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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Uncovering turbulent plasma dynamics via deep learning from partial observations

One of the most intensely studied aspects of magnetic confinement fusion is edge plasma turbulence which is critical to reactor performance and operation. Drift-reduced Braginskii two-fluid theory has for decades been widely applied to model boundary plasmas with varying success. Towards better understanding edge turbulence in both theory and experiment, we demonstrate that a novel multi-network physics-informed deep learning framework constrained by partial differential equations can accurately learn turbulent fields consistent with the two-fluid theory from partial observations of electron pressure which is not otherwise possible using conventional equilibrium models. Furthermore, this technique presents a novel paradigm for the advanced design of plasma diagnostics and validation of magnetized plasma turbulence theories in challenging thermonuclear environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Uncovering turbulent plasma dynamics via deep learning from partial observations

One of the most intensely studied aspects of magnetic confinement fusion is edge plasma turbulence which is critical to reactor performance and operation. Drift-reduced Braginskii two-fluid theory has for decades been widely applied to model boundary plasmas with varying success. Towards better understanding edge turbulence in both theory and experiment, we demonstrate that a novel multi-network physics-informed deep learning framework constrained by partial differential equations can accurately learn turbulent fields consistent with the two-fluid theory from partial observations of electron pressure which is not otherwise possible using conventional equilibrium models. This technique presents a novel paradigm for the advanced design of plasma diagnostics and validation of magnetized plasma turbulence theories in challenging thermonuclear environments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

Design and dynamic testing of an instrumented spacecraft component

Details relating to the design and subsequent vibration and shock tests of a spacecraft component for a severe vibration and shock environment are presented. The design process and analysis method involve the use of finite element analysis coupled with the Modal Strain Energy method with risk graphs to determine the adequacy of the design. The vibration levels experienced by box parts are reduced by the application of passive constrained layer viscoelastic treatments that significantly improve component reliability. All significant internal components were fully instrumented in both the random vibration and shock tests, the latter being done on a mechanical impact pyro simulator. Correlation between analysis and test data is good, validating the modeling and analysis techniques.

Dwyer, Thomas J.↗
DOE OSTI2025

Reversible Ferroelectric Polarization Modulation of Chiral Molecular Ferroelectrics by Circularly Polarized Light

Abstract The optical modulation of ferroelectric polarization constitutes a transformative, non‐contact strategy for the precise manipulation of ferroelectric properties, heralding advancements in optically stimulated ferroelectric devices. Despite its potential, progress in this domain is constrained by material limitations and the intricate nature of the underlying mechanisms. Recent studies have achieved efficient regulation of ferroelectric polarization and thermal conductivity in chiral ferroelectric thin films through the application of left‐ and right‐handed circularly polarized light (LCP and RCP). Differential absorption of circularly polarized light (CPL) induces nonequilibrium carrier dynamics, generating distinctive interfacial electrostatic fields that enable precise control of ultrathin ferroelectric films. For (R)‐BINOL−DIPASi and (S)‐BINOL−DIPASi (C 26 H 26 O 2 Si), polarization changes surpass 23%, exhibiting opposite response under LCP and RCP excitation. In R chiral films, remnant polarization decreases from 1.05 µC cm − 2 under LCP to 0.85 µC cm − 2 under RCP, whereas in S chiral films, polarization increases from 0.85 µC cm − 2 under LCP to 0.98 µC cm − 2 under RCP. This reversible modulation facilitates reliable switching between ON and OFF states, presenting the potential of chiral ferroelectric materials for flexible, high‐speed integrated photonic sensor technologies.

Chemistry↗
DOE OSTI2021

Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network Potentials

Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on the maximally localized Wannier functions of the equilibrated trajectory at the SCAN0 level. The structural, dynamic, and electric properties of water were analyzed. The hydrogen-bond structures, density, infrared spectra, diffusion coefficients, and dielectric constants of water, in the electronic ground state, are computed by using a large simulation box and long simulation time. For the properties involving electronic excitations, we apply the GW approximation within many-body perturbation theory to calculate the quasiparticle density of states and bandgap of water. Compared to the SCAN functional, mixing exact exchange mitigates the self-interaction error in the meta-generalized-gradient approximation and further softens liquid water toward the experimental direction. For most of the water properties, the SCAN0 functional shows a systematic improvement over the SCAN functional. However, some important discrepancies remain. The H-bond network predicted by the SCAN0 functional is still slightly overstructured compared to the experimental results.

