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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Femtosecond photoemission electron microscopy of surface plasmon polariton beam steering via nanohole arrays

Directional control over surface plasmon polariton (SPP) waves is a prerequisite for the development of miniaturized optical circuitry. Here, the efficacy of single and dual component SPP steering elements is explored through photoemission electron microscopy. Our imaging scheme relies on two-color photoemission and counter-propagating SPP generation, which collectively allow SPPs to be visualized in real space. Wave-vector difference mixing between two-dimensional arrays of nanoholes and photon momenta enables SPP steering with directionality governed by the array lattice constant. The magnitude of grating momentum required to achieve counter-propagation guarantees efficient steering over the full range of the negative half-space. In our dual component configuration, separate SPP generation and Bragg diffraction based steering optics are employed. We find that array Bragg planes principally influence the SPP angles through the array band structure, which allows us to visualize both positive and negative refractory waves.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Direct analysis of cotton swipes for uranium and plutonium isotopic determination by microextraction-ICP-MS

The determination of uranium and plutonium isotopic abundance on environmental samples collected by International Atomic Energy Agency (IAEA) inspectors is vital for the detection of undeclared nuclear activities and material under the international nuclear safeguards regime. Current analytical protocols require time-consuming sample preparation steps prior to subsequent measurement by inorganic mass spectrometry (MS). Recent efforts from this laboratory have focused on developing sample preparation methods for faster analysis, potentially allowing higher sample throughput[1]. Alternative methods including microextraction sampling in conjunction with inductively coupled plasma-mass spectrometry (ICP-MS) have been recently explored. This methodology, microextraction-ICP-MS, was developed such that uranium and plutonium could be extracted from the swipe surface and directed into the ICP-MS for an in-situ measurement, eliminating the need for swipe ashing and digestion. A commercial off-the-shelf microextraction system was customized with an automated movable XY stage that can be programmed to save sampling locations, allowing for automated rapid sampling of swipe surfaces. Additional efforts have focused on the utilization of collision cell technology to the microextraction ICP-MS method. This would eliminate the need for lengthy column chemistry procedures to purify separated uranium and plutonium fractions before analysis. Here, the extracted U/Pu analyte is measured by reacting the uranium ions with CO2 in the collision cell of an ICP-MS, shifting the uranium to UO+, which will not interfere with the plutonium isotopic determination. The developed method utilizing collision cell – ICP-MS technology has demonstrated the ability to measure plutonium isotope ratios in the presence of high uranium concentration on the transient signal from the microextraction system utilizing certified reference materials from JRC-Geel and the New Brunswick Laboratory Program Office.

Bradley, Veronica↗
DOE OSTI2025

Tensorized Interior Radiative Heat Transfer for a Scalable and Calibrated Building Energy Simulator

Building energy simulation is a critical tool for developing and testing advanced control strategies, such as Reinforcement Learning (RL), to provide demand flexibility and affordable energy costs. The recently introduced Smart Buildings Control Suite (sbsim) provides a lightweight, scalable, and data-calibrated simulation environment based on a 2D finite-difference model. However, the initial model primarily focused on conductive and convective heat transfer, neglecting the significant impact of long-wave radiative heat exchange between interior surfaces. This paper presents a significant extension to the sbsim framework by incorporating a physically-grounded model for interior radiative heat transfer. Our primary contribution is the development and integration of a fully tensorized radiative heat transfer module, which preserves the computational efficiency and scalability of the original simulator. This was achieved by developing a pipeline for view factor calculation, including an algorithm to identify directly seeing surfaces within complex floor plans, and formulating the net radiation equations for efficient execution on modern hardware accelerators. We validate the numerical accuracy of our tensorized implementation by comparing its results against a traditional iterative approach, demonstrating identical outcomes. This enhancement increases the physical fidelity of sbsim, enabling more accurate training of RL agents for building energy optimization.

