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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 37 records · Page 2

LDRD Abbreviated report: High-Order General-Discrete-Ordinates Method Enabling Efficient Deterministic Transport in Hydrodynamic Simulations

Deterministic transport simulations for national-security and energy applications often operate in high-dimensional phase-space, where accuracy and cost both become major challenges. A common numerical artifact in such problems is the “ray-effect,” which appears as unphysical streaks. Beyond misinterpretation, these artifacts can contaminate tightly coupled physics, such as fluid dynamics, radiation-hydrodynamics, and laser-plasma interactions, eroding the predictive capability of entire multiphysics workflows. Our objective was to make high-dimension studies practical on modern hardware while mitigating the ray-effect without relying on prohibitively expensive sampling approaches such as Monte Carlo methods. We developed the Generic Discretization Library (GenDiL), a Graphics Processing Unit (GPU)-first framework that uses high-order Discontinuous Galerkin (DG) methods and matrix-free algorithms to reduce memory usage and improve computational efficiency, critical for phase-space simulations. GenDiL supports phase-space adaptivity in both mesh size and polynomial order (hp-adaptivity) to place resolution only where it is needed. A central capability is Local Dimensional Refinement (LDR), which couples lower-dimension continuum models to higher-dimension kinetic models through stable and conservative interfaces, so that high-fidelity physics is applied only in regions where it is essential. Building on the GenDiL framework, we developed the General SN (GSN) family of algorithms as a true generalization of the polar SN approach (discrete ordinates, often denoted SN). Rather than tying discrete ordinates to a specific polar change of coordinates, GSN formulates transport on an arbitrary change of coordinates chosen to reduce ray-effect. We studied two complementary variants: an analytic variant, where the coordinate map is prescribed in advance by a closed-form function; and a data-driven variant, where a quantity of interest, such as the net flux, guides the coordinate system. GenDiL provides the library infrastructure for efficient GPU execution, but the GSN concept is algorithmic and independent of any one library. Across representative high-dimension tests, including non-symmetric solutions, both variants delivered strong ray-effect mitigation at practical cost, moving four- to six-dimensional analysis toward repeatable, routine studies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals

Most electronic materials exhibit a single dominant charge carrier type, either holes or electrons, along all crystallographic directions. However, there are a small number of compounds, mostly metals, that exhibit simultaneous p-type and n-type conduction behavior along different crystallographic directions. We demonstrate that the experimental discovery of semiconductors with this axis-dependent conduction polarity can be facilitated by identifying a large anisotropy of either the electron or hole effective masses (m*) or both, providing the electron and hole masses dominate along different crystallographic directions. We calculated the layered semiconductor NaSnAs to have a lower electron m* in-plane than the cross-plane and a very large hole m* in-plane and small hole m* cross-plane. We established the growth of >3 mm-sized NaSnAs crystals via Sn flux and confirmed the band gap to be 0.65 eV, in agreement with theory. NaSnAs exhibits p-type thermopowers cross-plane and n-type thermopowers in-plane, confirming that the large anisotropy in the effective mass at the band edges is an excellent indicator for axis-dependent conduction polarity. Altogether, this work shows that the discovery of semiconductors with such a phenomenon can be accelerated by computationally evaluating the anisotropic curvatures of the band edges, paving the way for their future discovery and application.

30 DIRECT ENERGY CONVERSION↗

Magnetic charge and geometry confluence for ultra-low forward voltage diode in artificial honeycomb lattice

We report spin diode is important prerequisite to practical manifestation of spin electronics. Yet, a functioning magnetic diode at room temperature is still illusive. Here, we reveal diode-type phenomena due to magnetic charge mediated conduction in artificial honeycomb geometry, made of concave shape single domain permalloy element. We find that honeycomb lattice defies symmetry by populating vertices with low and high multiplicity magnetic charges, causing asymmetric magnetization, in applied current of opposite polarity. High multiplicity units create highly resistive network, thereby inhibiting magnetic charge dynamics propelled electrical conduction. However, practical realization of this effect requires modest demagnetization factor in constituting element. Concave structure fulfills the condition. Subsequently, magnetic diode behavior emerges across broad thermal range of T = 40 K–300 K. The finding is a departure from the prevailing notion of spin-charge interaction as the sole guiding principle behind spintronics. Consequently, a new vista, mediated by magnetic charge interaction, is envisaged for spintronic research.

