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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Lagrangian particle method with remeshing for tracer transport on the sphere

A Lagrangian particle method (called LPM) based on the flow map is presented for tracer transport on the sphere. The particles carry tracer values and are located at the centers and vertices of triangular Lagrangian panels. Remeshing is applied to control particle disorder and two schemes are compared, one using direct tracer interpolation and another using inverse flow map interpolation with sampling of the initial tracer density. Test cases include a moving-vortices flow and reversing-deformational flow with both zero and nonzero divergence, as well as smooth and discontinuous tracers. We examine the accuracy of the computed tracer density and tracer integral, and preservation of nonlinear correlation in a pair of tracers. Here, we compare results obtained using LPM and the Lin–Rood finite-volume scheme. An adaptive particle/panel refinement scheme is demonstrated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

A score-based diffusion model approach for adaptive learning of stochastic partial differential equation solutions

In this paper, we propose a novel framework for adaptively learning the time-evolving solutions of stochastic partial differential equations (SPDEs) using score-based diffusion models within a recursive Bayesian inference setting. SPDEs play a central role in modeling complex physical systems under uncertainty, but their numerical solutions often suffer from model errors and reduced accuracy due to incomplete physical knowledge and environmental variability. To address these challenges, we encode the governing physics into the score function of a diffusion model using simulation data and incorporate observational information via a likelihood-based correction in a reverse-time stochastic differential equation. This enables adaptive learning through iterative refinement of the solution as new data becomes available. To improve computational efficiency in high-dimensional settings, we introduce the ensemble score filter, a training-free approximation of the score function designed for real-time inference. Numerical experiments on benchmark SPDEs demonstrate the accuracy and robustness of the proposed method under sparse and noisy observations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

3D-printed poly(vinylidene fluoride)/carbon nanotube composites as a tunable, low-cost chemical vapour sensing platform

We report the production of flexible, highly-conductive poly(vinylidene flouride) (PVDF) and multi-walled carbon nanotube (MWCNT) composites as filament feedstock for 3D-printing. This account further describes, for the first-time, fused deposition modelling (FDM) derived 3D-printed objects with chemiresistive properties in response to volatile organic compounds. The typically prohibitive thermal expansion and die swell characteristics of PVDF were minimized by the presence of MWCNTs in the composites enabling straightforward processing and printing. The nanotubes form a dispersed network as characterized by helium ion microscopy, contributing to excellent conductivity (1 x 10-2 S / cm). The printed composites contain little residual metal particulate relative to parts from commercial PLA-nanocomposite material visualized by micro X-ray computed tomography (μ-CT) and corroborated with thermogravimetric analysis. Printed sensing strips, with MWCNT loadings up to 15 % mass, function as reversible vapour sensors with the strongest responses arising with organic compounds capable of readily intercalating, and subsequently swelling the PVDF matrix (acetone and ethyl acetate). A direct correlation between MWCNT concentration and resistance change was also observed, with larger responses (up to 161 % after 3 minutes) generated with decreased MWCNT loadings. These findings highlight the utility of FDM printing in generating low-cost sensors that respond strongly and reproducibly to target vapours. Furthermore, the sensors can be easily printed in different geometries, expanding their utility to wearable form factors. The proposed formulation strategy may be tailored to sense diverse sets of vapour classes through structural modification of the polymer backbone and/or functionalization of the nanotubes within the composite.

3D-Printing↗
DOE OSTI2022

Atomic structure of an FeCrMoCBY metallic glass revealed by high energy x-ray diffraction

Amorphous bulk metallic glasses with the composition Fe 48 Cr 15 Mo 14 C 15 B 6 Y 2 have been of interest due to their special mechanical and electronic properties, including corrosion resistance, high yield-strength, large elasticity, catalytic performance, and soft ferromagnetism. Here, we apply a reverse Monte Carlo technique to unravel the atomic structure of these glasses. The pair-distribution functions for various atomic pairs are computed based on the high-energy x-ray diffraction data we have taken from an amorphous sample. Monte Carlo cycles are used to move the atomic positions until the model reproduces the experimental pair-distribution function. The resulting fitted model is consistent with our ab initio simulations of the metallic glass. Our study contributes to the understanding of functional properties of Fe-based bulk metallic glasses driven by disorder effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Controlling the flow of spin and charge in nanoscopic topological insulators

Controlling the ow of spin and charge currents in topological insulators (TIs) is a crucial requirement for applications in quantum computation and spin electronics. We demonstrate that such control can be established in nanoscopic two-dimensional TIs by breaking their time reversal symmetry via magnetic defects. Furthermore, this allows for the creation of nearly fully spin-polarized charge currents, and the design of highly tunable spin diodes. Similar effects can also be realized in mesoscale hybrid structures in which TIs interface with ferro- or antiferromagnets.