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

Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking

Semiconducting conjugated polymers bearing glycol side chains can simultaneously transport both electronic and ionic charges with high charge mobilities, making them ideal electrode materials for a range of bioelectronic devices. However, heavily glycolated conjugated polymer films have been observed to swell irreversibly when subjected to an electrochemical bias in an aqueous electrolyte. The excessive swelling can lead to the degradation of their microstructure, and subsequently reduced device performance. An effective strategy to control polymer film swelling is to copolymerize glycolated repeat units with a fraction of monomers bearing alkyl side chains, although the microscopic mechanism that constrains swelling is unknown. Here we investigate, experimentally and computationally, a series of archetypal mixed transporting copolymers with varying ratios of glycolated and alkylated repeat units. Experimentally we observe that exchanging 10% of the glycol side chains for alkyl leads to significantly reduced film swelling and an increase in electrochemical stability. Through molecular dynamics simulation of the amorphous phase of the materials, we observe the formation of polymer networks mediated by alkyl side-chain interactions. When in the presence of water, the network becomes increasingly connected, counteracting the volumetric expansion of the polymer film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Geometrical evidence for dark matter: X-ray constraints on the mass of the elliptical galaxy NGC 720

We describe (1) a new test for dark matter and alternate theories of gravitation based on the relative geometries of the X-ray and optical surface brightness distributions and an assumed form for the potential, of the optical light, (2) a technique to measure the shapes of the total gravitating matter and dark matter of an ellipsoidal system which is insensitive to the precise value of the temperature of the gas and to modest temperature gradients, and (3) a new method to determine the ratio of dark mass to stellar mass that is dependent on the functional forms for the visible star, gas and dark matter distributions, but independent of the distance to the galaxy or the gas temperature. We apply these techniques to X-ray data from the ROSAT Position Sensitive Proportional Counter (PSPC) of the optically flattened elliptical galaxy NGC 720; the optical isophotes have ellipticity epsilon approximately 0.40 extending out to approximately 120 sec. The X-ray isophotes are significantly elongated, epsilon = 0.20-0.30 for semimajor axis a approximately 100 sec. The major axes of the optical and X-ray isophotes are misaligned by approximately 30 deg +/- 15 deg. Spectral analysis of the X-ray data reveals no evidence of temperature gradients or anisotropies and demonstrates that a single-temperature plasma (T approximately 0.6 keV) having subsolar heavy element abundances and a two-temperature model having solar abundances describe the spectrum equally well. Considering only the relative geometries of the X-ray and optical surface brightness distributions and an assumed functional form for the potential of the optical light, we conclude that matter distributed like the optical light cannot produce the observed ellipticities of the X-ray isophotes, independent of the gas pressure, the gas temperature, and the value of the stellar mass; this comparison assumes a state of quasi-hydrostatic equilibrium so that the three-dimensional surfaces of the gas emissivity trace the three-dimensional isopotential surfaces -- we discuss the viability of this assumption for NGC 720. Milgrom's Modification of Newtonian Dynamics (MOND) cannot dispel this manifestation of dark matter. Hence, geometrical considerations require, without mention of pressure or temperature, the presence of an extended, massive dark matter halo in NGC 720. Employing essentially the technique of Buote & Canizares (1992; Buote 1992) we use the shape of the X-ray surface brightness to constrain the shape of the total gravitating matter. The total matter is modeled as either an oblate or prolate spheriod of constant shape and orientation having either a Ferrers (rho approximately r(exp -n)) or Hernquist density. Assuming the X-ray gas is in hydrostatic equilibrium, we construct a model X-ray gas distribution for various temperature profiles. We determine the ellipticity of the total gravitating matter to be epsilon approximately 0.50-0.70. Using the single-temperature model we estimate a total mass approximately (0.41-1.4) x 10(exp 12) h(sub 80) solar mass interior to the ellipsoid of semimajor axis 43.6 h(sub 80) kpc. Ferrers densities as steep as r(exp -3) do not fit the data, but the r(exp -2) and Hernquist models yield excellent fits. We estimate the mass distributions of the stars and the gas and fit the dark matter directly. For a given gas equation of state and functional forms for the visible stars, gas, and dark matter, these models yield a distance-independent and temperature-independent measurement of the ratio of dark mass to stellar mass M(sub DM)/M(sub stars). We estimate a minimum M(sub DM)/M(sub stars) greater than or equal to 4 which corresponds to a total mass slightly greater than that derived from the single-temperature models for distance D = 20h(sub 80) Mpc.

