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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Solar neutrinos and the strongest oscillation constraints on scalar NSI

Scalar non-standard neutrino interactions (sNSI) is a scenario where neutrinos can develop a medium dependent contribution to their mass due to a new scalar mediator. This scenario differs from the commonly discussed vector mediator case in that the oscillation effect scales with density rather than density and neutrino energy. Thus the strongest oscillation constraint comes from solar neutrinos which experience the largest density in a neutrino oscillation experiment. We derive constraints on all the sNSI parameters as well as the absolute neutrino mass scale by combining solar and reactor data and find solar neutrinos to be > 1 order of magnitude more sensitive to sNSI than terrestrial probes such as long-baseline experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Flavoured warped axion

We consider a 5D extension of the DFSZ axion model that addresses both the axion quality and fermion mass hierarchy problems, and predicts flavour-dependent, off-diagonal axion-fermion couplings. The axion is part of a 5D complex scalar field charged under a U(1)PQ symmetry that is spontaneously broken in the bulk, and is insensitive to explicit PQ breaking on the UV boundary. Bulk Standard Model fermions interact with two Higgs doublets that can be localized on the UV boundary or propagate in the bulk to explain the fermion masses and mixings. When the Higgs doublets are localized on the UV boundary, they induce flavour diagonal couplings between the fermions and the axion. However, when the Higgs doublets propagate in the bulk, the overlap of the axion and fermion profiles generates flavour off-diagonal couplings. The effective scale of these off-diagonal couplings in both the quark and lepton sectors can be as small as 10 11 GeV, and therefore will be probed in future precision flavour experiments.

Global Symmetries↗
DOE OSTI2024

One-loop analysis of β decays in SMEFT

We perform a loop-level analysis of charged-current (CC) processes involving light leptons and quarks within the Standard Model Effective Field Theory (SMEFT). This work is motivated by the high precision reached in experiment and Standard Model calculations for CC decays of mesons, neutron, and nuclei, and by a lingering tension in the Cabibbo universality test. We identify the SMEFT operators that induce the largest loop-level contributions to CC processes. These include four-quark and four-fermion semileptonic operators involving two third-generation quarks. We discuss the available constraints on the relevant effective couplings and along the way we derive new loop-level bounds from K → πν$\overline{v}$ on four-quark operators involving two top quarks. We find that low-energy CC processes are quite competitive with other probes, set constraints that do not depend on flavor-symmetry assumptions, and probe operators involving third-generation quarks up to effective scales of Λ ≃ 8 TeV. Finally, we briefly discuss single-field ultraviolet completions that could induce the relevant operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Precision e + e − hemisphere masses in the dijet region with power corrections

We derive high-precision results for the e + e − heavy jet mass (HJM) dσ/dρ and dihemisphere mass (DHM) d 2 σ/(ds 1 ds 2 ) distributions, for s 1 ~ s 2 , in the dijet region. New results include: i) the N 3 LL resummation for HJM of large logarithms ln n (ρ) at small ρ including the exact two-loop non-global hemisphere soft function, the 4-loop cusp anomalous dimension and the 3-loop hard and jet functions, ii) N 3 LL results for DHM with resummation of logarithms ln(s 1,2 /Q 2 ) when there is no large separation between s 1 and s 2 , iii) profile functions for HJM to give results simultaneously valid in the peak and tail regions, iv) a complete two-dimensional basis of non-perturbative functions which can be used for double differential observables, that are needed for both HJM and DHM in the peak region, and v) an implementation of renormalon subtractions for large-angle soft radiation to $\mathcal{O}$ (α$^{3}_{s}$) together with a resummation of the additional large ln(Qρ/Λ QCD ) logarithms. Here Q is the e + e − center-of-mass energy. Our resummation results are combined with known fixed-order $\mathcal{O}$ (α$^{3}_{s}$) results and we discuss the convergence and remaining perturbative uncertainty in the cross section. We also prove that, at order 1/Q, the first moment of the HJM distribution involves an additional non-perturbative parameter compared to the power correction that shifts the tail of the spectrum (where 1 ≫ ρ ≫ Λ QCD /Q). This differs from thrust where a single non-perturbative parameter at order 1/Q describes both the first moment and the tail, and it disfavors models of power corrections employing a single non-perturbative parameter, such as the low-scale effective coupling model. In this paper we focus only on the dijet region, not the far-tail distribution for ρ ≳ 0.2 beyond which the trijet factorization and resummation become important.