36 MATERIALS SCIENCE↗

Polar, Cluster and SuperDARN Evidence for High-Latitude Merging during Southward IMF: Temporal/Spatial Evolution

Magnetic merging on the dayside magnetopause often occurs at high latitudes. Polar measured fluxes of accelerated ions and wave Poynting vectors while skimming the subsolar magnetopause. The measurements indicate that their source was located to the north of the spacecraft, well removed from expected component merging sites. This represents the first use of wave Poynting flux as a merging discriminator at the magnetopause. We argue that wave Poynting vectors, like accelerated particle fluxes and the Walen tests, are necessary, but not sufficient, conditions, for identifying merging events. The Polar data are complemented with nearly simultaneous measurements from Cluster in the northern cusp, with correlated observations from the SuperDARN radar, to show that the locations and rates of merging vary. Magnetohydrodynamic (MHD) simulations are used to place the measurements into a global context. The MHD simulations confirm the existence of a high-latitude merging site and suggest that Polar and SuperDARN observed effects are attributable to both exhaust regions of a temporally varying X-line. A survey of 13 merging events places the location at high latitudes whenever the interplanetary magnetic field (IMF) clock angle is less than approximately 150 degrees. While inferred high-latitude merging sites favor the antiparallel merging hypothesis, our data alone cannot exclude the possible existence of a guide field. Merging can even move away from equatorial latitudes when the IMF has a strong southward component. MHD simulations suggest that this happens when the dipole tilt angle increases or when IMF B(sub X) increases the effective dipole tilt.

Maynard, N. C.↗

Titan Polar Landscape Evolution

With the ongoing Cassini-era observations and studies of Titan it is clear that the intensity and distribution of surface processes (particularly fluvial erosion by methane and Aeolian transport) has changed through time. Currently however, alternate hypotheses substantially differ among specific scenarios with respect to the effects of atmospheric evolution, seasonal changes, and endogenic processes. We have studied the evolution of Titan's polar region through a combination of analysis of imaging, elevation data, and geomorphic mapping, spatially explicit simulations of landform evolution, and quantitative comparison of the simulated landscapes with corresponding Titan morphology. We have quantitatively evaluated alternate scenarios for the landform evolution of Titan's polar terrain. The investigations have been guided by recent geomorphic mapping and topographic characterization of the polar regions that are used to frame hypotheses of process interactions, which have been evaluated using simulation modeling. Topographic information about Titan's polar region is be based on SAR-Topography and altimetry archived on PDS, SAR-based stereo radar-grammetry, radar-sounding lake depth measurements, and superposition relationships between geomorphologic map units, which we will use to create a generalized topographic map.

Cassini↗

Searching for Grid-Forming Technologies That Do Not Impact Protection Systems: A promising technology

The design of legacy-line protection elements has been guided by the behavior of synchronous machines during faults. Because of the significant field-winding inductance and rotating mass, the magnitude, angular frequency, and phase angle of the back-electromotive force (EMF) voltage waveforms of synchronous machines remain practically constant for several hundreds of milliseconds after a fault occurs. Furthermore this has facilitated the engineering of the memory-polarization technique in mho distance elements, which has been effective for machine-dominant power grids. However, this assumption is no longer held for inverter-based resources (IBRs) because of the lack of field winding and moment of inertia in power electronics devices. Notably, the negative-sequence directional overcurrent protection and the quadrilateral distance elements have been impacted by early IBRs with grid-following (GFL) controls because they did not inject negative-sequence currents during asymmetrical faults.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Design of nematic liquid crystals to control microscale dynamics

