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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Progress of Tripwire: Multi-modal Distributed Sensing for Repository Verification

This project is developing and demonstrating a multi-modal sensor system, TRIPWIRE, for containment verification in inaccessible radiological and nuclear waste repositories. The TRIPWIRE system will continuously monitor ionizing radiation and electromagnetic fields in the vicinity of emplaced nuclear materials buried in a repository, reporting on disturbances with a real-time alarm control station. The system will use long-length scintillating fiber bundles (SFBs) to perform area radiation monitoring; these will be coupled to kilometer-scale multimodal optical communication fibers – all light sensors and electronic components used with this system will be located above ground. Electromagnetic fields, and changes in local dielectric conditions caused by intrusion and soil movement, will be monitored using commercial grade, ported "leaky" coaxial cables (PCCs), with control electronics also located above ground. This paper documents the results of the simulations and modeling efforts that have helped identify the optimal placement of the SFBs. Additionally, the paper includes the current progress on the multi-modal SFB-PCC system, including the fabrication of long-length (>3-m) fibers and their coupling to optical fibers.

98 - NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL↗
DOE OSTI2026

pH Regulates Ion Dynamics in Carboxylated Mixed Conductors

Coupled ionic and electronic transport underpins processes as diverse as electrochemical energy conversion, biological signaling, and soft adaptive electronics. Yet, how chemical environments such as pH modulate this coupling at the molecular scale remains poorly understood. Here, we show that the protonation state of carboxylated polythiophenes provides precise chemical control over ion dynamics, doping efficiency, solvent uptake, and mechanical response. Using a suite of multimodal operando techniques, supported by simulations, we reveal that pH dictates the balance of cation/anion uptake during electrochemical doping. Mapping across pH uncovers a quasi-nonswelling regime (≈pH 3–3.5) where charge compensation proceeds with minimal volumetric change yet pronounced stiffening. These findings establish molecular acidity as a general strategy to program ionic preference and mechanical stability, offering design principles for pH-responsive mixed conductors and soft electronic materials that couple ionic, electronic, and mechanical functionality.

PH↗
DOE OSTI2025

Three-dimensional lattice modulations in the charge density wave system Lu 2 Ir 3 Si 5

Using total and resonant x-ray scattering coupled to large-scale computer modeling, we study the lattice modulations in the complex charge density wave (CDW) material Lu 2 ⁢Ir 3 ⁢Si 5 . Here, we find that it is a unique quantum system where periodic lattice modulations related to emergent CDW order occur in three orthogonal atomic planes of the crystal lattice, leading to the emergence of an unusual three-dimensional (3D) pattern of short and long Ir-Ir and Lu-Lu bonds. The 3D character of observed lattice modulations explains the largely isotropic character of the changes in the electronic properties occurring when the CDW order sets in, demonstrating the strong electron-lattice coupling in Lu 2 ⁢Ir 3 ⁢Si 5 . The result is supported by DFT calculations based on the experimental structure data. Altogether, our work provides strong evidence for the presence of a relationship between the dimensionality of emergent lattice distortions and that of concurrent changes in the electronic properties of CDW materials. The relationship may need to be accounted for when these materials are explored for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Machine Learning Assisted Development of a Model for the Populations of Convective and Stratiform Clouds

Abstract Traditional parameterizations of the interaction between convection and the environment have relied on an assumption that the slowly varying large‐scale environment is in statistical equilibrium with a large number of small and short‐lived convective clouds. They fail to capture nonequilibrium transitions such as the diurnal cycle and the formation of mesoscale convective systems as well as observed precipitation statistics and extremes. Informed by analysis of radar observations, cloud‐permitting model simulation, theory, and machine learning, this work presents a new stochastic cloud population dynamics model for characterizing the interactions between convective and stratiform clouds, with the goal of informing the representation of these interactions in global climate models. Fifteen wet seasons of precipitating cloud observations by a C‐band radar at Darwin, Australia are fed into a machine learning algorithm to obtain transition functions that close a set of coupled equations relating large‐scale forcing, mass flux, the convective cell size distribution, and the stratiform area. Under realistic large‐scale forcing, the derived transition functions show that, on the one hand, interactions with stratiform clouds act to dampen the variability in the size and number of convective cells and therefore in the convective mass flux. On the other, for a given convective area fraction, a larger number of smaller cells is more favorable for the growth of stratiform area than a smaller number of larger cells. The combination of these two factors gives rise to solutions with a few convective cells embedded in a large stratiform area, reminiscent of mesoscale convective systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Effects of groundwater pumping on ground surface temperature: A regional modeling study in the North China Plain