Factorization↗
DOE OSTI2020

Current divisions and distributed Joule heating of two-dimensional grid microstructures

This work presents current divisions and distributed Joule heating of two-dimensional (2D) grid microstructures. The current divisions on 2×2, 4×4, and n×n grid microstructures made of the same conductive beams are analyzed theoretically, and Kirchhoff's voltage law (KVL) and Kirchhoff's current law (KCL) are employed to determine the current division factors and directions under different voltage input cases. The equivalent resistances and Joule heating power are therefore derived. 2D 2×2 grid microstructures made of gold (60 nm in thickness) and those made of near-equiatomic NiTi (850 nm in thickness) for various independent voltage input cases are fabricated by electron-beam evaporation and co-sputtering, respectively. The equivalent resistances of these grid microstructures are measured by four-terminal resistance measurement at ambient conditions, which show a good agreement with the theoretical results. Further investigation on the electrical resistivities of evaporated gold layer (4.85 × 10 -8 Ω ∙ m) and co-sputtered NiTi (1.23 × 10 -5 Ω ∙ m) reveals that the influences of scale effect and fabrication process on the resistivity cannot be neglected. As such, it is found to be necessary to consider the materials' resistivity in the fabricated grid microstructures before their electro-thermal analysis.

25 ENERGY STORAGE↗
DOE OSTI2023

A fast Fourier transform-based solver for elastic micropolar composites

This work presents a spectral micromechanical formulation for obtaining the full-field and homogenized response of elastic micropolar composites. The algorithm relies on a coupled set of convolution integral equations for the micropolar strains, where periodic Green’s operators associated with a linear homogeneous reference medium are convolved with functions of the Cauchy and couple stress fields that encode the material’s heterogeneity, as well as any potential material nonlinearity. Such convolution integral equations take an algebraic form in the reciprocal Fourier space that can be solved iteratively. In this vein, the fast Fourier transform (FFT) algorithm is leveraged to accelerate the numerical solution, resulting in a mesh-free formulation in which the periodic unit cell representing the heterogeneous material can be discretized by a regular grid of pixels in two dimensions (or voxels in three dimensions). For verification, the numerical solutions obtained with the micropolar FFT solver are compared with analytical solutions for a matrix with a dilute circular inclusion subjected to plane strain loading. The developed computational framework is then used to study length-scale effects and effective (micropolar) moduli of composites with various topological configurations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Cost analysis of hydrogen production by high-temperature solid oxide electrolysis

In this study, we estimate construction and operation costs of gigawatt-scale solid oxide electrolysis (SOE) facilities for producing high purity hydrogen gas from water. Manufacturing and assembly costs for two types of SOE cell stacks are estimated using a detailed design for manufacture and assembly (DFMA®) analysis. Modular balance of plant (BOP) process equipment is designed and sized with Aspen®, and cost estimated using equipment vendor quotes. Factory and on-site assembly and installation costs for SOEC stack and BOP equipment integration into modular SOE process units are calculated using a simplified DFMA® method. Total stack costs on a stack input power (SIP) basis reduce to <$100/kW e DC SIP for >500 MW e DC SIP /year production rates with electrode cermet, interconnects, and high-temperature heat treatments dominating the total cost. Integration of stacks with larger BOP equipment operating at higher pressures offers ~36% cost reduction in total facility capital cost due to an economies of physical scale effect since BOP equipment comprises >50% of facility costs. Optimized H 2 prices decrease from ~$\$$4/kgH 2 to ~$\$$2/kgH 2 for 1 GWe DCSIP facilities using $\$$0.025/kWh electricity price. All costs are reported in 2021 US dollars.

08 HYDROGEN↗
DOE OSTI2020

Catalytic consequences of hydrogen addition events and solvent-adsorbate interactions during guaiacol-H 2 reactions at the H 2 O-Ru(0 0 0 1) interface

Catalytic reactions of biomass-derived phenolics and H 2 occur on transition metal surfaces via competitive C–O cleavage and ring saturation pathways, with both requiring multiple hydrogen addition events before forming their respective rate limiting transition states. These events are markedly affected by solvent chemical identity, with polar protic solvents ionizing hydrogen adatoms (H*) to interfacial protons (H + ) and opening up new catalytic routes. Here, we establish the reaction coordinate space for guaiacol-H 2 reactions on Ru(0 0 0 1) using density functional theory and describe the atomic-scale effect of a polar protic solvent, H 2 O. Coupled H + and H* attack leads to quasi-equilibrated enol and keto intermediates as the precursors for C–O cleavage and ring saturation, respectively. For C–O cleavage, H 2 O solvent enables a lower energy pathway via concomitant transfer of the hydroxyl H + to the methoxy oxygen during C–OCH 3 cleavage, forming a charge separated [Ru(s)–(C 6 H 5 O – )…(H + )…OCH 3 ] transition state and reducing the barrier by up to 0.8 eV as compared to unassisted C–OCH 3 cleavage. For ring saturation, H* attack onto an unsaturated meta carbon is rate limiting with no direct solvent participation, suggesting that protic polar solvents selectively promote the C–O cleavage pathway. Taken together, we show that activating guaiacol for either C–O bond cleavage or ring saturation product formation depends on the reactive hydrogen identity (H* or H + ), enol/keto isomerization equilibrium, and accessibility of the proton assisted Car–OCH 3 cleavage transition state. Here, all such factors are tunable via changes to the solvent or metal identity.