Ham, Sang woo↗
DOE OSTI2025

On MCNP Stochastic Volume Estimation Normalization

This paper resolves a perennial point of confusion regarding the source-weighting normalization factor recommended in the MCNP manual (𝜋⁢𝑟 2 ) to stochastically estimate the volume of a region within an enclosing inward-directed spherical surface source with radius 𝑟. The normalization factor arises from the relationship between a sphere’ s mean chord length, its volume, and the values estimated by MCNP track-length tallies. A brief derivation is given that relates these quantities and results in the stated normalization. The correctness of this factor is demonstrated by estimating the volume of a variety of convex and nonconvex volumes. A heuristic demonstration of how biasing the inward-directed source reduces the statistical uncertainty of the stochastic volume estimate is also given, but a rigorous analysis of this improvement is left as future work.

42 ENGINEERING↗
DOE OSTI2025

Lewis Acid Site Engineering in Chromite Spinels Orchestrated Surface Reconstruction and Surpasses RuO 2 in Oxygen Evolution

Atomic-scale engineering of chromite spinels featuring redox-active tetrahedral A-sites and strong Cr–O covalency offers a promising route to superior platinum-group-metal-free oxygen evolution reaction (OER) catalysts. However, comprehensive studies addressing how cation substitution influences surface chemistry and governs OER activity and durability in chromite spinels remain limited. Here, in this work, a systematic investigation of the multicationic chromite series Ni x Fe y Cr 3−x−y O 4 is presented, identifying composition-dependent Lewis acidity as a descriptor of superior OER performance. It is further demonstrated that tuning surface acidity directly controls dynamic reconstruction processes and lattice-oxygen participation during spinel-based electrocatalysis. Following activation, the optimized Ni 0.8 Fe 0.3 Cr 1.9 O 4 catalyst delivers a current density of 10 mA cm −2 at an overpotential of 235 mV, surpassing RuO 2 , with excellent long-term stability. Integrating microscopic and spectroscopic analysis with operando impedance spectroscopy, it shows that activation generates an oxyhydroxide overlayer and reveals a previously unrecognized link between surface Lewis acidity and the growth kinetics and activity of these shells. Density functional theory calculations indicate that Fe incorporation at octahedral sites raises the O 2p-band center and lowers oxygen-vacancy formation energy, promoting lattice-oxygen activation and triggering reconstruction, yielding enhanced OER. This work integrates cation-driven surface-acidity modulation, acidity-governed reconstruction, and OER activity enhancement into a unified predictive framework for designing earth-abundant spinel-based catalysts.

operando impedance spectroscopy↗
DOE OSTI2020

Cryo-based Structural Characterization and Growth Model of Salt Film on Metal

Metal salt films play a critical role in high rate dissolution processes such as within an active pit. However, structural and compositional characterization of salt films is challenging owing to the dynamic nature of the dissolving interface. Here, the salt film formed on SS304 one-dimensional artificial pit surface was directly characterized using flash freezing and cryo-based focused ion beam/scanning electron microscopy. The salt film exhibits a porous structure. Ni is co-located with Fe in the salt film, indicating the formation of co-precipitated salt containing Fe2+ and Ni2+. Additionally, a salt film growth model is presented based on ion transport.

Salt film, Pitting corrosion, Cryogenic, Cryo-FIB/↗
DOE OSTI2026

Structure of Layers Formed by [2-(3,6-Disubstituted-9 H -carbazol-9-yl)ethyl]phosphonic Acids on Metal Oxides