Buote, David A.↗
NASA NTRS1972

Equatorial radius of the earth: A dynamical determination

An interesting variation on the familiar method of determining the earth's equatorial radius a sub e, from a knowledge of the earth's equatorial gravity is suggested. The value of equatorial radius thus found is 6378,142 + or - 5 meters. The associated parameters are GM = 3,986008 + or - 4 X 1014 cu cm/sec/sec which includes the relative mass of atmosphere approximately 0.000001 x GM, the equatorial gravity gamma sub e = 978,030.9 milligals (constrained in this solution by the Potsdam Correction of 13.67 milligals as the Potsdam Correction is more directly, or less indirectly, measurable than the equatorial gravity) and an ellipsoidal flattening of f = 1/298.255.

Khan, M. A.↗
DOE OSTI2022

Cosmic rays in molecular clouds probed by H 2 rovibrational lines

Context. Low-energy cosmic rays (<1 TeV) play a fundamental role in the chemical and dynamical evolution of molecular clouds, as they control the ionisation, dissociation, and excitation of H 2 . Their characterisation is therefore important both for the interpretation of observations and for the development of theoretical models. However, the methods used so far for estimating the cosmic-ray ionisation rate in molecular clouds have several limitations due to uncertainties in the adopted chemical networks. Aims. Here, we refine and extend a previously proposed method to estimate the cosmic-ray ionisation rate in molecular clouds by observing rovibrational transitions of H 2 at near-infrared wavelengths, which are mainly excited by secondary cosmic-ray electrons. Methods. Combining models of interstellar cosmic-ray propagation and attenuation in molecular clouds with the rigorous calculation of the expected secondary electron spectrum and updated electron-H 2 excitation cross sections, we derive the intensity of the four H 2 rovibrational transitions observable in cold dense gas: (1—0)O(2), (1—0)Q(2), (1—0)S(0), and (1—0)O(4). Results. The proposed method allows the estimation of the cosmic-ray ionisation rate for a given observed line intensity and H 2 column density. We are also able to deduce the shape of the low-energy cosmic-ray proton spectrum impinging upon the molecular cloud. In addition, we present a look-up plot and a web-based application that can be used to constrain the low-energy spectral slope of the interstellar cosmic-ray proton spectrum. We finally comment on the capability of the James Webb Space Telescope to detect these near-infrared H 2 lines, which will make it possible to derive, for the first time, spatial variation in the cosmic-ray ionisation rate in dense gas. Besides the implications for the interpretation of the chemical-dynamic evolution of a molecular cloud, it will finally be possible to test competing models of cosmic-ray propagation and attenuation in the interstellar medium, as well as compare cosmic-ray spectra in different Galactic regions

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Measurement of $\nu_\mu$ CC Interactions With Two-Proton Final State in MINERvA

This dissertation presents a measurement of charged–current (CC) muon–neutrino interactions with exactly two protons and no pions in the final state (CC~$2p\,0\pi$), using data collected by the MINERvA detector in the NuMI medium–energy beam at Fermilab. Such two–proton topologies are a sensitive probe of nuclear dynamics in the few–GeV regime, including multi–nucleon correlations (npnh, notably $2p2h$) and intranuclear final–state interactions (FSI) such as pion absorption and nucleon rescattering. A precise experimental characterization of these processes is essential both for neutrino–interaction theory and for reducing systematic uncertainties in oscillation experiments that rely on accurate modeling of neutrino–nucleus interactions. Events are selected by requiring a $\nu_\mu$ CC interaction with a reconstructed $\mu^-$ and two proton tracks originating from a common vertex in MINERvA’s finely segmented scintillator tracker, with no reconstructed mesons. Muon charge and momentum are constrained by matching to the MINOS Near Detector, while proton identification exploits energy–loss profiles and stopping–proton features. Backgrounds from pion–producing channels that enter the signal region through FSI or reconstruction effects are constrained with data–driven sidebands (Michel–electron and isolated–cluster “blob” samples) and tuned via a simultaneous fit across signal and sideband regions. To correct detector resolution and acceptance effects, the analysis employs iterative Bayesian unfolding with extensive validation: statistical pseudo–experiments, and robustness checks against generator systematic “universes” and additional strong shape warps. Single–differential cross sections are reported for three observables tailored to the two–proton final state: the opening–angle cosine $\cos\!\left(\theta_{pp}\right)$, the leading–proton momentum, and the subleading–proton momentum. Systematic uncertainties include contributions from neutrino flux, interaction modeling (e.g., npnh and resonance parameters, pion FSI), and detector response (calibration, reconstruction efficiencies). The resulting distributions provide targeted constraints on the interplay of multi–nucleon dynamics and FSI that shape CC~$2p\,0\pi$ final states on hydrocarbon. Comparisons to modern GENIE–based simulations highlight kinematic regions where model components require refinement. These measurements thus inform generator tuning and improve the reliability of neutrino–energy reconstruction strategies for current and future long–baseline oscillation programs.