The dynamics of small particles, both living such as swimming bacteria and inanimate, such as colloidal spheres, has fascinated scientists for centuries. If one could learn how to control and streamline their chaotic motion, that would open technological opportunities in the transformation of stored or environmental energy into systematic motion, with applications in micro-robotics, transport of matter, guided morphogenesis. This review presents an approach to command microscale dynamics by replacing an isotropic medium with a liquid crystal. Orientational order and associated properties, such as elasticity, surface anchoring, and bulk anisotropy, enable new dynamic effects, ranging from the appearance and propagation of particle-like solitary waves to self-locomotion of an active droplet. By using photoalignment, the liquid crystal can be patterned into predesigned structures. In the presence of the electric field, these patterns enable the transport of solid and fluid particles through nonlinear electrokinetics rooted in anisotropy of conductivity and permittivity. Director patterns command the dynamics of swimming bacteria, guiding their trajectories, polarity of swimming, and distribution in space. This guidance is of a higher level of complexity than a simple following of the director by rod-like microorganisms. Namely, the director gradients mediate hydrodynamic interactions of bacteria to produce an active force and collective polar modes of swimming. The patterned director could also be engraved in a liquid crystal elastomer. When an elastomer coating is activated by heat or light, these patterns produce a deterministic surface topography. The director gradients define an activation force that shapes the elastomer in a manner similar to the active stresses triggering flows in active nematics. Finally, the patterned elastomer substrates could be used to define the orientation of cells in living tissues. The liquid-crystal guidance holds a major promise in achieving the goal of commanding microscale active flows.

36 MATERIALS SCIENCE↗

Preferential Acceleration of Heavy Ions in a Spontaneously Fragmenting Flare Current Sheet

We study the ion acceleration in a mesoscale, spontaneously fragmenting flare current sheet (SFCS) characterized by the presence of a plasmoid cascade. The main subject of our investigation is to determine whether and how plasmoid cascades at intermediate scales in a fragmented current sheet of a solar flare can impact the (preferential) acceleration of specific ions. The time evolution of the SFCS is obtained from high-resolution 2.5D MHD simulations. The ion trajectories (in the background fields resulting from the MHD model), energies, and pitch angles are calculated using a relativistic test-particle code based on the half-acceleration–rotation–half-acceleration method. For light ions, the main acceleration effects of electromagnetic fields within the SFCS are analyzed using the guiding center approximation. We identify regions with the most-efficient ion acceleration within the SFCS, the accelerator efficiency, and spectra of the accelerated ions. The influence of the charge-to-mass ratio on ion behavior is also studied and resulting ion abundances are compared with observational data. The main ion acceleration takes place in the regions with a strong polarization term, which is part of the first-order Fermi acceleration. Because the term is mass dependent, heavier ions undergo preferential acceleration. The ion energy spectra, abundance-enhancement factors, and differential fluxes, obtained from the model, exhibit power-law profiles, in agreement with observed solar energetic particle events. Nonetheless, the obtained slopes for the abundance-enhancement factor do not exactly match the observed data. The computed slopes and profiles are not sensitive to changes in the initial plasma temperature.

David Kramoliš↗

Searching for ternary magnetic Zr–Fe–B compounds through deep machine learning

We use deep machine learning (ML) combined with first-principles calculations to search for energetically favorable ternary magnetic zirconium–iron borides. We show that an iterative ML approach enables efficient screening of vast structural libraries, effectively selecting promising candidates for subsequent first-principles investigations. Twenty-two new Fe-rich ternary compounds with formation energies within 60 meV atom −1 above the known ternary convex hull and with magnetic polarization larger than 0.6 T are identified, among which ten structures exhibit significant uniaxial anisotropy with magnetocrystalline anisotropy constant K 1 ⩾ 0.8 MJ m −3 , including a Zr 2 Fe 14 B phase. Such an ML-guided approach dramatically accelerates the discovery of rare-earth-free permanent magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

