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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A novel closed-form inversion of the convection–diffusion equation for rapid convection, diffusion, and source profile estimation

To simplify and routinize particle transport analysis in fusion devices, a novel closed form linear inversion of the 1-D convection diffusion equation to estimate diffusion and convection profiles D(r ⃗ ), v(r ⃗ ) and source distribution s(r ⃗ ), of a single species from measured data is derived and demonstrated on synthetic data. Profile estimates of D(r ⃗ ), v(r ⃗ ), s(r ⃗ ) and their uncertainties are given as a matrix expression constructed directly from the incoming density data of the transported species in space and time, as well as physics assumptions such as particle conservation and experimental geometry. The derived matrix expression can be applied to a pumped or non-pumped recycling species, or a non-recycling species that is effectively “pumped” by plasma-facing surfaces.

Hinson, Edward [ORNL] (ORCID:000000019713140X)↗
DOE OSTI2022

Preconditioned least‐squares Petrov–Galerkin reduced order models

Abstract In this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.

Lindsay, Payton↗
DOE OSTI2024

Imaging a solvent-swollen polymer gel network by open liquid transmission electron microscopy

Visualizing the network of a solvent-swollen polymer gel remains problematic. To address this challenge, open transmission electron microscopy (TEM) was applied to thin gel films permeated by a nonvolatile ionic liquid. The targeted physical gels were prepared by cooling concentrated solutions of poly(ethylene glycol) in 1-ethyl-3-methyl imidazolium ethyl sulfate [EMIM][EtSO 4 ]. During the cooling, gelation occurred by a frustrated crystallization of the dissolved polymer, leading to a percolated, solvent-permeated semicrystalline network in which nanoscale polymer crystals acted as crosslinks. Crystalline features ranging from ~5 to ~200 nm were observed, with the visible network strands dominantly consisting of long curvilinear crystallites of ~15–20 nm diameter. Nascent spherulites irregularly decorated the network, creating a complex structural hierarchy that complicated analyses. Lacking diffraction contrast, TEM did not visualize the many disordered, fully solvated PEG chains present in the voids between crystals. Finally, recognizing that a network's three dimensionality is ambiguous when assessed through two-dimensional microscopy projections, a small gel region was studied by TEM tomography, revealing a nearly isotropic three-dimensional arrangement of the curvilinear crystallites, which displayed remarkably uniform cylindrical cross sections.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Many‐body response of benzene at monolayer MoS 2 : Van der Waals interactions and spectral broadening

Abstract Models of surface enhancement of molecular electronic response properties are challenging for two reasons: (a) molecule‐surface interactions require a simultaneous solution of the molecular and the surface dynamic response (a daunting task), and (b) when solving for the electronic structure of the combined molecule + surface system, it is not trivial to single out the particular physical effects responsible for enhancement. To tackle this problem, in this work, we apply a formally exact decomposition of the system's response function into subsystem contributions by using subsystem density functional theory (DFT), which grants access to dynamic polarizabilities and optical spectra. In order to access information about the interactions between the subsystems, we extend a previously developed subsystem‐based adiabatic connection fluctuation‐dissipation theorem of DFT to separate the additive from the nonadditive correlation energy and identify the nonadditive correlation as the van der Waals interactions. As an example, we choose benzene adsorbed on monolayer MoS 2 . We isolate the contributions to benzene's dynamic response arising from the interaction with the surface, and for the first time, we evaluate the enhancements to the effectiveness of C 6 coefficients as a function of benzene‐MoS 2 distance and adsorption site. We also quantify the spectral broadening of the benzene's electronic excited states due to their interaction with the surface. We find that the broadening has a similar decay law with the molecule‐surface distance as the leading van der Waals interactions (ie, R −6 ) and that the surface enhancement of dispersion interactions between benzene molecules is less than 5% but is still large enough (0.5 kcal/mol) to likely play a role in the prediction of interface morphologies.

