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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 1,153 records · Page 64

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NASA NTRS2010

High-resolution, continuous field-of-view (FOV), non-rotating imaging system

A high resolution CMOS imaging system especially suitable for use in a periscope head. The imaging system includes a sensor head for scene acquisition, and a control apparatus inclusive of distributed processors and software for device-control, data handling, and display. The sensor head encloses a combination of wide field-of-view CMOS imagers and narrow field-of-view CMOS imagers. Each bank of imagers is controlled by a dedicated processing module in order to handle information flow and image analysis of the outputs of the camera system. The imaging system also includes automated or manually controlled display system and software for providing an interactive graphical user interface (GUI) that displays a full 360-degree field of view and allows the user or automated ATR system to select regions for higher resolution inspection.

Huntsberger, Terrance L.↗

DOE OSTI2011

Hard exclusive neutral pion production at Jefferson Lab Hall A

We present measurements of the ep{yields}ep{pi}{sup 0} cross section extracted at two values of four-momentum transfer Q{sup 2} = 1.9 GeV{sup 2} and Q{sup 2} = 2.3 GeV{sup 2} at Jefferson Lab Hall A. The kinematic range allows to study the evolution of the cross section as a function of Q{sup 2} and W. Results will be confronted with Regge inspired calculations and GPD predictions. An intepretation of our data within the framework of semi-inclusive deep inelastic scattering has also been attempted.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

First-principles calculation of Hubbard U for Terbium metal under high pressure

Abstract Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction U of elemental Terbium (Tb) metal in the pressure range ∼ 0–65 GPa. The resulting first-principles U values with experimental crystal structures enable us to examine the magnetic properties of Tb using a DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases—including hcp, α -Sm, and dhcp—are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard U substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary U information for other quantum many-body techniques to study Tb under extreme pressure conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Large $N$ approach to kaon decays and mixing 28 years later: $\Delta I = 1/2$ rule, $\hat B_K$ and $\Delta M_K$

We review and update our results for K → π π decays and K⁰- K¯⁰ mixing obtained by us in the 1980s within an approach based on the dual representation of QCD as a theory of weakly interacting mesons for large N colours. In our analytic approach the dynamics behind the enhancement of ReA 0 and suppression of ReA 2 , the so-called ΔI = 1/2 rule for K → π π decays, has a simple structure: the usual octet enhancement through quark-gluon renormalization group evolution down to the scales O(1 GeV) is continued as a meson evolution down to zero momentum scales at which the factorization of hadronic matrix elements is at work. The inclusion of lowest-lying vector meson contributions in addition to the pseudoscalar ones and of Wilson coefficients in a momentum scheme improves significantly the matching between quark-gluon and meson evolutions. In particular, the anomalous dimension matrix governing the meson evolution exhibits the structure of the known anomalous dimension matrix in the quark-gluon evolution. The recent results on ReA 2 and ReA 0 from the RBC-UKQC collaboration give support for our approach. In particular, the signs of the two main contractions found numerically by these authors follow uniquely from our analytic approach. At NLO in 1/N we obtain R = ReA 0 /ReA 2 = 16.0±1.5 which amounts to an order of magnitude enhancement over the strict large N limit value √2. QCD penguins contribute at 15% level to this result. We also find B^ K = 0.73± 0.02, with the smallness of 1/N corrections to the large N value B^ K = 3/4 resulting within our approach from an approximate cancellation between pseudoscalar and vector meson one-loop contributions. We summarize the status of ΔM K in this approach.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-order SAPT dispersion with and without a self-consistent charge embedding for the monomer wave functions. The correction amounts to ~1.4 kcal/mol in (H 2 O) 6 but ~5.5 kcal/mol in (H 2 O) 20 . With the nonadditive dispersion correction, XSAPT(KS)+aiD affords errors of ~1 kcal/mol for isomers of F–(H 2 O) 10 and (H 2 O) 20 , where the benchmarks are complete-basis CCSD(T) energies, as well as for ion–water clusters X(H 2 O)n where n ≤ 6 and X = F – , Cl – , SO 4 2– , Li + , Na + , or K + . We also test the MP2 method and a variety of density-functional methods that have been specifically recommended for noncovalent interactions. Among the latter, only ωB97X-V and ωB97M-V can be recommended for ion–water clusters, as mean errors for other popular approaches (including ωB97X-D3 and several Minnesota functionals) exceed 1 kcal/mol. Lastly, we examine clathrate-hydrate host/guest complexes whose mixture of hydrogen bonding and dispersion make them challenging tests for noncovalent quantum chemistry. Although the B97-D2 functional performs best for clathrate hydrates and has been previously recommended in other studies of these inclusion complexes, its performance for other systems examined here is quite poor. We are unable to find a functional whose accuracy is ≲1 kcal/mol accuracy for both clathrate hydrates and ion–water clusters. However, the XSAPT(KS)+aiD method with the nonadditive dispersion correction can achieve this, with a mean error for the clathrate hydrates of 0.3 kcal/mol.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRSDate not supplied