New Laboratory and Astrophysical Probes of Physics Beyond the Standard Model (Final Technical Report)

The first of these directions centers on new ideas in dark matter detection. As experimental scrutiny narrows the window for new physics at the weak scale, it has become apparent that the solution to the dark matter mystery may not reside there. Theoretical developments such as the hidden sector/valley paradigm have, at the same time, shown that compelling theories of dark matter reside below the weak scale. Searching for dark matter at lower mass scales requires looking beyond the current paradigm of dark matter direct detection based on nuclear recoils. It is the goal of this project to provide new ideas to guide the experimental program looking for light dark matter. I am actively proposing ideas for detecting dark matter as light as a meV, well beyond the current focus of GeV-TeV scale dark matter. Some of the ideas I have proposed, such as superconducting, superfluid, and polar material targets, are actively being developed into experiments. My group will provide the relevant calculations to determine dark matter reach, providing crucial input to experiment on which targets should be developed. We will also provide an effective field theory framework to understand which types of experiments are most sensitive to each interaction type. The second of these directions is on probes of dark matter substructure as a mean to constrain, or observe, models of dark matter. The standard ΛCDM paradigm assumes that the dark matter density perturbations are adiabatic, scale invariant, and produced during inflation. However, many standard models of dark matter will produce modifications of this prediction, such as axion models with symmetry broken below the inflationary scale. Remarkably, we have limited direct measurements of the dark matter clumpiness at mass scales below dwarf galaxies. This allows for the possibility of observing modifications from vanilla ΛCDM due to particle dynamics. In many cases, simulations of dark matter structure in the presence of non-scale invariant fluctu- ations are understudied or completely lacking. I plan to develop both theoretical predictions for small scale structure in models with additional matter power on small scales, as well as observa- tional probes of small scale halos or clumps. One idea I have been recently focused on is pulsar timing, though my group will pursue a variety of lensing and astrometric probes. Lastly, the most risky direction involves spacetime fluctuations from quantum gravity. I showed that if one assumes that metric fluctuations in the Minkowski vacuum, at a surface separating a region in and out of causal contact (which we call a “horizon”), are determined by standard thermodynamic considerations at horizon, these metric fluctuations are large enough to observe in an interferometer with similar sensitivity to LIGO. In a follow-up paper we showed that these assumption holds for the vacuum in AdS/CFT. In future work, I plan to connect this work to recent soft graviton results, to frame this work in a concrete Randall-Sundrum model, and to work out concrete phenomenological predictions from the model. This work unquestionably takes a less trodden path, and works well as part of a well-rounded portfolio of less and more risky ideas. Particle physics is currently at a juncture which requires bold exploration of qualitatively new directions. This proposal outlines some of my plans over the coming years in these directions, leaving room also for surprises.

79 ASTRONOMY AND ASTROPHYSICS↗

A Waveguide-coupled Thermally-isolated Radiometric Source

The design and validation of a dual polarization source for waveguide-coupled millimeter and sub-millimeter wave cryogenic sensors is presented. The thermal source is a waveguide mounted absorbing conical dielectric taper. The absorber is thermally isolated with a kinematic suspension that allows the guide to be heat sunk to the lowest bath temperature of the cryogenic system. This approach enables the thermal emission from the metallic waveguide walls to be subdominant to that from the source. The use of low thermal conductivity Kevlar threads for the kinematic mount effectively decouples the absorber from the sensor cold stage. Hence, the absorber can be heated to significantly higher temperatures than the sensor with negligible conductive loading. The kinematic suspension provides high mechanical repeatability and reliability with thermal cycling. A 33-50 GHz blackbody source demonstrates an emissivity of 0.999 over the full waveguide band where the dominant deviation from unity arises from the waveguide ohmic loss. The observed thermal time constant of the source is 40 s when the absorber temperature is 15 K. The specific heat of the lossy dielectric MF-117 is well approximated by Cv(T) = 0.12 T(exp 2.06) mJ/g/K between 3.5 K and 15 K.

