum better than the assemblages of more than one phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

ENDF-6 Formats Manual - Data Formats and Procedures for the Evaluated Nuclear Data Files ENDF/B-VI, ENDF/B-VII and ENDF/B-VIII

This revision of “ENDF-6 Formats Manual” pertains to version 6 of the ENDF formats. The seventh and eighth versions of the ENDF/B library, namely ENDF/B-VII and ENDF/B VIII, use the ENDF-6 format. The manual is based on the previous version of the document, revised in June 2005, In some cases the older version from October 1991 was consulted in order to resolve some ambiguities and errors that were introduced when the reference document was translated from WordPerfect in Word format.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Resolved Molecular Gas and Star Formation Properties of the Strongly Lensed z = 2.26 Galaxy SDSS J0901+1814

We present ~1'' resolution (~2 kpc in the source plane) observations of the CO (1–0), CO (3–2), Hα, and [N II ] lines in the strongly lensed z = 2.26 star-forming galaxy SDSS J0901+1814. We use these observations to constrain the lensing potential of a foreground group of galaxies, and our source-plane reconstructions indicate that SDSS J0901+1814 is a nearly face-on (i ≈ 30°) massive disk with r 1/2 ≳ 4 kpc for its molecular gas. Using our new magnification factors (μ tot ≈ 30), we find that SDSS J0901+1814 has a star formation rate (SFR) of ${268}_{-61}^{+63}\,{M}_{\odot }\,{\mathrm{yr}}^{-1}$, ${M}_{\mathrm{gas}}=({1.6}_{-0.2}^{+0.3})\times {10}^{11}({\alpha }_{\mathrm{CO}}/4.6)\,{M}_{\odot }$, and ${M}_{\star }=({9.5}_{-2.8}^{+3.8})\times {10}^{10}\,{M}_{\odot }$, which places it on the star-forming galaxy "main sequence." We use our matched high angular resolution gas and SFR tracers (CO and Hα, respectively) to perform a spatially resolved (pixel-by-pixel) analysis of SDSS J0901+1814 in terms of the Schmidt–Kennicutt relation. After correcting for the large fraction of obscured star formation (${\mathrm{SFR}}_{{\rm{H}}\alpha }/{\mathrm{SFR}}_{\mathrm{TIR}}={0.054}_{-0.014}^{+0.015}$), we find that SDSS J0901+1814 is offset from "normal" star-forming galaxies to higher star formation efficiencies independent of assumptions for the CO-to-H 2 conversion factor. Our mean best-fit index for the Schmidt–Kennicutt relation for SDSS J0901+1814, evaluated with different CO lines and smoothing levels, is $\bar{n}=1.54\pm 0.13;$ however, the index may be affected by gravitational lensing, and we find $\bar{n}=1.24\pm 0.02$ when analyzing the source-plane reconstructions. While the Schmidt–Kennicutt index largely appears unaffected by which of the two CO transitions we use to trace the molecular gas, the source-plane reconstructions and dynamical modeling suggest that the CO (1–0) emission is more spatially extended than the CO (3–2) emission.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

Formation Flying In Highly Elliptical Orbits Initializing the Formation

In this paper several methods are examined for initializing formations in which all spacecraft start in a common elliptical orbit subsequent to separation from the launch vehicle. The tetrahedron formation used on missions such as the Magnetospheric Multiscale (MMS), Auroral Multiscale Midex (AMM), and Cluster is used as a test bed Such a formation provides full three degrees-of-freedom in the relative motion about the reference orbit and is germane to several missions. The type of maneuver strategy that can be employed depends on the specific initial conditions of each member of the formation. Single-impulse maneuvers based on a Gaussian variation-of-parameters (VOP) approach, while operationally simple and intuitively-based, work only in a limited sense for a special class of initial conditions. These 'tailored' initial conditions are characterized as having only a few of the Keplerian elements different from the reference orbit. Attempts to achieve more generic initial conditions exceed the capabilities of the single impulse VOP. For these cases, multiple-impulse implementations are always possible but are generally less intuitive than the single-impulse case. The four-impulse VOP formalism discussed by Schaub is examined but smaller delta-V costs are achieved in our test problem by optimizing a Lambert solution.

Mailhe, Laurie↗
NASA NTRS1984

Quantum chemical studies of a model for peptide bond formation. 3. Role of magnesium cation in formation of amide and water from ammonia and glycine

The SN2 reaction between glycine and ammonia molecules with magnesium cation Mg2+ as a catalyst has been studied as a model reaction for Mg(2+)-catalyzed peptide bond formation using the ab initio Hartree-Fock molecular orbital method. As in previous studies of the uncatalyzed and amine-catalyzed reactions between glycine and ammonia, two reaction mechanisms have been examined, i.e., a two-step and a concerted reaction. The stationary points of each reaction including intermediate and transition states have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of each reaction. Substantial decreases in free energies of activation were found for both reaction mechanisms in the Mg(2+)-catalyzed amide bond formation compared with those in the uncatalyzed and amine-catalyzed amide bond formation. The catalytic effect of the Mg2+ cation is to stabilize both the transition states and intermediate, and it is attributed to the neutralization of the developing negative charge on the electrophile and formation of a conformationally flexible nonplanar five-membered chelate ring structure.

