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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Revealing Structural Evolution of Nickel Phosphide-Iron Oxide Core–Shell Nanocatalysts in Alkaline Medium for the Oxygen Evolution Reaction

Metal phosphide-containing materials have emerged as a potential candidate of non-precious metal-based catalysts for alkaline oxygen evolution reaction (OER). While it is known that metal phosphide undergoes structural evolution, considerable debate persists regarding the effects of dynamics on the surface activation and morphological stability of the catalysts. In this study, we synthesize NiP x -FeO x core-shell nanocatalysts with an amorphous NiP x core designed for enhanced OER activity. Using ex-situ X-ray absorption spectroscopy, we elucidate the local structural changes as a function of cyclic voltammetry cycles. Our studies suggest that the presence of corner-sharing octahedra in the FeO x shell improves structural rigidity through interlayer cross-linking, thereby inhibiting the diffusion of OH - /H 2 O. Thus, the FeO x shell preserves the amorphous NiP x core from rapid oxidation to Ni 3 (PO 4 ) 2 and Ni(OH) 2 . On the other hand, the incorporation of Ni from the core into the FeO x shell facilitates absorption of hydroxide ions for OER. As a result, the Ni/Fe(OH) x at the surface oxidizes to the active γ-(oxy)hydroxide phase under the applied potentials, promoting OER. This intriguing synergistic behavior holds significance as such synthetic route involving the FeO x shell can be extended to other systems, enabling manipulation of surface adsorption and diffusion of hydroxide ions. These findings also demonstrate that nanomaterials with core-shell morphology can be tuned to leverage the strength of each metallic component for improved electrochemical activities.

25 ENERGY STORAGE↗
DOE OSTI2020

The impact of long-range dispersal on gene surfing

Range expansions lead to distinctive patterns of genetic variation in populations, even in the absence of selection. These patterns and their genetic consequences have been well studied for populations advancing through successive short-ranged migration events. However, most populations harbor some degree of long-range dispersal, experiencing rare yet consequential migration events over arbitrarily long distances. Although dispersal is known to strongly affect spatial genetic structure during range expansions, the resulting patterns and their impact on neutral diversity remain poorly understood. Here, we systematically study the consequences of long-range dispersal on patterns of neutral variation during range expansion in a class of dispersal models which spans the extremes of local (effectively short-ranged) and global (effectively well-mixed) migration. We find that sufficiently long-ranged dispersal leaves behind a mosaic of monoallelic patches, whose number and size are highly sensitive to the distribution of dispersal distances. We develop a coarse-grained model which connects statistical features of these spatial patterns to the evolution of neutral diversity during the range expansion. We show that growth mechanisms that appear qualitatively similar can engender vastly different outcomes for diversity: Depending on the tail of the dispersal distance distribution, diversity can be either preserved (i.e., many variants survive) or lost (i.e., one variant dominates) at long times. Our results highlight the impact of spatial and migratory structure on genetic variation during processes as varied as range expansions, species invasions, epidemics, and the spread of beneficial mutations in established populations.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease

Creating small-molecule antivirals specific for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) proteins is crucial to battle coronavirus disease 2019 (COVID-19). SARS-CoV-2 main protease (Mpro) is an established drug target for the design of protease inhibitors. We performed a structure–activity relationship (SAR) study of noncovalent compounds that bind in the enzyme’s substrate-binding subsites S1 and S2, revealing structural, electronic, and electrostatic determinants of these sites. The study was guided by the X-ray/neutron structure of Mpro complexed with Mcule-5948770040 (compound 1), in which protonation states were directly visualized. Virtual reality-assisted structure analysis and small-molecule building were employed to generate analogues of 1. In vitro enzyme inhibition assays and room-temperature X-ray structures demonstrated the effect of chemical modifications on Mpro inhibition, showing that (1) maintaining correct geometry of an inhibitor’s P1 group is essential to preserve the hydrogen bond with the protonated His163; (2) a positively charged linker is preferred; and (3) subsite S2 prefers nonbulky modestly electronegative groups.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Flowthrough Pretreatment of Softwood under Water-only and Alkali Conditions