Umerbekova, Alina↗
DOE OSTI2023

Loop-level double-copy for massive fermions in the fundamental

We find that unitarity cuts and the duality between color and kinematics are sufficient constraints to bootstrap D-dimensional QCD scattering amplitudes starting from three-particle tree-level. Specifically, we calculate tree level amplitudes through six-points, as well as the four-point one-loop correction for massive fermions in the fundamental representation of the gauge group — constructing a color-dual representation of the latter for the first time. To do so we clarify a prescription for functional kinematic ansatze involving fermionic matter. The advantages of color-dual calculation, familiar from particles in the adjoint, also apply here: only a small number of basis topologies must be constrained via physical information of the theory, and algebraic relations propagate this to a full solution. As all the QCD amplitudes we construct here are color-dual, they trivially generate D-dimensional amplitudes in gravitational theories via double-copy construction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Machine learning enabled discovery of superhard and ultrahard carbon polymorphs

The demand for multifunctional materials has motivated the move from near-equilibrium materials to metastable i.e. out-of-equilibrium phases that can meet several desired target properties. The search for such metastable phases with exotic properties is non-trivial and often serendipitous. Inverse design approaches based on evolutionary search have been powerful tools, but such traditional searches have focused on identifying primarily stable and metastable materials with the lowest enthalpy. The inverse design of materials, with a focus on a desired property such as, for example, hardness is a challenging task because of the expensive computational cost involved in sampling multiple structures. The recent advances in machine learning have brought new powerful AI techniques to the forefront which can potentially revolutionize the inverse design and discovery of materials, especially metastable phases capable of meeting multifunctionality. Here, in this work, we develop and apply an automated reinforcement learning workflow for inverse design that integrates first principles physics and atomistic simulations with machine learning (ML), and high-performance computing to allow rapid exploration of the superhard and ultrahard metastable phases of Carbon. We demonstrate an automatic machine learning based inverse design workflow to map new undiscovered metastable states ranging from near equilibrium to those far-from-equilibrium that satisfy multiple property objectives, specifically bulk moduli, shear moduli and hardness. We create a comprehensive library of carbon stable and metastable phases with varying hardness and subsequently shortlist 10 top performing candidate carbon structures, including two newly reported phases, based on their hardness and characterize their temperature dependent mechanical properties. A neural network model is built using featurization of allotropes of carbon to predict the quasi-harmonic Gibbs free energies. The Gibbs free energies of the top performing phases are analyzed to get an estimate of the experimental synthesizability of these superhard and ultrahard carbon phases. In general, we show using machine learning based inverse design approaches how hitherto inaccessible metastable states can be identified and potentially synthesized to meet the demand for multifunctional materials.

Balasubramanian, Karthik [Univ. of Illinois, Chica↗
DOE OSTI2024

Drugging the entire human proteome: Are we there yet?

Each of the ~20 000 proteins in the human proteome is a potential target for compounds that bind to it and modify its function. The 3D structures of most of these proteins are now available. Here, we discuss the prospects for using these structures to perform proteome-wide virtual HTS (VHTS). Furthermore, we compare physics-based (docking) and AI VHTS approaches, some of which are now being applied with large databases of compounds to thousands of targets. Although preliminary proteome-wide screens are now within our grasp, further methodological developments are expected to improve the accuracy of the results.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Evolution and Degradation Patterns of Electrochemical Cells Based on the Analysis of Interfacial Phenomena at Li Metal Anode/Electrolyte Interfaces

In this work, we report the results of a theoretical–computational analysis of the solid electrolyte interphase (SEI) growth and degradation dynamics occurring in lithium metal batteries during cycling. We use ab initio-kinetic Monte Carlo simulations to generate a synthetic data set, which is analyzed by machine learning methods. We aim to determine: (i) how modifications in interfacial interaction energies between solid electrolyte interphase (SEI) blocks and between Li ions and SEI facets impact the Coulombic efficiency (CE) of the battery and (ii) what factors, including reactions, microscopic transport, and other interfacial events, may lead to cell performance “failure” during prolonged charge and discharge cycles, signaled as a sharp decay in the CE over cycling. The demonstration of our approach is done on a cell including a Li metal surface interfacing with a previously introduced state-of-the-art electrolyte, and the idea can be applied to any electrochemical system. Outcomes include the identification of the leading chemical, physical, and structural variables causing cell failure and relating them to the electrolyte formulation, thus paving the way to future more refined analysis and electrolyte design.

batteries↗
DOE OSTI2023

Modeling the Water Systems of the Western US to Support Climate‐Resilient Electricity System Planning