Carbonatite metasomatism and water systematics of peridotite xenoliths from Lanzarote, Canaries

Water in Earth’s mantle, present as structural hydrogen in minerals, influences large scale processes like mantle deformation, plate tectonics, and melting. To better understand the processes controlling water concentrations in the Earth’s upper mantle, we analyzed hydrogen (calculated as ppm wt. H2O), major, and trace element concentrations in minerals from harzburgite xenoliths of Lanzarote, Canaries. Previous studies have shown evidence for carbonatite metasomatism in Lanzarote peridotites and carbonatite magmas have erupted in the Canaries. Thus, the Canaries offer a rare opportunity to examine the role of metasomatism and carbonatitic magmas in rehydrating the oceanic lithosphere during plume-lithosphere interaction. Major element data (obtained by electron microprobe) show that these peridotites are highly depleted compared to the primitive mantle, with a high average olivine Mg# (91.1 ± 0.5), low bulk rock Al2O3 (0.4 to 1.4 wt.%), high spinel Cr# (40 to 72) from which high degrees of melting were estimated (15 to 21%). There is no evidence of hydrous phases (e.g., amphibole and phlogopite), thus water in these peridotites is thought to be stored only in nominally anhydrous minerals and melt inclusions. Water concentrations (determined by polarized FTIR spectroscopy), in the peridotite silicate minerals range from 2.7 to 13 ppm in olivine, 42 to 265 ppm in orthopyroxene (Opx), and 76 to 470 ppm in clinopyroxene (Cpx). Reconstructed bulk rock water concentrations range from 5 to 115 ppm, generally lower than estimates for the depleted mantle (DM, 50-200 ppm). Trace element data in Opx, Cpx, and bulk rock frequently show high La/Yb ratios (up to 12.2, 71.5, 45.2; respectively) and strong negative Zr, Hf, and Ti anomalies relative to REE, consistent with carbonatite metasomatism. With decreasing Ti/Eucpx ratios, a proxy for carbonatite metasomatism, the bulk water increases. The calculated trace element compositions of melts in equilibrium with Cpx strongly resemble those of carbonatites. However, the bulk rock water concentrations are two magnitudes lower than what is expected by equilibrium with a carbonatite melt. Evidently, carbonatitic metasomatism did rehydrate of the Lanzarote mantle lithosphere but less so than expected, implying lower partitioning of H in the presence of CO2than a silicate melt.

