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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

THRSTER: A THRee-STream Ejector Ramjet Analysis and Design Tool

An engineering tool for analyzing ejectors in rocket based combined cycle (RBCC) engines has been developed. A key technology for multi-cycle RBCC propulsion systems is the ejector which functions as the compression stage of the ejector ramjet cycle. The THRee STream Ejector Ramjet analysis tool was developed to analyze the complex aerothermodynamic and combustion processes that occur in this device. The formulated model consists of three quasi-one-dimensional streams, one each for the ejector primary flow, the secondary flow, and the mixed region. The model space marches through the mixer, combustor, and nozzle to evaluate the solution along the engine. In its present form, the model is intended for an analysis mode in which the diffusion rates of the primary and secondary into the mixed stream are stipulated. The model offers the ability to analyze the highly two-dimensional ejector flowfield while still benefits from the simplicity and speed of an engineering tool. To validate the developed code, wall static pressure measurements from the Penn-State and NASA-ART RBCC experiments were used to compare with the results generated by the code. The calculated solutions were generally found to have satisfactory agreement with the pressure measurements along the engines, although further modeling effort may be required when a strong shock train is formed at the rocket exhaust. The range of parameters in which the code would generate valid results are presented and discussed.

Chue, R. S.↗
DOE OSTI2025

Capturing Ring Opening in Photoexcited Enolic Acetylacetone upon Hydrogen Bond Dissociation by Ultrafast Electron Diffraction

Photoinduced biological and chemical reactions are often based on key structural transformations of a molecule driven across multiple electronic states. Acetylacetone (AcAc) is a prototypical system for complex chemical pathways involving several conical intersections (CI) and singlet–triplet intersystem crossings (ISC) characterized by distinct geometries. In the gas phase, AcAc is predominantly in a planar ring-like enolic form stabilized by a strong intramolecular O–H···O hydrogen bond. Following excitation into the S 2 (ππ*) state at 266 nm, acetylacetone undergoes rapid internal conversion followed by intersystem crossing. Such relaxation pathways are associated with structural changes including ring opening, deplanarization, and bond elongation. In this work, ultrafast electron diffraction (UED) at the SLAC MeV-UED setup is employed as a direct structural probe with a time resolution of 160 fs. Together with trajectory surface hopping simulations, analysis of the UED data provides a new perspective on the early time nuclear dynamics in acetylacetone. Specifically, AcAc is observed to undergo ring opening, deplanarization, and bond elongation all within the first 700 fs after photoexcitation. The monitored dynamics is associated mainly with the nuclear motion on the S 1 potential energy surface, formed after very rapid transfer from S 2 to S 1 , allowing AcAc to reach the conical intersection to intersystem crossing. Such time scales of nuclear motion are contrasted with the time scales of electronic transitions in AcAc that were previously characterized with spectroscopic methods, specifically internal conversion (<100 fs) and intersystem crossing (∼1.5 ps).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2023

The Role of Magnetic Shear in Reconnection-driven Flare Energy Release

Using observations from the Solar Dynamics Observatory's Atmosphere Imaging Assembly and the Ramaty High Energy Solar Spectroscopic Imager, we present novel measurements of the shear of post-reconnection flare loops (PRFLs) in SOL20141218T21:40 and study its evolution with respect to magnetic reconnection and flare emission. Two quasi-parallel ribbons form adjacent to the magnetic polarity inversion line (PIL), spreading in time first parallel to the PIL and then mostly in a perpendicular direction. We measure the magnetic reconnection rate from the ribbon evolution, and also the shear angle of a large number of PRFLs observed in extreme ultraviolet passbands (≲1 MK). For the first time, the shear angle measurements are conducted using several complementary techniques allowing for cross validation of the results. In this flare, the total reconnection rate is much enhanced before a sharp increase in the hard X-ray emission, and the median shear decreases from 60°–70° to 20°, on a timescale of 10 minutes. We find a correlation between the shear-modulated total reconnection rate and the nonthermal electron flux. These results confirm the strong-to-weak shear evolution suggested in previous observational studies and reproduced in numerical models, and also confirm that, in this flare, reconnection is not an efficient producer of energetic nonthermal electrons during the first 10 minutes when the strongly sheared PRFLs are formed. We conclude that an intermediate shear angle, ≤40°, is needed for efficient particle acceleration via reconnection, and we propose a theoretical interpretation.