Over-exploitation of groundwater (GW) in the North China Plain (NCP) since the 1960s has many environmental consequences. However, understanding of the dominant mechanisms remains limited, particularly at regional scale. In this study, the coupled ParFlow.CLM model representing subsurface and land-surface processes and their interactions was applied in the NCP at high spatio-temporal resolutions. The model was validated using the water and energy fluxes reported in previous studies and from the JRA-55 reanalysis. Numerical experiments were designed to examine the relative impacts of GW pumping and irrigation on the ground surface temperature (GST). Results show significant effects of GW pumping on GST in the NCP. Generally, the subsurface acts as a buffer to temporal variations in heat fluxes at the land-surface, but long-term pumping can gradually weaken this buffer, resulting in increases in the spatio-temporal variability of GST, as exemplified by hotter summers and colder winters. Considering that changes of water table depth (WTD) can significantly affect land surface heat fluxes when WTD ranges roughly between 0.01–10 m, the 0.5 m/year increase of WTD simulated by the model due to pumping can continue to increase the average WTD and hence, disturb GST, for about 20 years from the pre-pumping WTD in the NCP, before the WTD exceeds 10 m. The variations of GST are expected to be faster initially and gradually slow down due to the nonlinear behaviors of GST with WTD. The findings from this study in the NCP may also have implications for other regions with GW depletion.

Yang, Chen↗
DOE OSTI2023

An integrated coupling model for solving multiscale fluid-fluid coupling problems in SAM code

In this study, an integrated coupling method has been developed for solving multiscale fluid-fluid coupling problems in plant-scale safety analysis models in SAM (System Analysis Module) code. In this method, a higher-fidelity multi-dimensional (3D) flow module is used for reactor components of complex flow features (e.g., reactor core) and a lumped parameter one-dimensional (1D) flow module for plant-scale flow loops (e.g., primary loop pipe network), respectively. In this method, the 3D fluid equation/domain and 1D fluid equation/domain are tightly coupled at the residual level and solved simultaneously using the Newton’s method to overcome the convergence issues typically seen in existing approaches like separate domain approach, where the 3D fluid equation and 1D fluid equation are solved separately. Extensive and successful code verifications and demonstrations have been performed for this newly developed method. This new modeling approach significantly simplify the work flow in developing high-fidelity plant-scale safety analysis model, e.g. for pool-type reactors and pebble-bed reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Measurement of the double-differential inclusive jet cross section in proton-proton collisions at $\sqrt{s}$ = 5.02 TeV

The inclusive jet cross section is measured as a function of jet transverse momentum pT and rapidity y. The measurement is performed using proton-proton collision data at $\sqrt{s}$ = 5.02 TeV, recorded by the CMS experiment at the LHC, corresponding to an integrated luminosity of 27.4 pb −1 . The jets are reconstructed with the anti-k T algorithm using a distance parameter of R = 0.4, within the rapidity interval |y| < 2, and across the kinematic range 0.06 < p T < 1 TeV. The jet cross section is unfolded from detector to particle level using the determined jet response and resolution. The results are compared to predictions of perturbative quantum chromodynamics, calculated at both next-to-leading order and next-to-next-to-leading order. The predictions are corrected for nonperturbative effects, and presented for a variety of parton distribution functions and choices of the renormalization/factorization scales and the strong coupling α S .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Implications of the XENON1T excess on the dark matter interpretation