[2-(9 H -Carbazol-9-yl)ethyl]phosphonic acid (2PACz) and its derivatives are being used extensively as hole-transport layers in organic and perovskite solar cells due to their ability to modify electrode work function, surface wettability, and in some cases, to improve active-layer adhesion, while minimizing interfacial energy losses. The orientation and coverage of surface modifiers significantly impact these functional properties; however, the detailed structure and packing in these overlayers are challenging to investigate, leading to a lack of understanding of how this structure and packing influence performance and limiting the ability to rationally design molecular modifiers. Here, we investigate monolayers of 2-(9 H -carbazol-9-yl)ethyl phosphonic acid derivatives (from here on referred to as X-2PACz) on indium tin oxide (ITO) and alpha phase aluminum oxide (α-Al 2 O 3 ) using a combination of X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS) spectroscopy, and X-ray reflectivity (XRR). By correlating elemental ratios, molecular orientation, and electron density profiles, we directly quantify surface coverage, layer thickness, and molecular tilt across a series of chemically related monolayers. We find that 2PACz and the X-2PACz derivatives form dense monolayers on α-Al 2 O 3 and ITO, with similar surface coverages on either substrate that are inversely proportional to molecular steric bulk. These surface coverage results indicate that X-2PACz is sterically limited in its monolayer surface packing density, as opposed to site limited. Despite surface packing density differences between molecules, the NEXAFS data show a constant average molecular orientation of 61° to 65° between the plane of the carbazole and the substrate for all the molecules on both substrates. These results increase our general understanding of 2PACz derivatives as they become increasingly useful in high performance solar cells.

NEXAFS↗
DOE OSTI2020

Carbide Particle Redistribution in U-10Mo Alloy during Hot and Cold Rolling Processes: Synthetic Microstructure-Based Finite-Element Approach

The influence of initial carbide particle distribution features on particle fracture and the evolution of stringer distribution within an alloy of uranium with 10 weight percent molybdenum during cold rolling was investigated in this study. This work will provide guidance to casting optimization work and identify actionable process changes to eliminate the surface features directly attributed to carbides. In a previous study, various synthetic microstructure-based finite-element (FE) models were generated with consideration of different parameters (i.e., particle shape, particle volume fraction, and particle distribution), and used to examine the effects of hot rolling on the microstructure evolution. In this study, microstructures after ~80% hot rolling were used as the initial microstructures for the subsequent cold rolling simulation. Plane-strain compression loading was employed in the FE models to simulate cold rolling with reductions from ~80% to ~94%. Stringer analyses with the consideration of particle fracture were then performed with the simulated cold rolling results. The results of void evolution analyses show that microstructures with elliptical particles incorporate a much larger (almost double) void volume fraction than those with circular particles, indicating that the elliptical particles are fractured more easily than the circular ones. The results from the fracture mode analyses show that, under the adopted simple compression loading assumption, almost all the particles (i.e., >99%) were fractured by tensile separation. The results of stringer analyses show that, during cold rolling, the stringer volume fractions increase substantially due to the particle fracture, especially for the microstructures with the elliptical particles, and that the stringer volume fractions from stringers comprising many particles tend to increase faster. The maximum stringer lengths for the microstructures with circular particles tend to remain constant or decrease during cold rolling, whereas those for elliptical particles tend to slightly increase after a slight decrease. The number of particles at the surface increases very rapidly due to particle fracture during cold rolling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A New Martian Crater Chronology: Implications for Jezero Crater

Crater chronologies are a fundamental tool to assess the relative and absolute ages of planetary surfaces when direct radiometric dating is not available. Martian crater chronologies are derived from lunar crater spatial densities on terrains with known radiometric ages, and thus they critically depend on the Moon-to-Mars extrapolation. This extrapolation requires knowledge of the time evolution of the impact flux, including contributions from various impactor populations, factors that are not trivially connected to the dynamical evolution of the early Solar System. In this paper, we will present a new Martian crater chronology based on current dynamical models, and consider the main sources of uncertainties (e.g., impactor size–frequency distribution; dynamical models with late and early instabilities, etc.). The resulting “envelope” of Martian crater chronologies significantly differs from previous chronologies. The new Martian crater chronology is discussed using two interesting applications: Jezero crater’s dark terrain (relevant to the NASA Mars 2020 mission) and the southern heavily cratered highlands. Our results indicate that Jezero’s dark terrain may have formed ∼3.1 Ga, i.e., up to 0.5 Gyr older than previously thought. In addition, available crater chronologies (including our own) overestimate the number of craters larger than 150 km on the southern highlands, suggesting either that large craters have been efficiently erased over Martian history or that dynamical models need further refinement. Further, our chronology constrains the age of Isidis basin to be 4.05–4.2 Ga and that of the Borealis basin to be 4.35–4.40 Ga; these are predictions that can be tested with future sample and return missions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Hierarchically Structured Vitrimer Biocomposites for Sustainable Manufacturing