Syrotenko, Vladyslav S. [Tufts U.]↗
DOE OSTI2025

Self-Assembled Oligomers Facilitate Amino Acid-Driven CO 2 Capture at the Air–Aqueous Interface

Direct air capture of CO 2 using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO 2 through the air–aqueous interface. Our recent study showed a marked improvement in CO 2 capture by introducing CO 2 -permeable oligo-dimethylsiloxane (ODMS-MIM + ) oligomers with cationic (imidazolium, MIM + ) headgroups. Here, in this work, we have employed all-atom molecular dynamics simulations in combination with subensemble analysis using network theory to provide a detailed molecular picture of the behavior of CO 2 and the glycinate anions (Gly – ) at the ODMS-MIM + decorated air–aqueous interfaces. We show that the cationic head groups of the surfactants enhance the concentration and lifetime of Gly – in the interfacial region, while ODMS tails promote the physisorption of CO 2 in the interfacial region. Together, these two factors increase the effective region of contact and the probability of interactions between CO 2 and Gly – compared to that of the pure air–aqueous interface. The fundamental insights gained in this work establish essential foundations for developing hybrid systems with oligomer-decorated interfaces to maximize the overall CO 2 capture rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reduced Complexity Model Intercomparison Project Phase 2: Synthesizing Earth System Knowledge for Probabilistic Climate Projections

Abstract Over the last decades, climate science has evolved rapidly across multiple expert domains. Our best tools to capture state‐of‐the‐art knowledge in an internally self‐consistent modeling framework are the increasingly complex fully coupled Earth System Models (ESMs). However, computational limitations and the structural rigidity of ESMs mean that the full range of uncertainties across multiple domains are difficult to capture with ESMs alone. The tools of choice are instead more computationally efficient reduced complexity models (RCMs), which are structurally flexible and can span the response dynamics across a range of domain‐specific models and ESM experiments. Here we present Phase 2 of the Reduced Complexity Model Intercomparison Project (RCMIP Phase 2), the first comprehensive intercomparison of RCMs that are probabilistically calibrated with key benchmark ranges from specialized research communities. Unsurprisingly, but crucially, we find that models which have been constrained to reflect the key benchmarks better reflect the key benchmarks. Under the low‐emissions SSP1‐1.9 scenario, across the RCMs, median peak warming projections range from 1.3 to 1.7°C (relative to 1850–1900, using an observationally based historical warming estimate of 0.8°C between 1850–1900 and 1995–2014). Further developing methodologies to constrain these projection uncertainties seems paramount given the international community's goal to contain warming to below 1.5°C above preindustrial in the long‐term. Our findings suggest that users of RCMs should carefully evaluate their RCM, specifically its skill against key benchmarks and consider the need to include projections benchmarks either from ESM results or other assessments to reduce divergence in future projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Evaluating the Potential and Challenges of an Uncertainty Quantification Method for Long Short–Term Memory Models for Soil Moisture Predictions

Recently, recurrent deep networks have shown promise to harness newly available satellite–sensed data for long–term soil moisture projections. However, to be useful in forecasting, deep networks must also provide uncertainty estimates. Here we evaluated Monte Carlo dropout with an input–dependent data noise term (MCD+N), an efficient uncertainty estimation framework originally developed in computer vision, for hydrologic time series predictions. MCD+N simultaneously estimates a heteroscedastic input–dependent data noise term (a trained error model attributable to observational noise) and a network weight uncertainty term (attributable to insufficiently constrained model parameters). Although MCD+N has appealing features, many heuristic approximations were employed during its derivation, and rigorous evaluations and evidence of its asserted capability to detect dissimilarity were lacking. To address this, we provided an in–depth evaluation of the scheme's potential and limitations. We showed that for reproducing soil moisture dynamics recorded by the Soil Moisture Active Passive (SMAP) mission, MCD+N indeed gave a good estimate of predictive error, provided that we tuned a hyperparameter and used a representative training data set. The input–dependent term responded strongly to observational noise, while the model term clearly acted as a detector for physiographic dissimilarity from the training data, behaving as intended. However, when the training and test data were characteristically different, the input–dependent term could be misled, undermining its reliability. Additionally, due to the data–driven nature of the model, data noise also influences network weight uncertainty, and therefore the two uncertainty terms are correlated. Altogether, this approach has promise, but care is needed to interpret the results.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Spatiotemporal Controls on the Delivery of Dissolved Organic Matter to Streams Following a Wildfire