09 BIOMASS FUELS↗
DOE OSTI2021

PUMIPic: A mesh-based approach to unstructured mesh Particle-In-Cell on GPUs

Unstructured mesh particle-in-cell, PIC, simulations executing on the current and next generation of massively parallel systems require new methods for both the mesh and particles to achieve performance and scalability on GPUs. The traditional approach to implementing PIC simulations defines data structures and algorithms in terms of particles with a full copy of the unstructured mesh on every process. To effectively scale the unstructured mesh and particles, mesh-based PIC uses the unstructured mesh as the predominant data structure with the particles stored in terms of the mesh entities. Here, this paper details the PUMIPic library, a framework for developing efficient and performance-portable mesh-based PIC simulations on GPU systems. A pseudo physics simulation based on a five-dimensional gyro-kinetic code for modeling plasma physics is used to examine the performance of PUMIPic. Scaling studies of the unstructured mesh partition and number of particles are performed up to 4096 nodes of the Summit system at Oak Ridge National Laboratory. The studies show that mesh-based PIC can utilize a partitioned mesh and maintain scaling up to system limitations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Suppression of the vacuum space-charge effect in fs-photoemission by a retarding electrostatic front lens

The performance of time-resolved photoemission experiments at fs-pulsed photon sources is ultimately limited by the e–e Coulomb interaction, downgrading energy and momentum resolution. Here, we present an approach to effectively suppress space-charge artifacts in momentum microscopes and photoemission microscopes. A retarding electrostatic field generated by a special objective lens repels slow electrons, retaining the k-image of the fast photoelectrons. The suppression of space-charge effects scales with the ratio of the photoelectron velocities of fast and slow electrons. Fields in the range from -20 to 01100 V/mm for E kin = 100 eV to 4 keV direct secondaries and pump-induced slow electrons back to the sample surface. Ray tracing simulations reveal that this happens within the first 40 to 3 μm above the sample surface for E kin = 100 eV to 4 keV. An optimized front-lens design allows switching between the conventional accelerating and the new retarding mode. Time-resolved experiments at E kin = 107 eV using fs extreme ultraviolet probe pulses from the free-electron laser FLASH reveal that the width of the Fermi edge increases by just 30 meV at an incident pump fluence of 22 mJ/cm2 (retarding field -21 V/mm). For an accelerating field of +2 kV/mm and a pump fluence of only 5 mJ/cm 2 , it increases by 0.5 eV (pump wavelength 1030 nm). At the given conditions, the suppression mode permits increasing the slow-electron yield by three to four orders of magnitude. The feasibility of the method at high energies is demonstrated without a pump beam at E kin = 3830 eV using hard x rays from the storage ring PETRA III. The approach opens up a previously inaccessible regime of pump fluences for photoemission experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

PluginPlay: Enabling exascale scientific software one module at a time

For many computational chemistry packages, being able to efficiently and effectively scale across an exascale cluster is a heroic feat. Collective experience from the Department of Energy’s Exascale Computing Project suggests that achieving exascale performance requires far more planning, design, and optimization than scaling to petascale. In many cases, entire rewrites of software are necessary to address fundamental algorithmic bottlenecks. This in turn requires a tremendous amount of resources and development time, resources that cannot reasonably be afforded by every computational science project. It thus becomes imperative that computational science transition to a more sustainable paradigm. Key to such a paradigm is modular software. While the importance of modular software is widely recognized, what is perhaps not so widely appreciated is the effort still required to leverage modular software in a sustainable manner. The present manuscript introduces PluginPlay, https://github.com/NWChemEx-Project/PluginPlay, an inversion-of-control framework designed to facilitate developing, maintaining, and sustaining modular scientific software packages. Here this manuscript focuses on the design aspects of PluginPlay and how they specifically influence the performance of the resulting package. Although, PluginPlay serves as the framework for the NWChemEx package, PluginPlay is not tied to NWChemEx or even computational chemistry. We thus anticipate PluginPlay to prove to be a generally useful tool for a number of computational science packages looking to transition to the exascale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Weak-form inference for hybrid dynamical systems in ecology