Abstract Electricity and water systems in the Western US (WUS) are closely connected, with hydropower comprising 20% of total annual WUS generation, and electricity related to water comprising about 7% of total WUS electricity use. Because of these interdependencies, the threat of climate change to WUS resources will likely have compounding electricity impacts on the Western Interconnect grid. This study describes a WUS‐wide water system model with a particular emphasis on estimating climate impacts on hydropower generation and water‐related electricity use, which can be linked with a grid expansion model to support climate‐resilient electricity planning. The water system model combines climatically‐driven physical hydrology and management of both water supply and demand allocation, and is applied to an ensemble of 15 climate scenarios out to 2050. Model results show decreasing streamflow in key basins of the WUS under most scenarios. Annual water‐related electricity use increases up to 4%, and by up to 6% during the summer months, driven by growing agricultural demands met increasingly through a shift toward energy‐intensive groundwater to replace declining surface water. Total annual hydropower generation changes by +5% to −20% by mid‐century but declines in most scenarios, with decreases in summer generation by up to nearly −30%. Water‐related electricity use increases tend to coincide with hydropower generation declines, annually and seasonally, demonstrating the importance of concurrently evaluating the climate signal on both water‐for‐energy and energy‐for‐water to inform planning for grid reliability and decarbonization goals.

13 HYDRO ENERGY↗
DOE OSTI2023

Analysis of Narrow Bipolar Events Using Mode Decomposition Methods

Multi-resolution analysis methods can reveal the underlying physical dynamics of nonstationary signals, such as those from lightning. In this paper we demonstrate the application of two multi-resolution analysis methods: Ensemble Empirical Mode Decomposition (EEMD) and Variational Mode Decomposition (VMD) in a comparative way in the analysis of electric field change waveforms from lightning. EEMD and VMD decompose signals into a set of Intrinsic Mode Functions (IMFs). The IMFs can be combined using distance and divergence metrics to obtain noise reduction or to obtain new waveforms that isolate the physical processes of interest while removing irrelevant components of the original signal. We apply the EEMD and VMD methods to the observations of three close Narrow Bipolar Events (NBEs) that were reported by Rison et al. The ΔE observations reveal the occurrence of complex oscillatory processes after the main NBE sferic. We show that both EEMD and VMD are able to isolate the oscillations from the main NBE, with VMD being more effective of the two methods since it requires the least user supervision. The oscillations are found to begin at the end of the NBEs' downward fast positive breakdown and appear to be produced by a half-wavelength standing wave within a weakly-conducting resonant ionization cavity left behind in the wake of the streamer-based NBE event. In conclusion, additional analysis shows that one of the NBEs was likely initiated by an energetic cosmic ray shower, and also corrects a misinterpretation in the literature that fast breakdown is an artifact of NBE-like events in interferometer observations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Nonlinear propagating modes beyond the phonons in fluorite-structured crystals

The vibrational energy of crystals is known to propagate in a fixed number of phonon branches allowed by symmetry. In the realm of nonlinear dynamics, however, additional nonlinear propagating modes are possible. Nonlinear propagating modes have unique properties that are important in many disciplines including optical communications, conducting polymers, biology, magnetism, and nuclear physics. Yet, despite the crucial importance of crystal lattice vibrations in fundamental and applied science, such additional propagating modes have not been observed in ordinary crystals. Here, we show that propagating modes exist beyond the phonons in fluorite-structured thoria, urania, and natural calcium fluoride using neutron scattering and first-principles calculations. These modes are observed at temperatures ranging from 5 K up to 1200 K, extend to frequencies 30–40% higher than the maximum phonon frequency, and travel at velocities comparable to or higher than the fastest phonon. The nonlinear origin of the modes is explained in part via perturbation theory, which approximately accounts for nonlinearity. Given that these modes are still clearly observed at 5 K, they are likely an inherent feature of the quantum ground state. The existence of these waves in three-dimensional crystals may have ramifications for material properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Grid-based minimization at scale: Feldman-Cousins corrections for light sterile neutrino search

High Energy Physics (HEP) experiments generally employ sophisticated statistical methods to present results in searches of new physics. In the problem of searching for sterile neutrinos, likelihood ratio tests are applied to short-baseline neutrino oscillation experiments to construct confidence intervals for the parameters of interest. The test statistics of the form Δχ2 is often used to form the confidence intervals, however, this approach can lead to statistical inaccuracies due to the small signal rate in the region-of-interest. In this paper, we present a computational model for the computationally expensive Feldman-Cousins corrections to construct a statistically accurate confidence interval for neutrino oscillation analysis. The program performs a grid-based minimization over oscillation parameters and is written in C++. Our algorithms make use of vectorization through Eigen3, yielding a single-core speed-up of 350 compared to the original implementation, and achieve MPI data parallelism by employing DIY. We demonstrate the strong scaling of the application at High-Performance Computing (HPC) sites. We utilize HDF5 along with HighFive to write the results of the calculation to file.