Flowthrough pretreatment provides valuable insight in the fundamentals of deconstruction of plant biomass. In this study, the potential softwood degradation pathways under water-only and alkali conditions were determined by elucidating the deconstructed biomass-derived products at 0-270 °C for 2-10 min at a flow rate of 25 mL/min with water-only or alkaline at initial pH of 8, 9, 11, and 12, respectively. Results indicated that the initial pH value was a convenient indicator along with the severity parameter to control biomass degradation through the non-oxidative (pH<9) and oxidative (pH=9) pathways. Up to 100 % of hemi-sugars, 90 % of cellulose, and 70 % of lignin were derived from softwood under non-oxidative conditions at severity parameter LogR0 around 5.5, respectively. On the contrary, at pH 12, the oxidative degradation resulted in pretreated hydrolysate rich in monomeric and oligomeric phenolic products as well as glycolic acid, acetic acid, and formic acid from carbohydrates. The two dimensional 1H-13C heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) analysis revealed that non-oxidative degradation at initial pH values lower than 9 mainly cleaved ß-O-4, all of the ß-ß, and ß-5/a-O-4 linkages, whereas substantial aromatic ring structures with limited ß-O-4 structures remaining at pH 12 through oxidative degradation.

Zhang, Libing↗
DOE OSTI2025

AUTOIGNITION DELAY TIMES FOR REFORMATE GAS MIXTURES FROM METHANE GAS ENGINES

Methane slip is a prominent issue in natural gas reciprocating engines that are used in transportation and marine applications. The incomplete combustion that results in methane slip can be resolved with the introduction of hydrogen within the combustion mixture to improve methane oxidation and further enable combustion within the engine crevices where methane has previously remained unreacted. Steam methane reforming (SMR) is a common method used to produce hydrogen and can be used to design an onboard device to reduce methane slip from reciprocating engines. The development of this reformer device requires the validation of high-fidelity chemical kinetic models at the low temperatures of the crevice volumes of these engines. In this work, auto-ignition data is obtained using a shock tube at lean (φ—0.714 or λ—1.4) and stoichiometric (φ, λ = 1) equivalence ratios spanning a temperature range of 1042–1234 K at the 80-bar operating pressure of the test engine. Blends of methane, hydrogen, and reformate products from the SMR reaction are shock-heated in synthetic air, with the ignition delay time measured using an OH* chemiluminescence detector at 310 nm and a CH* detector at 430 nm. The experimental results are compared to several state-of-the-art chemical kinetic mechanisms from the literature. In general, most of the mechanisms show very good agreement with experiments at higher temperatures, with simulation results showing little deviation from experiments at lower temperatures. A sensitivity analysis was conducted, and the results reveal that the reaction H2 + CH3O2 = H + CH3O2H has a very significant role in determining low-temperature ignition delay times (IDTs) of SMR mixtures. These findings provide valuable insights into the chemical kinetics governing methane reformate combustion and contribute to the optimization of onboard reformer designs aimed at mitigating methane slip in natural gas-fueled engines.

Fraze, Matthew↗
DOE OSTI2024

Candidate phases for SU(2) adjoint QCD$_4$ with two flavors from $\mathcal{N}=2$ supersymmetric Yang-Mills theory

We study four-dimensional adjoint QCD with gauge group SU(2) and two Weyl fermion flavors, which has an SU(2) R chiral symmetry. The infrared behavior of this theory is not firmly established. We explore candidate infrared phases by embedding adjoint QCD into N = 2 supersymmetric Yang-Mills theory deformed by a supersymmetry-breaking scalar mass M that preserves all global symmetries and 't Hooft anomalies. This includes 't Hooft anomalies that are only visible when the theory is placed on manifolds that do not admit a spin structure. The consistency of this procedure is guaranteed by a nonabelian spin-charge relation involving the SU(2) R symmetry that is familiar from topologically twisted N = 2 theories. Since every vacuum on the Coulomb branch of the N = 2 theory necessarily matches all 't Hooft anomalies, we can generate candidate phases for adjoint QCD by deforming the theories in these vacua while preserving all symmetries and 't Hooft anomalies. One such deformation is the supersymmetry-breaking scalar mass M itself, which can be reliably analyzed when M is small. In this regime it gives rise to an exotic Coulomb phase without chiral symmetry breaking. By contrast, the theory near the monopole and dyon points can be deformed to realize a candidate phase with monopole-induced confinement and chiral symmetry breaking. The low-energy theory consists of two copies of a CP 1 sigma model, which we analyze in detail. Certain topological couplings that are likely to be present in this CP 1 model turn the confining solitonic string of the model into a topological insulator. We also examine the behavior of various candidate phases under fermion mass deformations. We speculate on the possible large-M behavior of the deformed N = 2 theory and conjecture that the CP 1 phase eventually becomes dominant.