Rostem, Karwan↗

Cosolvent-tuned interactions in ionic liquids: A vibrational and quantum-chemical study of ethylene glycol ratio effects

Ionic liquids (ILs) are attractive media for CO 2 capture but remain limited by viscosity and cost. Blending ILs with ethylene glycol (EG) is a practical route to mitigate these constraints, yet the molecular origins of cosolvent effects and their dependence on composition are not well resolved. We combine Fourier-transform infrared (FT-IR) spectroscopy with quantum-chemical (DFT) analysis to elucidate how the IL:EG molar ratio modulates intermolecular interactions and electronic structure. Computed vibrational frequencies enable mode assignment and deconvolution of overlapping bands, revealing systematic, ratio-dependent shifts and broadenings in (i) EG O–H stretching, (ii) cation and EG C–H stretchings (imidazolium C2–H, C4–H, C5–H, methyl and ethyl groups, -CH2 of EG), (iii) anion signature modes (e.g., CN motifs), and (iv) EG C–O and C–C stretchings, consistent with the redistribution of hydrogen-bonding networks. Molecular electrostatic potential (MESP) maps quantify attenuation of extreme potential regions with increasing EG, indicating progressive screening of cation–anion electrostatic interactions. Quantum Theory of Atoms in Molecules (QTAIM) identifies emergent bond critical points between EG and the IL ions, while Reduced Density Gradient–Noncovalent Interaction (RDG–NCI) analysis differentiates strong directional hydrogen bonds from dispersive contacts across compositions. Together, these results show that EG fraction controls a switch from predominantly ion–ion to mixed ion–EG coordination, altering local polarity and polarizability that underlie the observed FT-IR trends. The framework provides composition–structure–spectrum relationships that can guide rational selection of IL:EG ratios to balance favorable molecular interactions with practical performance targets in scalable CO 2 capture systems.

DAC↗

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗

Supercritical flow about a thick circular-arc airfoil

The supercritical flow about a biconvex circular-arc airfoil is being thoroughly documented at Ames Research Center in order to provide experimental test cases suitable for guiding and evaluating current and future computer codes. The effects of angle of attack, effects of leading and trailing-edge splitter plates, additional unsteady pressure fluctuation (buffeting) measurements and glow-field shadowgraphs, and application of an oil-film technique to display separated-wake streamlines were studied. Computed and measured pressure distributions for steady and unsteady flows, using a recent computer code representative of current methodology, are compared. It was found that the numerical solutions are often fundamentally incorrect in that only strong (shock-polar terminology) shocks are captured, whereas experimentally, both strong and weak shock waves appear.

Mcdevitt, J. B.↗

The Effect of Periodic Spatial Perturbations on the Emission Rates of Quantum Dots near Graphene Platforms

The quenching of fluorescence (FL) at the vicinity of conductive surfaces and, in particular, near a 2-D graphene layer has become an important biochemical sensing tool. The quenching is attributed to fast non-radiative energy transfer between a chromophore (here, a Quantum Dot, QD) and the lossy graphene layer. Increased emission rate is also observed when the QD is coupled to a resonator. Here, we combine the two effects in order to control the emission lifetime of the QD. In our case, the resonator was defined by an array of nano-holes in the oxide substrate underneath a graphene surface guide. At resonance, the surface mode of the emitted radiation is concentrated at the nano-holes. Thus, the radiation of QD at or near the holes is spatially correlated through the hole-array’s symmetry. We demonstrated an emission rate change by more than 50% as the sample was azimuthally rotated with respect to the polarization of the excitation laser. In addition to an electrical control, such control over the emission lifetime could be used to control Resonance Energy Transfer (RET) between two chromophores.