Diodes↗
NASA NTRS1981

On the importance of reverse current ohmic losses in electron-heated solar flare atmospheres

The paper considers the passage of a beam of nonthermal electrons through the flaring solar atmosphere, paying particular attention to the requirement that the beam be stable to the generation of plasma turbulence. The ratio of energy losses due to reverse current ohmic heating and heating by Coulomb collisions, respectively, for the greatest flux which can pass stably through the atmosphere is computed. It is shown that this ratio is determined by the low energy cutoff of the beam, by the electron temperature of the ambient atmosphere, and by the electron to ion temperature ratio theta. It is also independent of the atmospheric density. The results show that ohmic energy losses are undoubtedly important in the initial transient state, in agreement with other authors, but that their role is debatable in the flare atmosphere, depending on the value of theta appropriate.

Emslie, A. G.↗
NASA NTRS1989

Effects of space radiation on electronic microcircuits

The single event effects or phenomena (SEP), which so far have been observed as events falling on one or another of the SE classes: Single Event Upset (SEU), Single Event Latchup (SEL) and Single Event Burnout (SEB), are examined. Single event upset is defined as a lasting, reversible change in the state of a multistable (usually bistable) electronic circuit such as a flip-flop or latch. In a computer memory, SEUs manifest themselves as unexplained bit flips. Since latchup is in general caused by a single event of short duration, the single event part of the SEL term is superfluous. Nevertheless, it is used customarily to differentiate latchup due to a single heavy charged particle striking a sensitive cell from more ordinary kinds of latchup. Single event burnout (SEB) refers usually to total instantaneous failure of a power FET when struck by a single particle, with the device shorting out the power supply. An unforeseen failure of these kinds can be catastrophic to a space mission, and the possibilities are discussed.

Kolasinski, W. A.↗
NASA NTRS2014

Magnetohydrodynamic Turbulence and the Geodynamo

The ARES Directorate at JSC has researched the physical processes that create planetary magnetic fields through dynamo action since 2007. The "dynamo problem" has existed since 1600, when William Gilbert, physician to Queen Elizabeth I, recognized that the Earth was a giant magnet. In 1919, Joseph Larmor proposed that solar (and by implication, planetary) magnetism was due to magnetohydrodynamics (MHD), but full acceptance did not occur until Glatzmaier and Roberts solved the MHD equations numerically and simulated a geomagnetic reversal in 1995. JSC research produced a unique theoretical model in 2012 that provided a novel explanation of these physical observations and computational results as an essential manifestation of broken ergodicity in MHD turbulence. Research is ongoing, and future work is aimed at understanding quantitative details of magnetic dipole alignment in the Earth as well as in Mercury, Jupiter and its moon Ganymede, Saturn, Uranus, Neptune, and the Sun and other stars.

Shebalin, John V.↗
DOE OSTI2020

Probing the Local Site Disorder and Distortion in Pyrochlore High-Entropy Oxides

High-entropy oxides (HEOs) have attracted great interest in diverse fields because of their inherent opportunities to tailor and combine materials functionalities. The control of local order/disorder in the class is by extension a grand challenge toward realizing their vast potential. In this paper, we report the first examples of pyrochlore HEOs with five M-site cations, for Nd 2 M 2 O 7 , in which the local structure has been investigated by neutron diffraction and pair distribution function (PDF) analysis. The average structure of the pyrochlores is found to be orthorhombic Imma, in agreement with radius-ratio rules governing the structural archetype. The computed PDFs from density functional theory relaxed special quasirandom structure models are compared with real space PDFs in this work to evaluate M-site order/disorder. Reverse Monte Carlo combined with ab initio molecular dynamics and Metropolis Monte Carlo simulations demonstrates that Nd 2 (Ta 0.2 Sc 0.2 Sn 0.2 Hf 0.2 Zr 0.2 ) 2 O 7 is synthesized with its M-site local to nanoscale order highly randomized/disordered, while Nd 2 (Ti 0.2 Nb 0.2 Sn 0.2 Hf 0.2 Zr 0.2 ) 2 O 7+x exhibits a strong distortion of the TiO 6 octahedron and small degree of Ti chemical short-range order (SRO) on the subnanometer scale. Calculations suggest that this may be intrinsic, energetically favored SRO rather than due to sample processing. These results offer an important demonstration that the engineered variation of participating ions in HEOs, even among those with very similar radii, provides richly diverse opportunities to control local order/disorder motifs—and therefore materials properties for future designs. This work also hints at the exquisite level of detail that may be needed in computational and experimental data analysis to guide structure–property tuning in the emerging HEO materials class.