Magnesium/chemistry↗
NASA NTRS2015

Effect of Sulfur Concentration and PH Conditions on Akaganeite Formation: Understanding Akaganeite Formation Conditions in Yellowknife Bay, Gale Crater, Mars

The Chemistry and Mineralogy Instrument (CHEMIN) on board the Mars Science Laboratory (MSL) Curiosity Rover identified minor amounts of akaganeite (beta-FeOOH) at Yellowknife Bay, Mars. There is also evidence for akaganeite at other localities on Mars from the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM). Akaganeite is an iron(III) hydroxide with a hollandite- like structure and Cl in its tunnels. Terrestrial akaganeite usually forms in Cl-rich environments under acidic, oxidizing conditions. Previous studies of akaganeite have revealed that akaganeite formation is affected by the presence of sulfate (hereafter denoted as S. The prediction of circumneutral pH coupled with the detection of S at Yellowknife Bay dictate that work is needed to determine how S and pH together affect akaganeite formation. The goal of this work is to study how changes in both S concentration and pH influence akaganeite precipitation. Akaganeite formation was investigated at S/Cl molar ratios of 0, 0.017, 0.083, 0.17 and 0.33 at pH 1.5, 2, and 4. Results are anticipated to provide combined S concentration and pH constraints on akaganeite formation in Yellowknife Bay and elsewhere on Mars. Knowledge of solution pH and S concentrations can be utilized in understanding microbial habitability potential on the Martian surface.

Fox, A.↗
NASA NTRS2020

Gully Formation at the Haughton Impact Structure (Arctic Canada) Through the Melting of Snow and Ground Ice, with Implications for Gully Formation on Mars

The formation of gullies on Mars has been the topic of active debate and scientific study since their first discovery by Malin and Edgett in 2000. Several mechanisms have been proposed to account for gully formation on Mars, from “dry” mass movement processes, release of water or brine from subsurface aquifers, and the melting of near-surface ground ice or snowpacks. In their global documentation of martian gullies, report that gullies are confined to ~27–83°S and ~28–72°N latitudes and span all longitudes. Gullies on Mars have been documented on impact crater walls and central uplifts, isolated massifs, and on canyon walls, with crater walls being the most common situation. In order to better understand gully formation on Mars, we have been conducting field studies in the Canadian High Arctic over the past several summers, most recently in summer 2018 and 2019 under the auspices of the Canadian Space Agency-funded Icy Mars Analogue Program. It is notable that the majority of previous studies in the Arctic and Antarctica, including our recent work on Devon Island, have focused on gullies formed on slopes generated by regular endogenic geological processes and in “regular” bedrock. How-ever, as noted above, meteorite impact craters are the most dominant setting for gullies on Mars. Impact craters provide an environment with diverse lithologies – including impact-generated and impact-modified rocks – and slope angle, and thus greatly variable hill slope processes could occur within a localized area. Here, we investigate the formation of gullies within the Haughton impact structure and compare them to gullies formed in unimpacted target rock in the nearby Thomas Lee Inlet

Osinski, G. R.↗
NASA NTRS2022

Hybrid simulations of a tangential discontinuity-driven foreshock bubble formation in comparison with a hot flow anomaly formation

Hot flow anomalies (HFAs) and foreshock bubbles (FBs) are significant foreshock transients that can accelerate particles and disturb the magnetosphere-ionosphere system. Yet, their early formation mechanisms are still not fully understood. To investigate the formation of tangential discontinuity (TD)-driven FBs and HFAs, we use 2-D local hybrid simulations where a reflected or an injected warm foreshock ion beam can interact with a TD whose half-thickness is comparable to the ion inertial scale. We show that the foreshock ions perform a partial gyration within, or across, the TD. Bulk motion differences between partially-gyrating foreshock ions and fluid-electrons lead to the generation of currents. As the trigger, these foreshock-driven currents change the magnetic field topology around the TD and force the frozen-in solar wind plasma to redistribute along with the field lines, shaping the foreshock transient. This confirms a recently proposed kinetic formation model. The extent of the magnetic field direction change across the TD within the foreshock ion gyromotion determines the current profile and thus the type of foreshock transient that forms. For a thin TD, the foreshock ions generate a current that is much stronger on the upstream side than the downstream side, forming an FB with one upstream compressional boundary. For the same foreshock ion gyroradius and magnetic shear, a thick TD yields comparable foreshock-driven currents on the upstream and downstream sides, forming an HFA with two compressional boundaries. Our study suggests that the TD thickness is one of the factors that determine the formation of FBs and HFAs

Andrew Vu↗
DOE OSTI2021

Oxygen Vacancies Enriched Bi Based Catalysts for Enhancing Electrocatalytic CO2 Reduction to Formate