Córdova, Clay↗
DOE OSTI2024

In situ counter-diffusion crystallization and long-term crystal preservation in microfluidic fixed targets for serial crystallography

Compared with batch and vapor diffusion methods, counter diffusion can generate larger and higher-quality protein crystals yielding improved diffraction data and higher-resolution structures. Typically, counter-diffusion experiments are conducted in elongated chambers, such as glass capillaries, and the crystals are either directly measured in the capillary or extracted and mounted at the X-ray beamline. Despite the advantages of counter-diffusion protein crystallization, there are few fixed-target devices that utilize counter diffusion for crystallization. In this article, different designs of user-friendly counter-diffusion chambers are presented which can be used to grow large protein crystals in a 2D polymer microfluidic fixed-target chip. Methods for rapid chip fabrication using commercially available thin-film materials such as Mylar, propylene and Kapton are also detailed. Rules of thumb are provided to tune the nucleation and crystal growth to meet users' needs while minimizing sample consumption. These designs provide a reliable approach to forming large crystals and maintaining their hydration for weeks and even months. This allows ample time to grow, select and preserve the best crystal batches before X-ray beam time. Importantly, the fixed-target microfluidic chip has a low background scatter and can be directly used at beamlines without any crystal handling, enabling crystal quality to be preserved. The approach is demonstrated with serial diffraction of photoactive yellow protein, yielding 1.32 Å resolution at room temperature. Fabrication of this standard microfluidic chip with commercially available thin films greatly simplifies fabrication and provides enhanced stability under vacuum. These advances will further broaden microfluidic fixed-target utilization by crystallographers.

Liu, Zhongrui↗
DOE OSTI2025

Radiation‐Resistant Aluminum Alloy for Space Missions in the Extreme Environment of the Solar System

Future human exploration of the solar system demands advanced materials capable of withstanding extreme environments, particularly exposure to solar energetic particle radiation. Current material selection criteria for space applications prioritize a high strength-to-weight ratio, high corrosion resistance and manufacturability, favoring age-hardenable Al-based alloys. However, conventional precipitation-hardened Al alloys suffer from irradiation-assisted dissolution of strengthening phases at doses as low as 0.2 displacements-per-atom (dpa), undermining their performance. Furthermore, these alloys develop radiation-induced defects, such as dislocation loops and voids, even at low doses. This study presents a novel ultrafine-grained (UFG) Al-based alloy, designed using the crossover alloying concept and strengthened by T-phase precipitates, featuring a chemically-complex structure with 162 atoms in its unit cell composed of Mg 32 (Zn,Al) 49 . It is showed that T-phase precipitates have exceptional radiation tolerance up to 24 dpa. Owing to the nanoscale UFG structure, dislocation loops are suppressed, and voids are only observed beyond 75 dpa. Microtensile tests up to 20 dpa confirm the preservation of mechanical performance under irradiation. The results underline the potential of this alloy as a radiation-resistant, lightweight material for future space applications. Three key strategies enable this performance: (i) stabilization of a UFG microstructure, (ii) T-phase precipitation featuring a highly negative Gibbs free energy and chemically-complex giant unit cell, and (iii) precise process control to prevent grain growth during heat treatment and irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

NeRVI: Compressive neural representation of visualization images for communicating volume visualization results

We present NeRVI, a new deep-learning approach that compresses a large collection of visualization images generated from time-varying data for communicating volume visualization results. Based on an image-based implicit neural representation, our approach represents tens of thousands of high-resolution rendering images parametrized by different parameters via a hybrid model of multilayer perceptrons and convolutional neural networks. Here, our model predicts images and corresponding masks, and the masks are utilized for loss computation and network training to capture fine structural details and small components. In conjunction with model quantization and weight encoding, NeRVI yields highly compact compressive neural representations while preserving the image fidelity well. We demonstrate the effectiveness of NeRVI with isosurface rendering and direct volume rendering images generated from multiple data sets and compare NeRVI with other state-of-the-art deep learning-based (InSituNet, SIREN, NeRF, and NeRV) methods. Quantitative and qualitative results show that NeRVI provides an alternative solution that augments domain scientists' ability to manage, represent, and communicate scientific visualization output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗
DOE OSTI2022

A topological kagome magnet in high entropy form

AbstractTopological kagome magnets RMn 6 Sn 6 (R = rare earth element) attract numerous interests due to their non-trivial band topology and room-temperature magnetism. Here, we report a high entropy version of kagome magnet, (Gd 0.38 Tb 0.27 Dy 0.20 Ho 0.15 )Mn 6 Sn 6 . Such a high entropy material exhibits multiple spin reorientation transitions, which is not seen in all the related parent compounds and can be understood in terms of competing magnetic interactions enabled by high entropy. Furthermore, we also observed an intrinsic anomalous Hall effect, indicating that the high entropy phase preserves the non-trivial band topology. These results suggest that high entropy may provide a route to engineer the magnetic structure and expand the horizon of topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantification of Exciton Fine Structure Splitting in a Two-Dimensional Perovskite Compound