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

Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide performance across all platforms?

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking programs. Both cloud and high-performance computing (HPC) resources have been used for large screens with molecular docking programs; while NVIDIA GPUs have dominated cloud and HPC resources, new vendors such as AMD and Intel are now entering the field, creating the problem of software portability across different GPUs. Ideally, software productivity could be maximized with portable programming models that are able to maintain high performance across architectures. While in many cases compiler directives have been used as an easy way to offload parallel regions of a CPU-based program to a GPU accelerator, they may also be an attractive programming model for providing portability across different GPU vendors, in which case the porting process may proceed in the reverse direction: from low-level, architecture-specific code to higher-level directive-based abstractions. MiniMDock is a new mini-application (miniapp) designed to capture the essential computational kernels found in molecular docking calculations, such as are used in phar-maceutical drug discovery efforts, in order to test different solutions for porting across GPU architectures. Here we extend MiniMDock to GPU offloading with OpenMP directives, and compare to performance of kernels using CUDA and HIP on NVIDIA and AMD GPUs, respectively, as well as across different compilers, exploring performance bottlenecks. We document this reverse-porting process, from highly optimized device code to a higher-level version using directives, compare code structure, and describe barriers that were overcome in this effort.

Thavappiragasam, Mathialakan↗
DOE OSTI2025

Signatures of chiral superconductivity in rhombohedral graphene

Chiral superconductors are unconventional superconducting states that break time-reversal symmetry spontaneously and typically feature Cooper pairing at non-zero angular momentum. Such states may host Majorana fermions and provide an important platform for topological physics research and fault-tolerant quantum computing. Despite intensive search and prolonged studies of several candidate systems, chiral superconductivity has remained elusive so far. Here we report the discovery of robust unconventional superconductivity in rhombohedral tetralayer and pentalayer graphene without moiré superlattice effects. We observed two superconducting states in the gate-induced flat conduction bands with T c up to 300 mK and charge density n e down to 2.4 ×10 11 cm −2 in five devices. Spontaneous time-reversal-symmetry breaking (TRSB) owing to orbital motion of the electron is found and several observations indicate the chiral nature of these superconducting states, including: (1) in the superconducting state, R xx shows magnetic hysteresis in varying out-of-plane magnetic field B ⊥ —absent from all other superconductors; (2) the superconducting states are robust against in-plane magnetic field and are developed within a spin-polarized and valley-polarized quarter-metal (QM) phase; (3) the normal states show anomalous Hall signals at zero magnetic field and magnetic hysteresis. Here, we also observed a critical B ⊥ of 1.4 T, higher than any graphene superconductivity, which indicates a strong-coupling superconductivity close to the Bardeen–Cooper–Schrieffer (BCS)–Bose–Einstein condensate (BEC) crossover. Our observations establish a pure carbon material for the study of topological superconductivity, with the promise to explore Majorana modes and topological quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Aqueous proton transfer across single-layer graphene

Proton transfer across single-layer graphene proceeds with large computed energy barriers and is therefore thought to be unfavourable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied. Here we subject single-layer graphene supported on fused silica to cycles of high and low pH, and show that protons transfer reversibly from the aqueous phase through the graphene to the other side where they undergo acid–base chemistry with the silica hydroxyl groups. After ruling out diffusion through macroscopic pinholes, the protons are found to transfer through rare, naturally occurring atomic defects. Computer simulations reveal low energy barriers of 0.61–0.75 eV for aqueous proton transfer across hydroxyl-terminated atomic defects that participate in a Grotthuss-type relay, while pyrylium-like ether terminations shut down proton exchange. Unfavourable energy barriers to helium and hydrogen transfer indicate the process is selective for aqueous protons.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗
DOE OSTI2023