36 MATERIALS SCIENCE↗

The inference of vector magnetic fields from polarization measurements with limited spectral resolution

A method is presented for recovery of the vector magnetic field and thermodynamic parameters from polarization measurement of photospheric line profiles measured with filtergraphs. The method includes magneto-optic effects and may be utilized on data sampled at arbitrary wavelengths within the line profile. The accuracy of this method is explored through inversion of synthetic Stokes profiles subjected to varying levels of random noise, instrumental wave-length resolution, and line profile sampling. The level of error introduced by the systematic effect of profile sampling over a finite fraction of the 5 minute oscillation cycle is also investigated. The results presented here are intended to guide instrumental design and observational procedure.

Lites, B. W.↗

Ra: The Sun for Science and Humanity

To guide the development of the Ra Strategic Framework, we defined scientific and applications objectives. For our primary areas of scientific interest, we choose the corona, the solar wind, the Sun's effect on the Earth, and solar theory and model development. For secondary areas of scientific interest, we selected sunspots, the solar constant, the Sun's gravitational field, helioseismology and the galactic cosmic rays. We stress the importance of stereoscopic imaging, observations at high spatial, spectral, and temporal resolutions, as well as of long duration measurements. Further exploration of the Sun's polar regions is also important, as shown already by the Ulysses mission. From an applications perspective, we adopted three broad objectives that would derive complementary inputs for the Strategic Framework. These were to identify and investigate: possible application spin-offs from science missions, possible solar-terrestrial missions dedicated to a particular application, and possible future applications that require technology development. The Sun can be viewed as both a source of resources and of threats. Our principal applications focus was that of threat mitigation, by examining ways to improve solar threat monitoring and early warning systems. We compared these objectives to the mission objectives of past, current, and planned international solar missions. Past missions (1962-1980) seem to have been focused on improvement of scientific knowledge, using multiple instrument spacecraft. A ten year gap followed this period, during which the results from previous missions were analyzed and solar study programmes were prepared in international organizations. Current missions (1990-1996) focus on particular topics such as the corona, solar flares, and coronal mass ejections. In planned missions, Sun/Earth interactions and environmental effects of solar activity are becoming more important. The corona is the centre of interest of almost all planned missions. It seems that no international long-term strategy has yet been adopted. For these plans the number of necessary future missions can be reduced and the onboard instrumentation can be optimized by performing a comparative analysis. The study of the corona must be done from different observing locations, orbits closer to the Sun, and by different means. The Cluster mission replacement is in progress; however, if the replacement is not implemented, the ISTP programme will fade after 1998. Furthermore, the physics of the Sun's interior should be emphasized more in the Mid- and Far-Term programmes. Finally, more emphasis should be placed on monitoring space weather and forecasting Sun/Earth interactions.

Source record↗

Ultrapotent influenza hemagglutinin fusion inhibitors developed through SuFEx-enabled high-throughput medicinal chemistry

Seasonal and pandemic-associated influenza strains cause highly contagious viral respiratory infections that can lead to severe illness and excess mortality. Here, we report on the optimization of our small-molecule inhibitor F0045(S) targeting the influenza hemagglutinin (HA) stem with our Sulfur-Fluoride Exchange (SuFEx) click chemistry–based high-throughput medicinal chemistry (HTMC) strategy. A combination of SuFEx- and amide-based lead molecule diversification and structure-guided design led to identification and validation of ultrapotent influenza fusion inhibitors with subnanomolar EC 50 cellular antiviral activity against several influenza A group 1 strains. X-ray structures of six of these compounds with HA indicate that the appended moieties occupy additional pockets on the HA surface and increase the binding interaction, where the accumulation of several polar interactions also contributes to the improved affinity. The compounds here represent the most potent HA small-molecule inhibitors to date. Our divergent HTMC platform is therefore a powerful, rapid, and cost-effective approach to develop bioactive chemical probes and drug-like candidates against viral targets.

Science & Technology - Other Topics↗