Solar magnetic reconnection↗
DOE OSTI2024

Spin-selective evolution of the Zhang-Rice state in binary transition metal oxide MnO(001) film

Here, the Zhang-Rice (ZR) state is a strongly hybridized bound state formed by transition-metal and oxygen atoms. The spin fluctuations within the ZR state are known to play an important role in high-T c superconductivity in cuprates. Here, we employ a combination of angle-resolved photoemission spectroscopy (ARPES), x-ray photoemission spectroscopy (XPS), and ab initio embedded dynamical mean-field theory (eDMFT) to investigate the influence of magnetic ordering on the spectral characteristics of the valence band and Mn 2⁢p core-level in MnO (001) ultrathin films. Our results demonstrate that a complex spin-selective evolution of Mn 3⁢d-O2⁢p hybridization develops due to the long-range antiferromagnetic (AFM) ordering. This hybridization significantly alters the spectral shape and weight of the ZR state. Specifically, in the AFM phase, we observed the sharpening of the ZR state and band folding with the periodicity of the AFM unit cell of MnO(001). We also demonstrated a strong connection between the spectral evolution of the ZR state and the non-local screening channels of the photoexcited core holes. Further, our detailed temperature-dependent study reveals the presence of short-range antiferromagnetic correlations that exist at much higher temperatures than Neel temperature (T N ) and shows the evolution of the ZR state across the magnetic transitions and its implication to the core-hole screening in 3⁢d binary transition metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Coordination Chemistry of Solvated Metal Ions in Soft Donor Solvents

The structures of hexaammine solvated indium(III) and thallium(III) ions in liquid ammonia solution are determined by EXAFS. Both complexes have regular octahedral coordination geometry with mean In-N and Tl-N bond distances of 2.23(1) and 2.29(2) Å, respectively. Ammine solvated thallium(III) in liquid ammonia is characterized with 205Tl NMR measurements. Solvents such as liquid ammonia, N,N-dimethylthioformamide (DMTF), trialkyl and triphenyl phosphite and phosphine are strong electron pair donors and thereby able to form bonds with a large covalent contribution with strong electron pair acceptors. A survey of reported structures of ammine, DMTF, trialkyl and triphenyl phosphite and phosphine solvated metal ions in the solid state and solution is presented. The M-N and M-S bond distances in ammine and DMTF solvated metal ions are compared with the M-O bond distance in the corresponding metal ion hydrates, expected to form mainly electrostatic interactions with metal ions. The d10 metal ions have high ability to form bonds with a high degree of covalency with increasing ability down the group and with decreasing charge of the metal ion. The difference in M-N and M-O bond distances between ammine solvated and hydrated metal ions with the same coordination geometry decreases significantly with the increasing ability of the metal ion to form bonds with a large covalent contribution. This difference correlates well with the covalent bonding index, γM2*r.

Biochemistry & Molecular Biology↗
NASA NTRS1994

Simulations of the February 1979 stratospheric sudden warming: Model comparisons and three-dimensional evolution

The evolution of the stratopsheric flow during the major stratospheric sudden warming of February 1979 is studied using two primitive equation models of the stratosphere and mesosphere. The United Kingdom Meteorological Office Stratosphere-Mesosphere Model (SMM) uses log pressure as a vertical coordinate. A spectral, entropy coordinate version of the SMM (entropy coordinate model, or ECM) that has recently been developed is also used. Comparison of SMM simulations with forecasts performed using the University of California, Los Angeles general circulation model confirms the previously noted sensitivity of stratospheric forecasts to tropospheric forecasts and emphasizes the importance of adequate vertical resolution in modeling the stratosphere. The ECM simulations provide a schematic description of the three-dimensional evolution of the polar vortex and the motion of air through it. During the warming, the two cyclonic vortices tilt westward and equatorward with height. Strong upward velocities develop in the lower stratosphere on the west (cold) side of a baroclinic zone as it forms over Europe and Asia. Strong downward velocities appear in the upper stratosphere on the east (warm) side, strengthening the temperature gradients. After the peak of the warming, vertical velocities decrease, downward velocities move into the lower stratosphere, and upward velocities move into the upper stratosphere.