Wospakrik, Marianette↗
DOE OSTI2026

Superconducting low-beta Nb 3 Sn cavity for ATLAS and future ion accelerators

We report on a Nb 3 Sn-coated low-beta superconducting radio frequency (RF) cavity intended for accelerating ions. We aim to apply the cavity in ATLAS, our Argonne National Laboratory user facility for nuclear physics studies with ion beams in the energy range of 5–20 MeV u −1 . The Nb 3 Sn-coated cavity, a 145 MHz quarter-wave optimized for ions moving with velocity β = $v/c$ = 0.08 exhibits an order-of-magnitude reduction in RF losses into helium at 4.4 K compared to a superconducting niobium (Nb) cavity at the same frequency and temperature. Experimentally measured fields are among the highest to date for any Nb 3 Sn-coated cavity, reaching a peak surface magnetic field of 105 mT. We also present a practical solution to the problem of cavity frequency tuning. Tuning by mechanical deformation has been a challenge with Nb 3 Sn due to its brittle nature, however, using a set of techniques tailored to the properties of thin-film Nb 3 Sn on Nb, we can repeatably tune the cavity to the ATLAS master clock frequency after it is cooled, while maintaining the excellent performance characteristics. The same Nb 3 Sn cavity technology offers broad benefits for future ion accelerators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reduced-basis method for few-body bound-state emulation

Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel methods to perform systematic studies and quantify the uncertainties of models when confronted with experimental data. Here, this study presents an application of such an approach, the reduced basis method, to substantially lower computational costs by constructing a significantly smaller Hamiltonian subspace informed by previous solutions. Our method shows comparable efficiency and accuracy to other dimensionality reduction techniques on an artificial three-body bound system while providing a richer representation of physical information in its projection and training subspace. This methodological advancement can be applied in other contexts and has the potential to greatly improve our ability to systematically explore theoretical models and thus enhance our understanding of the fundamental properties of nuclear systems.

cluster models↗
DOE OSTI2024

Local enhancement in transient absorption spectroscopy by gating the resonance in the time domain

The concept of resonant perfect absorption, enabled by the combined action of pulse propagation and an auxiliary gate pulse, was recently proposed and demonstrated in a group of two-level systems [Y. He , ]. Here we exploit this method in a more realistic scenario by solving the coupled time-dependent Schrödinger equation and the Maxwell wave equation in helium. Through emptying the population of the 1 s 2 p excited state after its excitation, we explore the evolution of the spectral profile with time delay and propagation distance and link the observations to the controlled interference between the original field and the gated new field. We find that resonant absorption for higher-lying states can also be strongly enhanced, in spite of the congestion of multiple resonances and the presence of complex laser-induced couplings. Our results show that interferometric control of absorption using intense laser fields can be applied selectively in both the temporal and spatial domains. Published by the American Physical Society 2024

He, Yu (ORCID:0000000152120176)↗
DOE OSTI2023

A Case Study of Tunable White LED Lighting with Networked Lighting Controls (Emory University Cognitive Empowerment Program)