S. Patterson↗

DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗

DOE OSTI2015

Atomistically informed stochastic multiscale model to predict the behavior of carbon nanotube-enhanced nanocomposites

A comprehensive, point-information-to-continuum-level analysis framework is presented in this paper to accurately characterize the behavior of carbon nanotube (CNT)-enhanced composite materials. Molecular dynamics (MD) simulations are performed to study sub-nanoscale interactions of the CNT with the polymeric phase of the nanocomposite. The effect of cross-linking between the epoxy resin and the hardener on the mechanical properties of the polymer is investigated; furthermore, the effect of CNT weight fraction on the probability distribution of polymer cross-linking degree is also studied through stochastic models. The stochastic distributions obtained from MD simulations provide a basis to simulate local variations in the matrix properties in the continuum model at the microscale. The inclusion of an atomistically informed elastic-plastic model at the microscale reveals a significant deviation of the mechanical properties from those obtained based on classical homogenization approaches. Microstructural variability arising from heterogeneous cross-linking degree in the polymer phase and variations in fiber geometry and spacing is also found to cause deviations in the mechanical response when compared to the assumption of a perfectly ordered fiber-matrix microstructure.

Subramanian, Nithya↗

DOE OSTI2024

Relativistic effects in Green's function Monte Carlo calculations of neutrino-nucleus scattering

Here, microscopic calculations of neutrino-nucleus scattering cross sections are critical for the success of the neutrino-oscillation program. In addition to retaining nuclear correlations in the initial and final state of the reaction, they are based on consistent nuclear interactions and transition current operators, thereby enabling robust uncertainty quantification. In this work, we address a significant limitation of these microscopic methods, which arises from their nonrelativistic nature. By performing the calculations in a reference frame that minimizes nucleon momenta and utilizing the so-called two-fragment model, we extend the applicability of Green's function Monte Carlo calculations of neutrino-nucleus scattering to higher momenta than currently possible. To validate this approach, we compare our theoretical predictions against inclusive data measured by the MiniBooNE, T2K, and MINER ν A experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Three-dimensional large-eddy simulations of the early phase of contrail-to-cirrus transition: effects of atmospheric turbulence and radiative transfer

Here, this article presents the results from numerical experiments of the early phase of contrail-cirrus formation using a limited set of fully three-dimensional, high-resolution large-eddy-simulations. The focus is laid on the interplay between atmospheric turbulence and the radiative transfer (and to a limited extent the ambient ice relative humidity), and how this interaction affects the contrail evolution and the characteristics of the resulting contrail-cirrus one hour after emission. Turbulence is sustained via a large-scale stochastic forcing that creates a non-uniform shear in addition to pure turbulent fluctuations. This effect manifests in the formation of vertically sheared structures of ice crystals. When radiative transfer is activated, ice tends to redistribute more uniformly along the vertical direction forming spotty vertical structures. For the conditions analyzed in this study, atmospheric turbulence, inclusive of non-uniform turbulent shear and turbulent fluctuations, affects primarily the contrail width whereas the microphysical properties such ice water path and ice mass are controlled by radiative transfer and relative humidity.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1992

Distributed project scheduling at NASA: Requirements for manual protocols and computer-based support

The increasing complexity of space operations and the inclusion of interorganizational and international groups in the planning and control of space missions lead to requirements for greater communication, coordination, and cooperation among mission schedulers. These schedulers must jointly allocate scarce shared resources among the various operational and mission oriented activities while adhering to all constraints. This scheduling environment is complicated by such factors as the presence of varying perspectives and conflicting objectives among the schedulers, the need for different schedulers to work in parallel, and limited communication among schedulers. Smooth interaction among schedulers requires the use of protocols that govern such issues as resource sharing, authority to update the schedule, and communication of updates. This paper addresses the development and characteristics of such protocols and their use in a distributed scheduling environment that incorporates computer-aided scheduling tools. An example problem is drawn from the domain of Space Shuttle mission planning.