Warmer and drier climate has contributed to increased occurrence of large, high severity wildfires in the Pacific Northwest, drawing concerns for water quality and ecosystem recovery. While nutrient fluxes generally increase post-fire, the composition of organic matter (OM) transported to streams immediately following a fire is poorly constrained, yet can play an integral role in downstream water quality and biogeochemistry. Here, we quantified the spatiotemporal patterns of dissolved OM (DOM) chemistry for five streams burned by wildfires in Oregon, USA in 2020. We sampled over a 24-hour storm event one month after the fire, revealing variable temporal behavior in DOM dynamics. DOM chemistry was directly related with burn severity spatially. Specifically, nitrogen and aromatic character of DOM increased in streams burned at greater severity. Our results suggest a spatial overprinting of DOM dynamics immediately following fire activity and highlight a key gap in our knowledge of post-fire DOM transport to streams.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Polymorphism of gold under laser-based ramp compression to 690 GPa

The high-pressure behavior and polymorphism of gold has attracted strong recent interest from theory as well as from both static and dynamic experiments. In this study, gold was dynamically ramp-compressed to 690 GPa via laser ablation using the Omega Laser Facility (U. Rochester) in order to investigate the stability regions of this noble metal's polymorphs. Here, stresses were determined from measurements of surface or interface velocities by laser interferometry. In situ X-ray diffraction was carried out to constrain the structure and density. The ambient face-centered-cubic (fcc) phase was observed at 162 GPa, followed by a mixed phase region consisting of the fcc and body-centeredcubic (bcc). The presence of only the bcc phase was observed between 377 and 690 GPa. Our results are consistent with recent shock compression experiments and demonstrate that gold transforms to the bcc phase under conditions of both ramp and shock loading.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

SENTRA: A Modular Computational Graph Framework for Critical Mineral and Materials Supply Chains: Part I: Network Construction Latent-Quantity Estimation, and Temporal Graph Forecasting

Global supply chains for critical minerals and materials are complex, evolving networks of countries, products, production stages, and trade relationships. Existing analytical approaches are limited by fragmented data and static network representations that do not capture the dynamic production dependencies linking raw materials, intermediate products, and final goods across multiple countries. Trade and production statistics provide only a partial view of domestic production, inventories, and material flows, making it difficult to identify indirect sourcing pathways, hidden dependencies, and embedded foreign exposures. This paper introduces the Supply Chain Exposure Network Tracking and Risk Assessment (SENTRA) framework, a modular graph-based computational framework for constructing, analyzing, and forecasting dynamic supply chain networks. As the first paper in a three-part methodological series, it establishes the computational foundation of SENTRA by constructing a temporal attributed multi-relational graph whose nodes represent product–country pairs and whose edges encode observed trade and within-country value-chain relationships. Statistical estimation and constrained optimization recover latent production, final demand, and product input dependency coefficients while enforcing economic accounting constraints. Graph-derived exposure measures quantify direct, transshipment, value-chain, and multi-hop supply chain dependencies independently of the forecasting model. A temporal graph forecasting architecture based on a relational graph neural network then forecasts the evolution of the graph under mass-balance constraints with distribution-free conformal uncertainty quantification. Validation on the global aluminum supply chain shows that the learned graph representations recover economically meaningful supply chain structure, accurately forecast out-of-sample trade relationships, and produce well-calibrated prediction intervals. Subsequent papers apply this computational foundation to exposure assessment, disruption analysis, and scenario-based policy analysis, and extend the framework to multimaterial supply chain modeling and decision support.

36 MATERIALS SCIENCE↗
NASA NTRS1987

Development of a two-dimensional zonally averaged statistical-dynamical model. II - The role of eddy momentum fluxes in the general circulation and their parameterization

The role of eddy momentum fluxes in the general circulation was investigated using a two-dimensional zonally averaged statistical-dynamical model described by Yao and Stone (1987), which is almost two orders of magnitude faster than the three-dimensional climate model of Hansen et al. (1983). Results show that the vertical structure of the meridional eddy flux has relatively little impact on the general circulation, presumably because the vertical structure is strongly constrained by the thermal wind relation and surface friction. On the other hand, it was found that, in order to simulate accurately the general circulation and its response to climate changes, parameterization of the vertically integrated meridional eddy flux of angular momentum is necessary. A new parameterization of this eddy momentum transport was carried out, which is intended to represent the transport due to large-scale transient eddies arising from baroclinic instability.

Stone, Peter H.↗