Polymers containing dynamic covalent bonds (DCBs) exhibit thermoplastic-like flow above their topology freezing temperature (T v ) while maintaining thermoset-like properties below it, making them promising for sustainable manufacturing. However, their large-scale adoption remains limited due to challenges in accurately determining T v and achieving efficient fiber-matrix bonding in composite applications. Here, hierarchically structured epoxy-anhydride-based polyester vitrimer composites reinforced with cellulosic filaments is demonstrated, where hydroxyl groups on fiber surfaces participate directly in transesterification with the matrix. Further, this dynamic interfacial bonding delivers exceptional mechanical properties, including ≈70 MPa shear strength and >10% strain-to-failure, while enabling thermal malleability. Using a combination of nuclear magnetic resonance and nano-infrared spectroscopies, direct evidence is provided that chemical bond exchange begins well below the conventionally measured T v , supporting the hypothesis that rheologically determined T v reflects a combination of chemical exchange and frictional dynamics rather than a discrete transition. The composites demonstrate excellent processability through vacuum-assisted resin transfer molding and maintain >90% of their mechanical properties after multiple thermal reforming cycles. These findings advance both the fundamental understanding of vitrimeric transitions and the practical development of sustainable, high-performance composite materials.

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

Quantifying Equiaxed vs Epitaxial Solidification in Laser Melting of CMSX-4 Single Crystal Superalloy

The competition between epitaxial vs. equiaxed solidification has been investigated in CMSX-4 single crystal superalloy during laser melting as practiced in additive manufacturing. Single-track laser scans were performed on a powder-free surface of directionally solidified CMSX-4 alloy with several combinations of laser power and scanning velocity. Electron backscattered diffraction (EBSD) mapping facilitated identification of new orientations, i.e., “stray grains” that nucleated within the fusion zone along with their area fraction and spatial distribution. Using high-fidelity computational fluid dynamics simulations, both the temperature and fluid velocity fields within the melt pool were estimated. This information was combined with a nucleation model to determine locations where nucleation has the highest probability to occur in melt pools. In conformance with general experience in metals additive manufacturing, the as-solidified microstructure of the laser-melted tracks is dominated by epitaxial grain growth; nevertheless, stray grains were evident in elongated melt pools. It was found that, though a higher laser scanning velocity and lower power are generally helpful in the reduction of stray grains, the combination of a stable keyhole and minimal fluid velocity further mitigates stray grains in laser single tracks.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Up up down down left right left right B A Start for the catalytic hackers of programmable materials

Catalysts have advanced over the last century to accelerate and control reactions based on static active sites. More effective catalysis can be achieved using catalysts that change with time over the course of a reaction, providing a dynamic free energy landscape that is tailored to each step in the reaction sequence. Here, the catalyst is modulated via an input program that directs the surface to change physically or electronically with time, providing information regarding the extent and duration of change optimized for specific combinations of chemistry and programmable catalyst surfaces. While in its infancy, programmable catalysis is advancing with parallel efforts to establish fundamental principles of dynamic catalysts, design of programmable materials, and strategies to design input programs that will control catalysis for faster and more selective reactions.

catalyst↗
DOE OSTI2021

Effect of CMAS viscosity on the infiltration depth in thermal barrier coatings of different microstructures