Emory University and Georgia Institute of Technology (Georgia Tech) partnered to create the Charlie and Harriet Schaffer Cognitive Empowerment Program (CEP) facility in northeast Atlanta. Together with the funders they are building a program to help individuals experiencing mild cognitive impairment (MCI) to maintain their physical and cognitive health, and independence as long as possible. In addition to applying effective strategies and therapies, the two research groups are investigating the responses of the MCI members to treatments that involve acoustical conditions, exercise and movement, and lighting changes that may support retention or relearning of skills. Care partners and family members receive support and instruction to improve home and work life, promoting joy, purpose, and wellness in the family groups. The lighting system uses tunable-white LEDs, employing luminaires with both warm and cool-color emitters that can be dimmed separately to produce any white correlated color temperature (CCT) between 2700 K and 6500 K. All luminaires were dimmable to achieve subdued or lively surroundings for different treatments, time-of-day, and mood. A central networked digital control system was employed to allow tuning of multiple spaces together (for example, bright, cool morning light could be programmed for extra stimulation, or lighting in all spaces at the end of the day could be reduced in both light output and CCT to promote relaxation and not interfere with the melatonin cycle of occupants). Almost all spaces were equipped with individual room control of dimming and color temperature with touch screens to allow users to tune the lighting as desired, but each room’s controls could also be specially programmed through the server in case the research staff were investigating lighting settings on learning, for example. The server incorporates a timeclock, and it is able to send signals to switch off all lighting after occupancy hours, or enable occupancy sensors to control the lighting. The bulk of the construction work was completed in January 2020. It was clear from an initial walk-through that although the lighting system produced the expected high light level with low-glare qualities of light, that there were issues and inconsistencies to be resolved. These were noted in an initial punchlist visit and expected to be resolved when the tech representatives from the agency visited with the electrical contractor in the following few weeks. What followed was 2.5 years of identifying unexpected lighting performance in terms of light output, color, scheduling, and occupancy. This report documents the issues encountered in the effort to get the lighting and controls systems to operate as intended. It concludes with guidance for design professionals and manufacturers to help avoid problematic complexity in future projects.

42 ENGINEERING↗
DOE OSTI2024

Surface Modified Fly Ash for Value Added Products (SuMo Fly Ash)

The objective of this project is to develop a technology to encapsulate coal fly ash particles in sulfurized vegetable oil, enhancing physical and mechanical properties of the fly ash as a filler material when applied in commercial products. This project significantly advances the knowledge base and technology for synthesizing coated fly ash particles for application in different polymer matrices to increase cross-linking, compatibility, air-entrainment and to decrease the leaching potential of metals of concern. Specifically, the project focuses on (a) collection, and characterization of fly ash material from coal power plants; (b) development of Sulfurized Vegetable Oil (SVO) modified (SuMo) fly ash and their detailed characterization; (c) evaluation of the mechanical properties of the SuMo fly ash incorporated plastic and rubber composites for potential replacement of CaCO 3 or carbon black as filler materials with SuMo fly ash in plastic and rubber composites; (d) leaching potential of SuMo fly ash and SuMo fly ash-incorporated plastic and rubber composites to determine the rate of release of trace metals. The major findings of this project are: i) Sulfurized Vegetable Oil coated fly ash (SuMo fly ash) was successfully prepared with a particle size of ≤ 45 micron which exhibited hydrophobicity of contact angle > 90°; ii) the coating reduces leaching of metals (e.g., B, Cr) from fly ash when exposed to water; iii) incorporation of SuMo fly ash increases thermal stability and yield strength of plastics; iv) SuMo coating helps disperse fly ash particles into cured rubbers, natural rubber; (v) SuMo fly ash-incorporated plastic/cured rubbers compounds protects against leaching of toxic elements.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Statistical Validation of Multiple Related Data Sets—Case Study Using Interstellar Boundary Explorer Satellite Data

Abstract Space scientists often face the question of whether data collected by different instruments are measurements of the same source population. This paper proposes a statistical validation method for evaluating the agreement between such related data sets. It offers a detailed case study focused on validating a new data set from the Interstellar Boundary Explorer (IBEX) mission, which serves as a practical how-to guide for similar analyses. Since 2008, the IBEX satellite has been gathering data on heliospheric energetic neutral atoms (ENAs) while being exposed to various sources of background noise, such as cosmic rays and solar energetic particles. The IBEX mission initially released only a qualified triple-coincidence (qABC) data product, which was designed to provide observations of ENAs free of background contamination. Further measurements revealed that the qABC data were in fact susceptible to contamination, having relatively low ENA counts and high background rates. To mitigate this issue, the mission team recently considered releasing a certain qualified double-coincidence (qBC) data product, which has roughly twice the detection rate of the qABC data product. This paper presents a simulation-based validation of the new qBC data product against the already-released qABC data product. The results show that the qBCs can plausibly be said to be measuring the same source population as the qABCs up to an average absolute deviation of 3.6%. Visual diagnostics provide additional confirmation of source rate coherence across data products. The framework introduced here is general and can be applied to other validation problems both within and outside the field of space physics.

79 ASTRONOMY AND ASTROPHYSICS↗