Richards, Stephen F.↗

NASA NTRS1993

Protocols for distributive scheduling

Richards, Stephen F.↗

DOE OSTI2024

Search for long-lived particles decaying to final states with a pair of muons in proton-proton collisions at $ \sqrt{s} $ = 13.6 TeV

An inclusive search for long-lived exotic particles (LLPs) decaying to final states with a pair of muons is presented. The search uses data corresponding to an integrated luminosity of 36.6 fb$^{−1}$ collected by the CMS experiment from the proton-proton collisions at $ \sqrt{s} $ = 13.6 TeV in 2022, the first year of Run 3 of the CERN LHC. The experimental signature is a pair of oppositely charged muons originating from a secondary vertex spatially separated from the proton-proton interaction point by distances ranging from several hundred μm to several meters. The sensitivity of the search benefits from new triggers for displaced dimuons developed for Run 3. The results are interpreted in the framework of the hidden Abelian Higgs model, in which the Higgs boson decays to a pair of long-lived dark photons, and of an R-parity violating supersymmetry model, in which long-lived neutralinos decay to a pair of muons and a neutrino. The limits set on these models are the most stringent to date in wide regions of lifetimes for LLPs with masses larger than 10 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Probing Carbon Mineralization Mechanisms in Pore and Bulk Fluids by Harnessing Architected Calcium Silicates

The ability to synthesize materials with well-controlled pore structures gives us unprecedented control over probing fluid interactions with reactive interfaces and advancing calibrated insights into coupled chemo-morphological interactions. One of the primary challenges in developing crystalline silicate materials lies in achieving ordered pore structures. Existing approaches of producing amorphous mesoporous metal silicates via sol–gel methods and heat-treatment of these materials to produce crystalline phases cause the pore structures in the amorphous phases to collapse. To overcome this challenge, carbon coating of amorphous mesoporous calcium silicate particles is carried out to retain the pore structure, while the material is heated to produce crystalline calcium silicate with calcium sulfate inclusions. The pore diameter in these materials is about 3.9 nm, with a surface area and a pore volume of 28.75 m 2 /g and 0.092 cm 2 /g, respectively. The mechanisms of carbon mineralization are investigated by reacting architected calcium silicate with 1 M Na 2 CO 3 and monitoring the evolution in the structural phases using operando wide-angle X-ray scattering (WAXS) measurements. Formation of stable calcium carbonate polymorph or calcite and metastable calcium carbonate polymorph or vaterite in pore and bulk fluids, respectively, resulting from the reaction between Na 2 CO 3 and CaSiO 3 , are noted. The mechanisms associated with carbon mineralization are delineated using ReaxFF molecular dynamics (MD) simulations. The surface dissolution reaction is initiated by 2H + ions that replace a Ca 2+ ion in the Ca–silicate matrix. Ca 2+ ions in the solution initially react with water to form calcium hydroxide and eventually form calcium (bi)carbonate. A slow and gradual increase in the formation of sodium silicate in the solution resulting from the reactions of silicic acid or the silicon dioxide reaction with sodium hydroxide is noted. When carbon mineralization occurs in environments bearing interfacial fluids, calcite is the dominant calcium carbonate polymorph, as determined using experiments with pore fluids and molecular-scale simulations. In conclusion, these studies provide fundamental insights into the mechanisms underlying the carbon mineralization of calcium silicate informed by experiments and molecular-scale simulations.

Calcium↗

DOE OSTI2018

Effect of Electronic Inertia on the Gravito-Electrostatic Sheath Structure Formation

The gravito-electrostatic sheath (GES) model, previously proposed to address the fundamental issues on the surface emission mechanism of outflowing solar plasma on the basis of plasma−wall interaction processes with inertialess electrons on both bounded and unbounded scales, is reformulated in the light of active electron inertial response amid geometrical curvature effects. We accordingly derive the electron population distribution law considering both weak electron inertia and geometrical curvature effects in a new analytic construct coupled with the GES structure equations in a closed form. The analysis shows that the GES characteristics and hence plasma outflow dynamics are noticeably affected because of electron inertia. As a consequence of the electron inertia inclusion in contrast with the previous GES formalism, it is found that the GES width gets reduced (–5%), the sheath boundary gets contracted (–7%), the net current density at the surface gets reduced (–25%), the GES potential enhances (+17%), the transonic horizon decreases (‒35%), self-gravity enhances (+2%), and so forth. The obtained results are in fair accord with the existing model predictions centered around both the earlier GES formalisms and standard fluid-kinetic predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2023