Applications of two-dimensional (2D) perovskites have significantly outpaced the understanding of many fundamental aspects of their photophysics. The optical response of 2D lead halide perovskites is dominated by strongly bound excitonic states. However, a comprehensive experimental verification of the exciton fine structure splitting and associated transition symmetries remains elusive. Here we employ low temperature magneto-optical spectroscopy to reveal the exciton fine structure of (PEA) 2 PbI 4 (here PEA is phenylethylammonium) single crystals. We observe two orthogonally polarized bright in-plane free exciton (FX) states, both accompanied by a manifold of phonon-dressed states that preserve the polarization of the corresponding FX state. Introducing a magnetic field perpendicular to the 2D plane, we resolve the lowest energy dark exciton state, which although theoretically predicted, has systematically escaped experimental observation (in Faraday configuration) until now. These results corroborate standard multiband, effective-mass theories for the exciton fine structure in 2D perovskites and provide valuable quantification of the fine structure splitting in (PEA) 2 PbI 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical and Structural Changes in Corn Stover After Ensiling: Influence on Bioconversion

Production of biofuels, bioproducts, and bioenergy requires a well-characterized, stable, and reasonably uniform biomass supply and well-established supply chains for shipping biomass from farm fields to biorefineries, while achieving year-round production targets. Preserving and stabilizing biomass feedstock during storage is a necessity for cost-effective and sustainable biofuel production. Ensiling is a common storage method used to preserve and even improve forage quality; however, the impact of ensiling on biomass physical and chemical properties that influence bioconversion processes has been variable. Our objective in this work was to determine the effects of ensiling on lignocellulosic feedstock physicochemical properties and how that influences bioconversion requirements. We observed statistically significant decreases (p < 0.05) in the content of two major structural carbohydrates (glucan and xylan) of 5 and 8%, respectively, between the ensiled and non-ensiled materials. We were unable to detect differences in sugar yields from structural carbohydrates after pretreatment and enzymatic hydrolysis of the ensiled materials compared to non-ensiled controls. Based on this work, we conclude that ensiling the corn stover did not change the bioconversion requirements compared to the control samples and incurred losses of structural carbohydrates. At the light microscopy level, ensiled corn stover exhibited little structural change or relocation of cell wall components as detected by immunocytochemistry. However, more subtle structural changes were revealed by electron microscopy, as ensiled cell walls exhibit ultrastructural characteristics such as wall delimitation intermediate between non-ensiled and dilute-acid-pretreated cell walls. These findings suggest that alternative methods of conversion, such as deacetylation and mechanical refining, could take advantage of lamellar defects and may be more effective than dilute acid or hot water pretreatment for biomass conversion of ensiled materials.

09 BIOMASS FUELS↗
DOE OSTI2021

Magmatic, hydrothermal and ore element transfer processes of the southeastern Archean Superior Province implied from electrical resistivity structure

Although magmatic- and metamorphic- derived fluids are widely recognized mineralizing agents, the role of crustal architecture in defining source and sink zones within the middle to lower crust and upper mantle of ancient orogens remains enigmatic. The globally largest and best-preserved Archean greenstone belts lie in the Superior Province, Canada. They provide an ideal location to investigate the influence of igneous construction and subsequent syn-deformational plutonism and metamorphism on the localization of metal-rich melts and fluids throughout the crustal column. Integration of three-dimensional magnetotelluric modelling and seismic reflection sections across the Abitibi subprovince reveals details of a 'whole-of-crust' magmatic and hydrothermal system. East-west low resistivity structures broadly underlie the surface traces of the major deformation zones that are host to significant gold endowment (>200 Moz), while mid-crustal cross trends suggest mineralized fluids flowed along 'pipes' within fault planes. Most low resistivity structures are inferred to represent domains containing interconnected zones of graphite and/or sulfide. Furthermore, these delineate relict mantle source/transit domains and crustal pathways enriched by the flow of magmas or metamorphic fluids genetically related to a late-stage pulse of ore-bearing magmatism, possibly as a result of slab break-off or delamination. Using the combined MT and seismic data, we develop a 3-D crustal-scale model which highlights how evolving orogenic architecture-controlled mass transfer and metallogenic processes developed.