Calcium magnesium aluminum silicate (CMAS) is one of the leading concerns for the gas turbine industry. The effects of CMAS viscosity and the coating microstructure on CMAS infiltration depth were explored by conducting a time dependent interaction study. Three CMAS compositions were used from literature, and their viscosities predicted through FactSage viscosity module were drastically different. The interaction was carried out on three different TBCs synthesized using the solution precursor plasma spray process (SPPS): two of the TBCs were made of yttrium aluminum garnet (YAG) having different microstructures that promote different modes of CMAS infiltration, and one TBC was made of gadolinium zirconate (GZO). All samples had stress relieving vertical cracks and different intensities of horizontally banded porosity, (inter pass boundaries IPBs). A concentration of 100 mg/cm 2 of CMAS was applied on the TBCs which were then subjected to a 5-minute interaction at 1300 °C. Samples were analyzed using scanning electron microscopy (SEM), electron dispersive X-ray spectroscopy (EDXS), and transmission electron microscopy (TEM). Low viscosity CMAS readily penetrated the TBCs while more viscous CMAS showed less penetration. The depth of CMAS infiltration depended on the coating microstructure. In the YAG with IPBs, the CMAS spread horizontally in the IPBs before infiltrating deeper, resulting in reduced infiltration depth compared to other samples in spite of having wider vertical cracks. TEM and EDXS analysis were performed to investigate the phases present in the CMAS-TBC interaction region in YAG. Two regions were chosen, the top TBC surface in direct contact with the sea of CMAS, and the region at the CMAS penetration ended within the coating. Finally, the results showed that no secondary phases like apatite were observed in YAG, thus it can be concluded that the arrest of CMAS happened solely because of CMAS viscosity and the short infiltration time.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Rapid Determination of Uranium Isotopic Abundance from Cotton Swipes: Direct Extraction via a Planar Surface Reader and Coupling to a Microplasma Ionization Source

The collection of solid particulates and liquids from surfaces by the use of cloth swipes is fairly ubiquitous. In such methods, there is a continuous concern regarding the ability to locate and quantitatively sample the analyte species from the material. In this effort, we demonstrate the initial coupling of an Advion Plate Express plate reader to a liquid sampling–atmospheric pressure glow discharge (LS-APGD) microplasma ionization source with an Orbitrap mass spectrometer to perform uranium isotopic analyses of solution residues on cotton swipes. The Plate Express employs a sampling probe head to engage and seal against the swipe surface. Subsequentially, the analyte residues are desorbed and transported within a 2% HNO 3 electrolyte flow to the ionization source. Quantitative recoveries were observed following a single 30 s extraction step, with the absolute mass sampled per extraction being ~100 ng. While the intrasample variability in the analytical responses for triplicate sampling of the same swipe yield ~30% RSD, this lack of precision is offset by the ability to determine isotope ratios for enriched uranium specimens with a precision of better than 10% RSD. Pooled, intersample precision ( n = 9) was found to be <5%RSD across the various sample compositions. Finally, 235 U/ 238 U determinations (ranging from 0.053 to 1.806) were accurate with errors of <10%, absolute. The 234 U- and 236 U-inclusive ratios were determined with similar accuracy in enriched samples. While the driving force for the effort is in the realm of nuclear nonproliferation efforts, the ubiquitous use of cloth swipes across many application areas could benefit from this convenient approach, including the use of versatile, reduced-format mass spectrometer systems.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

DFT-Based Calculation of Molecular Hyperpolarizability and SFG Intensity of Symmetric and Asymmetric Stretch Modes of Alkyl Groups