Ocean Carbon From Space: Current Status and Priorities for the Next Decade

The ocean plays a central role in modulating the Earth’s carbon cycle. Monitoring how the ocean carbon cycle is changing is fundamental to managing climate change. Satellite remote sensing is currently our best tool for viewing the ocean surface globally and systematically, at high spatial and temporal resolutions, and the past few decades have seen an exponential growth in studies utilising satellite data for ocean carbon research. Satellite-based observations must be combined with in-situ observations and models, to obtain a comprehensive view of ocean carbon pools and fluxes. To help prioritise future research in this area, a workshop was organised that assembled leading experts working on the topic, from around the world, including remote-sensing scientists, field scientists and modellers, with the goal to articulate a collective view of the current status of ocean carbon research, identify gaps in knowledge, and formulate a scientific roadmap for the next decade, with an emphasis on evaluating where satellite remote sensing may contribute. A total of 449 scientists and stakeholders participated (with balanced gender representation), from North and South America, Europe, Asia, Africa, and Oceania. Sessions targeted both inorganic and organic pools of carbon in the ocean, in both dissolved and particulate form, as well as major fluxes of carbon between reservoirs (e.g., primary production) and at interfaces (e.g., air-sea and land–ocean). Extreme events, blue carbon and carbon budgeting were also key topics discussed. Emerging priorities identified include: expanding the networks and quality of in-situ observations; improved satellite retrievals; improved uncertainty quantification; improved understanding of vertical distributions; integration with models; improved techniques to bridge spatial and temporal scales of the different data sources; and improved fundamental understanding of the ocean carbon cycle, and of the interactions among pools of carbon and light. We also report on priorities for the specific pools and fluxes studied, and highlight issues and concerns that arose during discussions, such as the need to consider the environmental impact of satellites or space activities; the role satellites can play in monitoring ocean carbon dioxide removal approaches; economic valuation of the satellite based information; to consider how satellites can contribute to monitoring cycles of other important climatically-relevant compounds and elements; to promote diversity and inclusivity in ocean carbon research; to bring together communities working on different aspects of planetary carbon; maximising use of international bodies; to follow an open science approach; to explore new and innovative ways to remotely monitor ocean carbon; and to harness quantum computing. Overall, this paper provides a comprehensive scientific roadmap for the next decade on how satellite remote sensing could help monitor the ocean carbon cycle, and its links to the other domains, such as terrestrial and atmosphere.

oceanography↗

DOE OSTI2015

Observation and measurements of the production of prompt and non-prompt ${\text {J}\psi }$ mesons in association with a ${Z}$ boson in ${pp}$ p p collisions at ${\sqrt{s}= 8\,\text {TeV}}$ with the ATLAS detector

The production of a Z boson in association with a J/ψ meson in proton–proton collisions probes the production mechanisms of quarkonium and heavy flavour in association with vector bosons, and allows studies of multiple parton scattering. Using 20.3 fb -1 of data collected with the ATLAS experiment at the LHC in pp collisions at √s=8TeV, the first measurement of associated Z + J/ψ production is presented for both prompt and non-prompt J/ψ production, with both signatures having a significance in excess of 5σ. The inclusive production cross-sections for Z boson production (analysed in μ + μ - or e + e - decay modes) in association with prompt and non-prompt J/ψ( → μ + μ - ) are measured relative to the inclusive production rate of Z bosons in the same fiducial volume to be (36.8 ± 6.7 ± 2.5) × 10 -7 and (65.8 ± 9.2 ± 4.2) × 10 -7 respectively. Normalised differential production cross-section ratios are also determined as a function of the Jψ transverse momentum. As a result, the fraction of signal events arising from single and double parton scattering is estimated, and a lower limit of 5.3 (3.7) mb at 68 (95)% confidence level is placed on the effective cross-section regulating double parton interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