The dark matter interpretation for a recent observation of excessive electron recoil events at the XENON1T detector seems challenging because its velocity is not large enough to give rise to recoiling electrons of O(keV). Fast-moving or boosted dark matter scenarios are receiving attention as a remedy for this issue, rendering the dark matter interpretation a possibility to explain the anomaly. We investigate various scenarios where such dark matter of spin 0 and 1/2 interacts with electrons via an exchange of vector, axial-vector, pseudo-scalar, or scalar mediators. We find parameter values not only to reproduce the excess but to be consistent with existing bounds. Our study suggests that the scales of mass and coupling parameters preferred by the excess can be mostly affected by the type of mediator, and that significantly boosted dark matter can explain the excess depending on the mediator type and its mass choice. The method proposed in this work is general, and hence readily applicable to the interpretation of observed data in the dark matter direct detection experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

An SU(5) × U(1)' SUSY GUT with a “vector-like chiral” fourth family to fit all low energy data, including the muon g – 2

An additional generation of quarks and leptons and their SUSY counterparts, which are vector-like under the Standard Model gauge group but are chiral with respect to the new U(1) 3–4 gauge symmetry, are added to the Minimal Supersymmetric Standard Model (MSSM). We show that this model is a GUT and unifies the three SM gauge couplings and also the additional U(1) 3–4 coupling at a GUT scale of ≈ 5 × 10 16 GeV and explains the experimentally observed deviation of the muon g – 2. We also fit the quark flavor changing processes consistent with the latest experimental data and look at the effect of the new particles on the W boson mass without obviously conflicting with the observed masses of particles, CKM matrix elements, neutrino mixing angles, their mass differences, and the lepton-flavor violating bounds. This model predicts sparticle masses less than 25 TeV, with a gluino mass ≈ 2.3 – 3 TeV consistent with constraints, and one of the neutralinos as the LSP with a mass of ≈ 480 – 580 GeV, which is a potential dark matter candidate. The model is string theory motivated and predicts the VL quarks, leptons, a massive Z' and two Dirac neutrinos at the TeV scale and the branching ratios of μ → eγ, τ → μγ and τ → 3μ with BR(μ → eγ) within reach of future experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A closer look in the mirror: reflections on the matter/dark matter coincidence

We argue that the striking similarity between the cosmic abundances of baryons and dark matter, despite their very different astrophysical behavior, strongly motivates the scenario in which dark matter resides within a rich dark sector parallel in structure to that of the standard model. The near cosmic coincidence is then explained by an approximate ℤ$_{2}$ exchange symmetry between the two sectors, where dark matter consists of stable dark neutrons, with matter and dark matter asymmetries arising via parallel WIMP baryogenesis mechanisms. Taking a top-down perspective, we point out that an adequate ℤ$_{2}$ symmetry necessitates solving the electroweak hierarchy problem in each sector, without our committing to a specific implementation. A higher-dimensional realization in the far UV is presented, in which the hierarchical couplings of the two sectors and the requisite ℤ$_{2}$-breaking structure arise naturally from extra-dimensional localization and gauge symmetries. We trace the cosmic history, paying attention to potential pitfalls not fully considered in previous literature. Residual ℤ$_{2}$-breaking can very plausibly give rise to the asymmetric reheating of the two sectors, needed to keep the cosmological abundance of relativistic dark particles below tight bounds. We show that, despite the need to keep inter-sector couplings highly suppressed after asymmetric reheating, there can naturally be order-one couplings mediated by TeV scale particles which can allow experimental probes of the dark sector at high energy colliders. Massive mediators can also induce dark matter direct detection signals, but likely at or below the neutrino floor.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