Species subject to predation and environmental threats commonly exhibit variable periods of population boom and bust over long timescales. Understanding and predicting such behaviour, especially given the inherent heterogeneity and stochasticity of exogenous driving factors over short timescales, is an ongoing challenge. A modelling paradigm gaining popularity in the ecological sciences for such multi-scale effects is to couple short-term continuous dynamics to long-term discrete updates. We develop a data-driven method utilizing weak-form equation learning to extract such hybrid governing equations for population dynamics and to estimate the requisite parameters using sparse intermittent measurements of the discrete and continuous variables. The method produces a set of short-term continuous dynamical system equations parametrized by long-term variables, and long-term discrete equations parametrized by short-term variables, allowing direct assessment of interdependencies between the two timescales. We demonstrate the utility of the method on a variety of ecological scenarios and provide extensive tests using models previously derived for epizootics experienced by the North American spongy moth ( Lymantria dispar dispar ).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Revisiting Huffman Coding: Toward Extreme Performance on Modern GPU Architectures

Today's high-performance computing (HPC) applications are producing vast volumes of data, which are challenging to store and transfer efficiently during the execution, such that data compression is becoming a critical technique to mitigate the storage burden and data movement cost. Huffman coding is arguably the most efficient Entropy coding algorithm in information theory, such that it could be found as a fundamental step in many modern compression algorithms such as DEFLATE. On the other hand, today's HPC applications are more and more relying on the accelerators such as GPU on supercomputers, while Huffman encoding suffers from low throughput on GPUs, resulting in a significant bottleneck in the entire data processing. In this paper, we propose and implement an efficient Huffman encoding approach based on modern GPU architectures, which addresses two key challenges: (1) how to parallelize the entire Huffman encoding algorithm, including codebook construction, and (2) how to fully utilize the high memory-bandwidth feature of modern GPU architectures. The detailed contribution is fourfold. (1) We develop an efficient parallel codebook construction on GPUs that scales effectively with the number of input symbols. (2) We propose a novel reduction based encoding scheme that can efficiently merge the codewords on GPUs. (3) We optimize the overall GPU performance by leveraging the state-of-the-art CUDA APIs such as Cooperative Groups. (4) We evaluate our Huffman encoder thoroughly using six real-world application datasets on two advanced GPUs and compare with our implemented multi-threaded Huffman encoder. Experiments show that our solution can improve the encoding throughput by up to 5.0x and 6.8x on NVIDIA RTX 5000 and V100, respectively, over the state-of-the-art GPU Huffman encoder, and by up to 3.3x over the multi-thread encoder on two 28-core Xeon Platinum 8280 CPUs.

Tian, Jiannan↗
DOE OSTI2024

OReole-FM: successes and challenges toward billion-parameter foundation models for high-resolution satellite imagery

While the pretraining of Foundation Models (FMs) for remote sensing (RS) imagery is on the rise, models remain restricted to a few hundred million parameters. Scaling models to billions of parameters has been shown to yield unprecedented benefits including emergent abilities, but requires data scaling and computing resources typically not available outside industry R&D labs. In this work, we pair high-performance computing resources including Frontier supercomputer, America's first exascale system, and high-resolution optical RS data to pretrain billion-scale FMs. Our study assesses performance of different pretrained variants of vision Transformers across image classification, semantic segmentation and object detection benchmarks, which highlight the importance of data scaling for effective model scaling. Moreover, we discuss construction of a novel TIU pretraining dataset, model initialization, with data and pretrained models intended for public release. By discussing technical challenges and details often lacking in the related literature, this work is intended to offer best practices to the geospatial community toward efficient training and benchmarking of larger FMs.