The practical application of CO2 conversion through electrochemical reduction is still hindered by the lack of high performance and cost-effective catalysts. It is thus imperative to explore feasible strategies for scalable fabrication of catalysts for CO2 reduction to targeting products with high efficiency. Herein, for the first time, a hybrid of BiOx encapsulated in carbon thin layer is developed as high active electrocatalyst for CO2 conversion, which is synthesized by pyrolysis using Bi MOF as precursor and sacrificial template. The carbon layer overcoating BiOx catalyst exhibits superior performance for CO2 reduction to formate, achieving a maximum Faradaic efficiency of 89.3 % and a maximum current density of 37.8 mA cm-2. It is found that the as-prepared BiOx catalyst is enriched with oxygen vacancies stabilized by the encapsulating carbon layer. Both the carbon layer and oxygen vacancies improve the charge transfer of the catalyst, in favor of the high formate current density. The defects of oxygen vacancies play a vital role in CO2 adsorption and activation and thereby further enhancing the electrocatalytic ability for formate production.

oxygen vacancy, bismuth, carbon coating, CO2 elect↗
DOE OSTI2024

Mitigation and Diagnosis of Pin-Hole Formation in Polymer Electrolyte Membrane Fuel Cells

In this work, we implement a calendering technique to flatten stray fibers within the gas diffusion media, thereby mitigating pin-hole formation in the hot-pressed MEAs. We have investigated the influence of calendering on the long-term durability for several types of gas diffusion electrodes (GDEs) using a combined chemical and mechanical accelerated stress test (AST). The calendered MEAs demonstrate an average AST lifetime improvement of 77% relative to the as-fabricated MEAs.

AMR↗
DOE OSTI2023

Inferring the Energetics of CO 2 –Aniline Adduct Formation from Vibrational Spectroscopy

Control of atmospheric CO 2 is an important contemporary scientific and engineering challenge. Towards this goal, the reaction of CO 2 with amines to form carbamate bonds is an established method for CO 2 capture. However, controllable reversal of this reaction remains difficult and requires tuning the energetics of the carbamate bond. Through IR spectroscopy, we show that a characteristic frequency observed upon carbamate formation varies as a function of the substituent’s Hammett parameter for a family of para- substituted anilines. We present computational evidence that the vibrational frequency of the adducted CO 2 serves as a predictor of the energy of formation of the carbamate. Electron donating groups typically enhance the driving force of carbamate formation by transferring more charge to the adducted CO 2 and thus increasing the occupancy of the anti-bonding orbital in the carbon-oxygen bonds. Increased occupancy of the anti-bonding orbital within adducted CO 2 indicates a weaker bond, leading to a red shift in the characteristic carbamate frequency. As a result, our work serves the large field of CO 2 capture research where spectroscopic observables, such as IR frequencies, are more easily obtainable and can stand in as a descriptor of driving forces.

Amines↗
DOE OSTI2018

A Bottom-Up Formation Mechanism of Solid Electrolyte Interphase Revealed by Isotope-Assisted Time-of-Flight Secondary Ion Mass Spectrometry

Understanding the solid electrolyte interphase (SEI) formation mechanism is critically important for the performance and durability of lithium-ion batteries. However, the details of how SEI builds up into a nanometer-thick layer from molecular level reduction reactions on negative electrodes are missing. Here, isotope-assisted time-of-flight secondary ion mass spectrometry analyses were designed to answer this fundamental question. By investigating the isotope ratio profile in SEI during the initial SEI formation cycle, it is discovered that the topmost SEI near the electrolyte formed first and the SEI near the electrode formed later. Furthermore, this new “bottom-up” SEI growth mechanism was then correlated to the electrolyte one-electron and two-electron reduction reaction dynamics, which in turn explains the formation of the two-layered organic–inorganic SEI composite structure.

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

Understanding Pore Formation in ALD Alumina Overcoats

AlO X thin films deposited by atomic layer deposition (ALD) have previously been used to increase both stability and selectivity of supported palladium catalysts and are known to develop nanoscale porosity upon heating. Furthermore, understanding the factors that affect ALD thin film porosity would enable future design of layered catalytic structures with tunable nanoscale features on industrially relevant high surface area materials. In this study, porous and nonporous aluminum oxide supports with and without palladium nanoparticles were overcoated with thin films of 2 - 7 nm AlO X by ALD deposited at temperatures of 100 °C, 200 °C and 300 °C. Hydroxyl loss and changes in surface chemistry were observed upon heating the films, and changes in surface area and pore volume of the annealed films were correlated to AlO x deposition temperature and presence of Pd. Crystallization of the overcoat to γ-Al 2 O 3 is shown to occur separately from hydroxyl loss and pore formation. A mechanistic understanding of pore formation in AlO X ALD films is obtained by reference to studies of the structural transformations accompanying the formation of transition aluminas from hydroxide precursors. Additionally, a direct and tunable correlation is established between pore development and the overall hydroxyl content of AlO X ALD coatings.

36 MATERIALS SCIENCE↗