Vibrational sum frequency generation (SFG) spectroscopy has been extensively used for obtaining structural information of molecular functional groups at two-dimensional (2D) interfaces buried in the gas or liquid medium. Although the SFG experiment can be done elegantly, interpreting the measured intensity in terms of molecular orientation with respect to the lab coordinate is quite complicated. One of the main reasons is the difficulty of determining the hyperpolarizability tensors of even simple molecules that govern their SFG responses. The single-bond polarizability derivative (SBPD) model has been proposed to estimate the relative magnitude of SFG-active hyperpolarizability by assuming that the perturbation associated to each vibration is negligible. In this study, density functional theory (DFT) was used to calculate the polarizability and dipole derivative tensors of the CH 3 stretch mode of CH 3 I, CH 3 CH 2 I, CH 3 OH, CH 3 CH 2 OH. Then, the hyperpolarizability tensors of symmetric and asymmetric vibration modes were calculated considering the Boltzmann distribution of representative conformers, which allowed theoretical calculation of their SFG intensities at all polarization combinations as a function of the tilt angle of the CH 3 group with respect to the surface normal direction. Then the ratios of the calculated SFG intensities for the CH 3 peaks used in experimental studies for the CH 3 tilt angle determination were compared. This comparison clearly showed the effect of vibrational coupling among neighboring functional groups. As a result, this study presents new parameters that can be used in determining the average tilt angle of the CH 3 group at the 2D interface with SFG measurements as well as limitations of the method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Tuning the Coordination Environment of Rh Single Atoms on Highly Dispersed Reducible Oxides for Enhanced Reverse Water-Gas Shift Performance

Controlling the dynamic mobility of catalyst surface active sites and their interactions with the surrounding environment is critical in generating active surfaces that directly influence the catalytic activity and selectivity. Here, we report a strategy for tailoring the dispersion and electronic environment of single atom Rh catalysts by decorating the alumina support with highly dispersed (HD) cerium and molybdenum oxides. The resulting catalysts exhibit markedly different behavior in the Reverse Water Gas Shift (RWGS) reaction. In particular, Rh/MoOx(HD)/Al2O3 maintains atomically dispersed Rh even at elevated temperatures (up to 400 °C), achieving CO selectivity of up to 100% and resists sintering via the formation of a newly developed structure featuring Rh single atoms embedded in MoOx clusters. In situ spectroscopy and microscopy analyses confirm the stabilization of Rh and the dynamic evolution of Rh–Mo coordination under reaction conditions. Our findings highlight the power of support modification in steering active site structure and activity, offering a pathway toward enhanced and tunable single atom catalysts for CO2 valorization.

CO selectivity↗
DOE OSTI2024

Topologically trivial gap-filling in superconducting Fe(Se,Te) by one-dimensional defects

Abstract Structural distortions and imperfections are a crucial aspect of materials science, on the macroscopic scale providing strength, but also enhancing corrosion and reducing electrical and thermal conductivity. At the nanometre scale, multi-atom imperfections, such as atomic chains and crystalline domain walls have conversely been proposed as a route to topological superconductivity, whose most prominent characteristic is the emergence of Majorana Fermions that can be used for error-free quantum computing. Here, we shed more light on the nature of purported domain walls in Fe(Se,Te) that may host 1D dispersing Majorana modes. We show that the displacement shift of the atomic lattice at these line-defects results from sub-surface impurities that warp the topmost layer(s). Using the electric field between the tip and sample, we manage to reposition the sub-surface impurities, directly visualizing the displacement shift and the underlying defect-free lattice. These results, combined with observations of a completely different type of 1D defect where superconductivity remains fully gapped, highlight the topologically trivial nature of 1D defects in Fe(Se,Te).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Influence of substrate misorientation on the optical properties of Mg-doped GaN

The GaN substrate miscut angle has a significant effect on the optical properties of Mg-doped GaN grown by metal-organic chemical vapor deposition. We have studied the optical properties of epilayers grown on c-plane GaN wafers with nominal miscut angles of 0.3° and 4° toward the [11¯00] direction. Periodic surface steps are observed in thin films grown on 0.3° miscut substrates. The step separation and height, as well as the surface roughness, increase with layer thickness, leading to a decrease in Mg doping efficiency. For films grown on 4° miscut substrates, step bunching causes the formation of visually observable wavy features on the film surface with strong spatial variations in cathodoluminescence characteristics, indicating a significant effect of surface morphology on the nature of Mg incorporation and p-type characteristics.

Liu, Hanxiao (ORCID:0000000331067542)↗