Manney, G. L.↗
DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

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

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗
DOE OSTI2024

Evaluating the Chemical Reactivity of DFT-Simulated Liquid Water with Hydrated Electrons via the Dual Descriptor

Modeling the various properties of liquid water, particularly its reactivity, has been a longstanding challenge for simulation methods. Recently, ab initio simulations based on density functional theory (DFT) have come to the fore as tenable methods for calculating the properties and reactivity of water, with varying degrees of success for different exchange-correlation functionals. In particular, hybrid-GGA and meta-GGA functionals have been shown to reproduce many of the structural, dynamical, and energetic properties of water to a high degree of accuracy relative to their computational cost. Here, we show that the dual descriptor (DD) measure of nucleophilicity and electrophilicity, which is sometimes used to elucidate organic chemistry reaction mechanisms, can also be used to characterize the reactivity of DFTsimulated liquid water. The DD is especially apt for understanding the reactivity of excess electrons with water as its calculation explicitly involves adding and removing an excess electron from a reference system. We use the DD to explore the reactivity of water simulated using three different DFT functionals: the LDA functional (LDA), a hybrid-GGA functional (PBE0), and a hybrid meta- GGA functional (SCAN0). Using the DD, we show that the SCAN0 functional with the standard 25% Hartree–Fock exchange produces simulated liquid water with many regions that are far more reactive than either PBE0 or LDA. To understand the implications of these highly reactive regions, we then add a strong nucleophile in the form of an excess electron and find that although PBE0 and LDA predict stable hydrated electrons, the excess electron reacts nearly instantaneously with SCAN0 water via proton abstraction to form a hydrogen atom and hydroxide ion. We show that the DD provides the ability to not only predict whether or not liquid water will react with a hydrated electron but also which particular waters will be involved solely from analyzing pure water configurations generated with each functional. We rationalize this result in terms of the known trap-seeking behavior of injected hydrated electrons, which are able to find the most electronegative region in bulk water. These results highlight the utility of the dual descriptor as a fast and interpretable method for investigating condensed-phase reactivity with excess electrons.

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

Molecular Structure and Thermodynamics of CO 2 and Water Adsorption on Mica

The adsorption of CO 2 and water on clay surfaces plays a key role in applications, such as gas storage in saline aquifers and depleted hydrocarbon reservoirs, but is not yet fully understood. Here, we study the adsorption of CO 2 and water vapor using Grand Canonical Monte Carlo and molecular dynamics simulations. At a bulk pressure of 100 bar, pure CO 2 adsorbs strongly on mica and forms extensive layers next to it. CO 2 adsorption is lowered substantially if introducing water vapor above mica and is largely eliminated when the relative humidity (RH) approaches about 60%. When pure water vapor is introduced above a mica surface, a subnanometer thick liquid water film develops on it to form apparent liquid–solid and liquid–vapor interfaces simultaneously. Using the identification of truly interfacial molecules (ITIM) analysis, we delineate how individual water layers develop in this film as RH increases. We highlight that the water film is spatially heterogeneous and the true liquid–vapor interface emerges only at an RH of 60–80%. Introducing 100 bar of CO 2 into the water vapor above the mica surface modulates water adsorption nonlinearly: at RH = 0.01%, the water adsorption is reduced by ∼30%; as RH increases, the reduction is weakened, and eventually, enhancement of water adsorption by about 7% occurs at RH = 90%. These variations are attributed to the interplay of film thinning by high-pressure CO 2 , competition of mica surface sites by CO 2 molecules, and energetic and entropic stabilization of interfacial water by CO 2 molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Large-scale 2D heterostructures from hydrogen-bonded organic frameworks and graphene with distinct Dirac and flat bands