\( \mathcal{N} \) = 4 supersymmetric Yang-Mills thermodynamics to order λ 2

We calculate the resummed perturbative free energy of \( \mathcal{N} \) = 4 supersymmetric Yang-Mills in four spacetime dimensions (SYM 4 , 4 ) through second order in the ’t Hooft coupling λ at finite temperature and zero chemical potential. Our final result is ultraviolet finite and all infrared divergences generated at three-loop level are canceled by summing over SYM 4 , 4 ring diagrams. Non-analytic terms at \( \mathcal{O} \) ( λ 3 / 2 ) and \( \mathcal{O} \) ( λ 2 log λ ) are generated by dressing the A 0 and scalar propagators. The gauge-field Debye mass m D and the scalar thermal mass M D are determined from their corresponding finite-temperature self-energies. Based on this, we obtain the three-loop thermodynamic functions of SYM 4 , 4 to \( \mathcal{O} \) ( λ 2 ). We compare our final result with prior results obtained in the weak- and strong-coupling limits and construct a generalized Padé approximant that interpolates between the weak-coupling result and the large- N c strong-coupling result. Our results suggest that the \( \mathcal{O} \) ( λ 2 ) weak-coupling result for the scaled entropy density is a quantitatively reliable approximation to the scaled entropy density for 0 ≤ λ ≲ 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Majorana fermion dark matter in minimally extended left-right symmetric model

We present a minimal extension of the left-right symmetric model based on the gauge group SU(3) c × SU(2) L × SU(2) R × U(1) B–L × U(1) X , in which a vector-like fermion pair ( ζ L and ζ R ) charged under the U(1) B–L × U(1) X symmetry is introduced. Associated with the symmetry breaking of the gauge group SU(2) R × U(1) B–L × U(1) X down to the Standard Model (SM) hypercharge U(1) Y , Majorana masses for ζ L,R are generated and the lightest mass eigenstate plays a role of the dark matter (DM) in our universe by its communication with the SM particles through a new neutral gauge boson “ X ”. We consider various phenomenological constraints of this DM scenario, such as the observed DM relic density, the LHC Run-2 constraints from the search for a narrow resonance, and the perturbativity of the gauge couplings below the Planck scale. Combining all constraints, we identify the allowed parameter region which turns out to be very narrow. A significant portion of the currently allowed parameter region will be tested by the High-Luminosity LHC experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Controlling Metal–Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps

Metal–organic framework (MOF) heterostructures exhibit unique properties beyond those of individual components, but their design requires an understanding of energetic and kinetic controls at MOF–substrate interfaces. Although the structural relationship has been widely used in heterostructure design, it overlooks the interplay between the organic ligand and the substrate which controls the kinetics and energetics of growth of the final structure. In this study, we used zeolitic imidazolate frameworks (ZIF-8) on ZnO as a model system to evaluate this interplay via in situ monitoring and simulations. Our results demonstrate multiple roles of the 2-methyl-imidazole (2-MIM) ligand as “dissolution-promoter”, “step-pinner”, and “terrace-binder” on the ZnO (001) face and “dissolution-promoter” and “terrace-binder” on the ZnO (100) face. Through these multiple face-specific roles, 2-MIM modulates ZnO dissolution kinetics and, hence, the Zn 2+ release rate, tuning local supersaturations that dictating the characteristic ZIF-8 crystallization kinetics on different substrate faces. The critical thickness for transition from 2D to 3D growth is dictated by competition between interfacial and strain energies. The atomic-scale mechanism of the coupled substrate dissolution and MOF growth, mediated by selective linker–substrate binding, furnishes a new synthesis pathway for other complex heterostructures.

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

4D-STEM Coupled with Unsupervised Machine Learning to Reveal at Large-Scale the Microstructural Evolution in Li- and Mn-Rich Cathodes

Li- and Mn-rich (LMR) layered oxides are known to exhibit a thin surface reconstruction layer, which grows during electrochemical cycling in a manner that depends on exposed crystallographic facets, cycling conditions, and electrolyte chemistry. Direct characterization of this layer has traditionally relied on high-resolution electron microscopy, which is inherently limited to small fields of view. Here, we employ four-dimensional scanning transmission electron microscopy (4D-STEM) combined with unsupervised machine-learning clustering to quantitatively map phase distributions over large areas and track their evolution in LMR cathodes during electrochemical aging. Our results show that the surface reconstruction layer consists predominantly of a rocksalt phase, whose thickness varies across different facets following activation cycling and becomes substantially thicker and more uniform during calendar aging. In contrast, a spinel-like phase is observed within the particle bulk. Large-area phase mapping and correlative high-resolution imaging reveal that this spinel-like phase preferentially nucleates at bulk crystallographic defects, including boundaries between 60°-rotated layered domains and associated mixed-phase regions, rather than exclusively at the particle surface. Our findings establish a mechanistic distinction between surface-driven rocksalt formation and bulk-defect-mediated spinel nucleation while demonstrating the unique capability of 4D-STEM to provide statistically robust, mesoscale insight into complex phase-evolution processes in LMR cathodes.