58 GEOSCIENCES↗
DOE OSTI2020

Heterotic backgrounds via generalised geometry: moment maps and moduli

We describe the geometry of generic heterotic backgrounds preserving minimal supersymmetry in four dimensions using the language of generalised geometry. They are characterised by an SU(3) × Spin(6 + n) structure within O(6, 6 + n) x $\mathbb{R}$ + generalised geometry. Supersymmetry of the background is encoded in the existence of an involutive subbundle of the generalised tangent bundle and the vanishing of a moment map for the action of diffeomorphisms and gauge symmetries. We give both the superpotential and the Kähler potential for a generic background, showing that the latter defines a natural Hitchin functional for heterotic geometries. Intriguingly, this formulation suggests new connections to geometric invariant theory and an extended notion of stability. Finally we show that the analysis of infinitesimal deformations of these geometric structures naturally reproduces the known cohomologies that count the massless moduli of supersymmetric heterotic backgrounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Tuning hydrogenation chemistry of Pd-based heterogeneous catalysts by introducing homogeneous-like ligands

Abstract Noble metals have been extensively employed in a variety of hydrotreating catalyst systems for their featured functionality of hydrogen activation but may also bring side reactions such as undesired deep hydrogenation. It is crucial to develop a viable approach to selectively inhibit side reactions while preserving beneficial functionalities. Herein, we present modifying Pd with alkenyl-type ligands that forms homogeneous-like Pd-alkene metallacycle structure on the heterogeneous Pd catalyst to achieve the selective hydrogenolysis and hydrogenation. Particularly, a doped alkenyl-type carbon ligand on Pd-Fe catalyst is demonstrated to donate electrons to Pd, creating an electron-rich environment that elongates the distance and weakens the electronic interaction between Pd and unsaturated C of the reactants/products to control the hydrogenation chemistry. Moreover, high H 2 activation capability is maintained over Pd and the activated H is transferred to Fe to facilitate C-O bond cleavage or directly participate in the reaction on Pd. The modified Pd-Fe catalyst displays comparable C-O bond cleavage rate but much higher selectivity (>90%) than the bare Pd-Fe (<50%) in hydrotreating of diphenyl ether (DPE, modelling the strongest C-O linkage in lignin) and enhanced ethene selectivity (>90%) in acetylene hydrogenation. This work sheds light on the controlled synthesis of selective hydrotreating catalysts via mimicking homogeneous analogues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A hidden cysteine in Fis1 targeted to prevent excessive mitochondrial fission and dysfunction under oxidative stress

Fis1-mediated mitochondrial localization of Drp1 and excessive mitochondrial fission occur in human pathologies associated with oxidative stress. However, it is not known how Fis1 detects oxidative stress and what structural changes in Fis1 enable mitochondrial recruitment of Drp1. We find that conformational change involving α1 helix in Fis1 exposes its only cysteine, Cys41. In the presence of oxidative stress, the exposed Cys41 in activated Fis1 forms a disulfide bridge and the Fis1 covalent homodimers cause increased mitochondrial fission through increased Drp1 recruitment to mitochondria. Our discovery of a small molecule, SP11, that binds only to activated Fis1 by engaging Cys41, and data from genetically engineered cell lines lacking Cys41 strongly suggest a role of Fis1 homodimerization in Drp1 recruitment to mitochondria and excessive mitochondrial fission. The structure of activated Fis1-SP11 complex further confirms these insights related to Cys41 being the sensor for oxidative stress. Importantly, SP11 preserves mitochondrial integrity and function in cells during oxidative stress and thus may serve as a candidate molecule for the development of treatment for diseases with underlying Fis1-mediated mitochondrial fragmentation and dysfunction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

In-plane Wilson loop for measurement of quantized non-Abelian Berry flux

Band topology of anomalous quantum Hall insulators can be precisely addressed by computing the Chern numbers of constituent nondegenerate bands, describing the presence of quantized, Abelian Berry flux through the two-dimensional Brillouin zone. Can Berry flux be captured for the SU (2) Berry connection of two -fold degenerate bands in spinful materials preserving space -inversion ($\mathscr{P}$) and time -reversal ($\mathscr{T}$) symmetries without detailed knowledge of underlying basis? We address this question by investigating the correspondence between a non -Abelian generalization of Stokes' theorem and the manifestly gauge -invariant eigenvalues of Wilson loops computed along in -plane contours which preserve the underlying crystalline symmetry. The importance of this correspondence is elucidated by performing natural number resolved classification of ab initio band structures of three-dimensional, Dirac materials. Further, our work underscores how identification of quantized Berry flux, both Abelian and non -Abelian, offers a unified framework for addressing first -order and higher -order topology of insulators and semimetals.

74 ATOMIC AND MOLECULAR PHYSICS↗