Simulation of Reverse Osmosis Membrane Compaction Using Material Point Method

Reverse Osmosis (RO) is a promising technology to address the impending water-crisis in the upcoming decades. RO at high salinities and high pressures is challenging due to membrane compaction that changes its porosity and permeability. In this study, we present a simulation methodology for membrane structural mechanics to understand pore size distribution and permeability variations under high pressure. We use the material point method (MPM), that solves the solid mechanics equations in a Lagrangian framework. MPM provides many features that make it well-suited for simulating mesoporous membranes. The Lagrangian framework allows for large deformations, easy integration of constitutive models and direct import of complex geometries as particles. The spatial discretization in our MPM solver is achieved using linear or cubic-spline shape functions while the time integration is carried out using the explicit Euler method. A series of images containing detailed pore structures obtained from X-ray tomography is first converted to a collection of material points. Compressive loads are applied to the top layer of the membrane to simulate the application of pressure. The membrane deformation and pore size distribution before and after load application are reported and compared with the experimental measurements. The presentation discusses the numerical methods used, the performance of the solver on high-performance computing machines, and the results of membrane compact in detail.

compaction↗
DOE OSTI2015

Partial Shade Stress Test for Thin-Film Photovoltaic Modules: Preprint

Partial shade of monolithic thin-film PV modules can cause reverse-bias conditions leading to permanent damage. In this work, we propose a partial shade stress test for thin-film PV modules that quantifies permanent performance loss. We designed the test with the aid of a computer model that predicts the local voltage, current and temperature stress that result from partial shade. The model predicts the module-scale interactions among the illumination pattern, the electrical properties of the photovoltaic material and the thermal properties of the module package. The test reproduces shading and loading conditions that may occur in the field. It accounts for reversible light-induced performance changes and for additional stress that may be introduced by light-enhanced reverse breakdown. We present simulated and experimental results from the application of the proposed test.

14 SOLAR ENERGY↗
NASA NTRS1987

Forbidden line and H-alpha profiles in T Tauri star spectra - A probe of anisotropic mass outflows and circumstellar disks

The results of a high-resolution spectroscopic study of 10 T Tauri stars (TTS) and two Herbig emission stars are presented based on red echelle spectra including the lines of forbidden O I 6300 A, forbidden N II 6584 A, forbidden S II 6716, 6731 A, as well as H-alpha. The forbidden lines display a continuous progression of profile types. The velocity structure in the forbidden lines is critically examined and compared to computed line profiles for a number of different wind models. Constant velocity spherical or conical winds fail to reproduce the observed line profiles, which are better explained by a wind with a latitude-dependent velocity field. A prediction of the wind model correlating the velocity of the reversal at H-alpha and the forbidden line velocity structure as a function of the view angle to the star is explored. Estimates of the average densities and sizes for the TTS forbidden emission regions are presented, and mass-loss rates are computed. IRAS far-IR fluxes are used to estimate the disk sizes.

Edwards, Suzan↗
DOE OSTI2021

Toward predictive permeabilities: Experimental measurements and multiscale simulation of methanol transport in Nafion

A polymer membrane's permeability to solutes determines its suitability for various applications: a permeability value is essential for predicting performance in diverse contexts. Using aqueous methanol permeation through Nafion as an example, we describe a methodology for determining membrane permeability that accounts for boundary layer effects and the possibility of swelling. For the materials and apparatus used herein, analysis of a permeance measurement and computational fluid dynamics simulations show that the mass transfer boundary layer is on the order of ones to tens of microns. Additionally, the data are used to develop and validate a multiscale model describing solute permeation through a hydrated membrane as a series of physical mechanistic steps: reversible adsorption from solution at the membrane interface, diffusion driven by a concentration gradient within the membrane, and reversible desorption into solution at the opposite membrane interface. The validated model is used to predict methanol transport across a solar-driven CO 2 reduction device and to assess the impact of polymer changes on the measured value. The approach of combining experimental data, computational fluid dynamics, and the mechanistic multiscale model is expected to provide more accurate analysis of membrane permeation data in cases with polymer swelling or unusual device geometries, among others.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Improved temperature dependence of rate coefficients for rotational state-to-state transitions in H 2 O + H 2 O collisions

Aims. We present an improved database of temperature-dependent rate coefficients for rotational state-to-state transitions in H 2 O + H 2 O collisions. The database includes 231 transitions between the lower para-states of H 2 O and 210 transitions between its lower ortho-states (up toj= 7) and can be employed in cometary and planetary applications up to the temperature of 1000 K. Methods. We developed and applied a new general method that allows the generation of rate coefficients for excitation and quenching processes that automatically satisfy the principle of microscopic reversibility and also helps to cover the range of low collision energies by interpolation of cross sections between the process threshold and the computed data points. Results. We find that in the range of intermediate temperatures, 150

Astronomy & Astrophysics↗