The current strategies for building 2D organic-inorganic heterojunctions involve mostly wet-chemistry processes or exfoliation and transfer, leading to interface contaminations, poor crystallizing, or limited size. Here we show a bottom-up procedure to fabricate 2D large-scale heterostructure with clean interface and highly-crystalline sheets. As a prototypical example, a well-ordered hydrogen-bonded organic framework is self-assembled on the highly-oriented-pyrolytic-graphite substrate. The organic framework adopts a honeycomb lattice with faulted/unfaulted halves in a unit cell, resemble to molecular “graphene”. Interestingly, the topmost layer of substrate is self-lifted by organic framework via strong interlayer coupling, to form effectively a floating organic framework/graphene heterostructure. The individual layer of heterostructure inherits its intrinsic property, exhibiting distinct Dirac bands of graphene and narrow bands of organic framework. Our results demonstrate a promising approach to fabricate 2D organic-inorganic heterostructure with large-scale uniformity and highly-crystalline via the self-lifting effect, which is generally applicable to most of van der Waals materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Shell effects in fission and quasi-fission

Quantum shell effects are responsible for asymmetric fission. They are also expected to affect the formation of fission fragments in quasi-fission reactions occurring in heavy-ion collisions. Shell effects in fission are studied with the single-particle energy level density near the Fermi level. In particular, shell effects in the pre-fragments and their role in fixing the final mass asymmetry of the fission fragments are discussed. Systematic time-dependent Hartree-Fock simulations of heavy-ion collisions show that quasi-fission fragment properties share strong similarities with fragments formed in fission of the compound nuclei. This is an indication that similar shell effects are responsible for the final asymmtery in both mechanisms.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Onset of cavitation and vapor bubble development over hydrophilic and hydrophobic surfaces

Cavitation, the formation of vapor bubbles as the liquid pressure is reduced below the saturated vapor pressure, often requires a substantial negative relative pressure in a pure liquid. Classical nucleation theory (CNT) provides an estimate for the rate of cavitation but there is often a disconnect between the predictions at the molecular scale compared to observations at the macroscale. We report on mesoscale simulations of cavitation based on many-body dissipative particle dynamics (mDPD), a coarse-grained molecular dynamics (MD), which bridges the two scales. A liquid layer is confined between smooth planar walls at a constant temperature, while the pressure is reduced slowly by expanding the wall-bounded domain. The wetting properties of the liquid are determined by the parameters of the interaction potentials. With hydrophilic walls, homogeneous nucleation is observed in the liquid bulk. As a bubble forms and grows, it creates a strong pressure pulse and oscillations that cause other bubbles that may have formed slightly later to collapse. For a nearly neutral wall with a contact angle close to 90 ° , heterogeneous nucleation occurs at the walls at a smaller negative pressure and generates weaker pressure oscillations. With hydrophobic walls or seed particles, heterogeneous nucleation readily occurs, where fluctuations and the merger of transient surface bubbles are significant.

Science & Technology - Other Topics↗
DOE OSTI2025

Rotational bands in 249 Md

Rotational structures in 249 Md have been observed for the first time. One set of states forms a pair of strongly coupled bands with relatively strong E2 transitions and no identifiable M1 transitions between the two signature partners. Another set of states suggests a decoupled sequence of E2 transitions. Furthermore, these bands are assigned as based on the 7/2 − [514] and on the favored signature of the 1/2 - [521] Nilsson level, respectively. Based on previous decay studies, these levels are thought to be the ground state and first excited state of 249 Md, which also agrees with theoretical predictions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Dissimilar metal joining of Ti-6Al-4V and Inconel 625