Ambrozio Dias, Philipe↗
DOE OSTI2024

Tusqh

SAND2025-00675O Tusqh is a software tool that generates cubical meshes in 2D and 3D and computes the homology of these meshes using persistent homology. It includes a grid cell in the output if its volume-fraction is above a selectable threshold, estimated by sampling points within the cell. Tusqh incorporates anti-aliasing algorithms to mitigate grid orientation and scale effects. It is designed for creating finite element meshes for simulations and can be used in various applications such as heat diffusion, mechanical simulations, and computer graphics rendering. The software outputs meshes in an open format compatible with downstream software. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗
DOE OSTI2023

Overestimated prediction using polygenic prediction derived from summary statistics

When polygenic risk score (PRS) is derived from summary statistics, independence between discovery and test sets cannot be monitored. We compared two types of PRS studies derived from raw genetic data (denoted as rPRS) and the summary statistics for IGAP (sPRS). Two variables with the high heritability in UK Biobank, hypertension, and height, are used to derive an exemplary scale effect of PRS. sPRS without APOE is derived from International Genomics of Alzheimer’s Project (IGAP), which records ΔAUC and ΔR 2 of 0.051 ± 0.013 and 0.063 ± 0.015 for Alzheimer’s Disease Sequencing Project (ADSP) and 0.060 and 0.086 for Accelerating Medicine Partnership - Alzheimer’s Disease (AMP-AD). On UK Biobank, rPRS performances for hypertension assuming a similar size of discovery and test sets are 0.0036 ± 0.0027 (ΔAUC) and 0.0032 ± 0.0028 (ΔR 2 ). For height, ΔR 2 is 0.029 ± 0.0037. Considering the high heritability of hypertension and height of UK Biobank and sample size of UK Biobank, sPRS results from AD databases are inflated. Independence between discovery and test sets is a well-known basic requirement for PRS studies. However, a lot of PRS studies cannot follow such requirements because of impossible direct comparisons when using summary statistics. Thus, for sPRS, potential duplications should be carefully considered within the same ethnic group.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Mitigating Transition in the Fermilab Booster Using a Triple Phase Jump

The PIP-II project will significantly enhance neutrino production for DUNE, Fermilab’s flagship long-baseline neutrino oscillation experiment, by doubling the beam power delivered by the accelerator complex. To achieve this, the total charge injected from the new PIP-II linac into the Booster rapid cycling synchrotron (RCS) will increase from $4.5\times 10^{12}$ to $6.5\times 10^{12}$ protons per pulse. Simultaneously, the Booster’s ramp rate will rise from 15 to 20 Hz, while the injection energy will go from 400 MeV to 800 MeV. The Booster accelerates the beam to 8 GeV and crosses transition at $\gamma_t=5.45$. In current operations, no dedicated $\gamma_t$ jump system is employed; instead, longitudinal emittance growth is controlled via an active quadrupole-mode feedback system. Downstream, the Recycler Ring uses slip-stacking to accumulate beam and increase bunch intensity. However, this process imposes a constraint on the longitudinal emittance at Booster extraction, limiting it to 0.1 eV-s (95\%) to avoid excessive particle loss. Because collective effects scale with intensity, additional measures to mitigate transition crossing may be required to stay below this limit. One potential approach is the so-called triple phase-jump technique. While the method has known limitations, it offers some advantages: it can be implemented using the existing digital low-level RF (LLRF) system, requires no additional magnets or pulsed power supplies, and remains compatible with quadrupole-mode feedback.

Ostiguy, J.-F. [Fermilab] (ORCID:0000000290883681)↗
DOE OSTI2020

Re-Envisioning RCx: Achieving Max Potential HVAC Controls Retrofits through Modernized BAS Hardware and Software

Most existing buildings have sub-optimal heating, ventilation, and air conditioning (HVAC) controls, resulting in wasted energy and occupant discomfort. Retro-commissioning (RCx) addresses many of these issues, but it is a lengthy and highly customized process. Limited capabilities of existing building automation system hardware restricts the scope of most RCx projects. Incentive programs consider building automation system (BAS) hardware retrofits to be high-capital investments and do not allow them in typical RCx programs. This paper describes work that the authors are leading to facilitate technical and market innovation in the BAS industry to unlock large savings in existing commercial buildings through deep retrofits of BAS hardware and software. California and New York research projects are demonstrating BAS retrofits leveraging the American Society of Heating, Refrigeration, and Air Conditioning Engineers’ (ASHRAE) new Guideline 36 high performance sequences of operation to achieve greater than 20 percent whole building energy savings, while saving costs and reducing risk through streamlined processes and standardization across BAS manufacturer product lines and across implementation practices. This paper describes market barriers that impede achieving deep savings from BAS retrofits in custom incentive and traditional RCx programs and presents a new maximum potential BAS retrofit model that addresses these barriers. The new model leverages the authors’ efforts in market enablement through open standards, BAS industry partnerships, and tools for cost-effective scaling that includes tools for project screening, savings calculations, and measurement and verification (M&V). This approach is widely applicable and will be ready for at-scale implementation within two years.

Paliaga, Gwelen↗