4D-STEM↗
DOE OSTI2025

Extreme-ultraviolet spatiotemporal vortices via high harmonic generation

Spatiotemporal optical vortices (STOVs) are space–time structured light pulses with a unique topology that couples spatial and temporal domains and carry transverse orbital angular momentum (OAM). Up to now, their generation has been limited to the visible and infrared regions of the spectrum. During the last decade, it was shown that through the process of high-order harmonic generation, it is possible to upconvert spatial optical vortices that carry longitudinal OAM from the near-infrared into the extreme-ultraviolet (EUV), thereby producing vortices with distinct femtosecond and attosecond structure. In this work, we demonstrate theoretically and experimentally the generation of EUV spatiotemporal and spatiospectral vortices using near-infrared STOV driving laser pulses. Here, we use analytical expressions for focused STOVs to perform macroscopic calculations of high-order harmonic generation that are directly compared to the experimental results. As STOV beams are not eigenmodes of propagation, we characterize the highly charged EUV STOVs in both the near and far fields to show that they represent conjugated spatiotemporal and spatiospectral vortex pairs. Our work provides high-frequency light beams topologically coupled at the nanometre/attosecond scales domains with transverse OAM that could be suitable to explore electronic dynamics in magnetic materials, chiral media and nanostructures.

High-harmonic generation↗
DOE OSTI2020

Photonic integration for UV to IR applications

Photonic integration opens the potential to reduce size, power, and cost of applications normally relegated to table- and rack-sized systems. Today, a wide range of precision, high-end, ultra-sensitive, communication and computation, and measurement and scientific applications, including atomic clocks, quantum communications, processing, and high resolution spectroscopy, are ready to make the leap from the lab to the chip. However, many of these applications operate at wavelengths not accessible to the silicon on insulator-based silicon photonics integration platform due to absorption, power handling, unwanted nonlinearities, and other factors. Next generation photonic integration will require ultra-wideband photonic circuit platforms that scale from the ultraviolet to the infrared and that offer a rich set of linear and nonlinear circuit functions as well as low loss and high power handling capabilities. This article provides an assessment of the field in ultra-wideband photonic waveguides to bring power efficient, ultra-high performance systems to the chip-scale and enable compact transformative precision measurement, signal processing, computation, and communication techniques.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fluid dynamic mathematical aspects of supernova remnants

Supernovae—explosions of stars—are a central problem in astrophysics since they contain information on the entire process of stellar evolution and nucleosynthesis. Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities, developing during the supernova blast, lead to intense interfacial RT/RM mixing of the star's materials and couple astrophysical to atomic scales. This work analyzes some fluid dynamic mathematical aspects of the titanic task of supernova's blast. We handle mathematical challenges of RT/RM dynamics in supernova relevant conditions by directly linking the conservation laws governing RT/RM dynamics to symmetry-based momentum model, by exactly deriving the model parameters in the scale-dependent and scale-invariant regimes, and by exploring the special self-similar class for RT/RM interfacial mixing with variable accelerations. Here we reveal that RT/RM dynamics is strongly influenced by deterministic (the initial and the flow) conditions in the scale-dependent linear and nonlinear regimes and in the self-similar mixing regime. The theory outcomes are consistent with the observations of supernova remnants, explain the results of the scaled laboratory experiments in high energy density plasmas, and yield the design of future experiments for the accurate quantification of RT/RM dynamics in supernova relevant conditions. We find that from fluid dynamic mathematical perspectives, supernovae can be regarded as an astrophysical initial value problem. Along with the guidance of what explodes at microscopic scales, supernova remnants encapsulate information on the explosion hydrodynamics and the associated deterministic conditions at macroscopic scales. We urge such effects be considered in interpretations of the observational data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