The dissimilar joining of Ti-6Al-4V and Inconel 625 by using a suitable interlayer shows potential design flexibility by avoiding the brittle intermetallic phases from direct welding. These phases include NiTi , NiTi 2 , and Ni 3 Ti . The objective of this work is to facilitate laser welding of Ti-6Al-4V and Inconel 625 through a vanadium interlayer to form an intermetallic free, strong, and corrosion resistant joint. Vanadium was chosen based on binary phase diagram solubilities, literature, and theoretical CalPhaD calculations in PanDat. Laser welding was systematically explored from based on beam mode, offset, power, and scan speed. Varied parameters include laser power from 325 to 650 watts, laser scan speed from 80 to 160 in/min, and beam offset up to a ¼ of the beam diameter. Parameters were chosen based on previous dissimilar joining research and those found in the literature. Metallography, including optical and scanning electron microscopy, was used to analyze the weld chemical composition, grain structure, and defects through both the fusion and heat affected zones. The results and discussion will examine the relationship between process parameters, microstructure, and observed weld defects. Our findings will not only assess the weldability of vanadium and Inconel 625 but also establish a transferable framework for studying other dissimilar material combinations, providing valuable insights for future research in this field.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparisons Between Resolved Star Formation Rate and Gas Tracers in the Strongly Lensed Galaxy SDSS J0901+1814 at Cosmic Noon

We report new radio observations of SDSS J090122.37+181432.3, a strongly lensed star-forming galaxy at $z=2.26$. We image 1.4 GHz (L-band) and 3 GHz (S-band) continuum using the VLA and 1.2 mm (band 6) continuum with ALMA, in addition to the CO(7-6) and CI(${\rm ^3P_2\rightarrow ^3\!P_1}$) lines, all at $\lesssim1.^{\prime\prime}7$ resolution. Based on the VLA integrated flux densities, we decompose the radio spectrum into its free-free (FF) and non-thermal components. The infrared-radio correlation (IRRC) parameter $q_{\rm TIR}=2.65_{-0.31}^{+0.24}$ is consistent with expectations for star forming galaxies. We obtain radio continuum-derived SFRs that are free of dust extinction, finding $\rm {620}_{-220}^{+280}\,M_\odot\,yr^{-1}$, $\rm {230}_{-160}^{+570}\,M_\odot\,yr^{-1}$, and $\rm {280}_{-120}^{+460}\,M_\odot\,yr^{-1}$ from the FF emission, non-thermal emission, and when accounting for both emission processes, respectively, in agreement with previous results. We estimate the gas mass from the CI(${\rm ^3P_2\rightarrow ^3\!P_1}$) line as $M_{\rm gas}=(1.2\pm0.2)\times10^{11}\,M_\odot$, which is consistent with prior CO(1-0)-derived gas masses. Using our new IR and radio continuum data to map the SFR, we assess the dependence of the Schmidt-Kennicutt relation on choices of SFR and gas tracer for $\sim{\rm kpc}$ scales. The different SFR tracers yield different slopes, with the IR being the steepest, potentially due to highly obscured star formation in J0901. The radio continuum maps have the lowest slopes and overall fidelity for mapping the SFR, despite producing consistent total SFRs. We also find that the Schmidt-Kennicutt relation slope is flattest when using CO(7-6) or CI(${\rm ^3P_2\rightarrow ^3\!P_1}$) to trace gas mass, suggesting that those transitions are not suitable for tracing the bulk molecular gas in galaxies like J0901.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Numerical solutions for inviscid supersonic corner flows

Analytical solutions for inviscid supersonic corner flows are virtually nonexistent due to the complexity of the interference geometry. In view of this, numerical solutions for compressive-compressive and expansive-compressive corner flows are obtained. The governing equations are written in strong conservation-law form and are solved iteratively in nonorthogonal conical coordinates by use of a second-order, shock-capturing, finite-difference technique. The computed wave structure and surface pressure distributions are compared with high Reynolds number (Re greater than 2,500,000 ft) experimental data. The results clearly show that the wave structure in the corner is dominated by the inviscid field.

Shankar, V. S. V.↗
NASA NTRS1975

Numerical solutions for supersonic corner flow

Analytical solutions for inviscid supersonic corner flows are virtually nonexistent due to the complexity of the interference geometry. In view of this, numerical solutions for swept-compressive and swept-expansive corner flows are obtained. The governing equations are written in strong conservation-law form and are solved iteratively in nonorthogonal conical coordinates by use of a second-order, shock-capturing, finite-difference technique. The computed wave structure and surface pressure distributions are compared with high Reynolds number experimental data and show very good agreement. The results clearly show that supersonic corner flow at reasonably high Reynolds numbers including the effect of sweep is dominated by the inviscid field.

Shankar, V.↗