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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics

Identification of compounds with minimal ambiguity remains a central challenge in mass spectrometry-based metabolomics. Conventional compound identification relies on comparing analytical signatures (e.g., mass-to-charge ratio, collision cross section, tandem mass spectra) against reference data obtained from measurements of authentic chemical standards. The breadth of annotatable compounds using this approach is necessarily limited by availability of authentic standards, analytical throughput, and resolving power of the separations that underly the measurements. The maturation of computational methods, both theory-driven and artificial intelligence/machine learning-based, for prediction of various molecular properties relevant to multidimensional mass spectrometry measurements has opened the door to a new “reference-free” paradigm of compound annotation. Through augmenting existing reference data for molecular properties with computational predictions, the universe of identifiable chemical species can be expanded significantly beyond its current limits. An unexplored aspect of this novel approach is understanding how to gauge confidence in resulting annotations, especially as the compound search space is expanded. Intuitively, the confidence of a compound annotation is related to the inherent discriminatory power of the molecular properties used for identification, as well as the precision with which the properties are measured or predicted. In this work, we characterize this relationship between measurement precision and identification probability in a systematic and quantitative fashion for a defined region of chemical space that includes organic small molecule metabolites. Importantly, this work establishes a framework for conducting metabolite identification probability analysis that enables others to quantify this relationship for their own compounds and properties of interest.

Metabolite Identification↗
DOE OSTI2021

Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

Here we present a second-order recursive Fermi-operator expansion scheme using mixed precision floating point operations to perform electronic structure calculations using tensor core units. A performance of over 100 teraFLOPs is achieved for half-precision floating point operations on Nvidia’s A100 tensor core units. The second-order recursive Fermi-operator scheme is formulated in terms of a generalized, differentiable deep neural network structure, which solves the quantum mechanical electronic structure problem. We demonstrate how this network can be accelerated by optimizing the weight and bias values to substantially reduce the number of layers required for convergence. We also show how this machine learning approach can be used to optimize the coefficients of the recursive Fermi-operator expansion to accurately represent the fractional occupation numbers of the electronic states at finite temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Precise Colloidal Plasmonic Photocatalysts Constructed by Multistep Photodepositions

Natural photosynthesis relies on a sophisticated charge transfer pathway among multiple components with precise spatial, energetic, and temporal organizations in the aqueous environment. It continues to inspire and challenge the design and fabrication of artificial multicomponent colloidal nanostructures for solar-to-fuel conversion. Herein, we introduce a plasmonic photocatalyst synthesized with colloidal methods with five integrated components including cocatalysts installed in orthogonal locations. The precise deposition of individual inorganic components on an Au/TiO 2 nanodumbell nanostructure is enabled by photoreduction and photo-oxidation, which selectively occurs at the TiO 2 tip sites and Au lateral sites, respectively. Under visible-light irradiation, the photocatalyst exhibited activity of oxygen evolution from water without scavengers. Here, we demonstrate that each component is essential for improving the photocatalytic performance. In addition, mechanistic studies suggest that the photocatalytic reaction requires combining the hot charge carriers derived from exciting both the d-sp interband transition and the localized surface plasmon resonance of Au.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Improving statistical precision in Monte Carlo samples with negative weights via reweighting and uncertainty quantification

High statistical precision is critical for Monte Carlo (MC) samples in high energy physics and is degraded by negatively weighted events. This paper investigates a procedure to learn the relationship between the negative and positive weight distributions of any sample, allowing the reduction of statistical uncertainty by reweighting kinematically equivalent events with the same sign. A robust uncertainty quantification method is required for the practical application of such method. Two methods for the estimation of the reweighting uncertainty are developed: one at the event and another one at the final observable level. The latter method is strongly favored. The gains in statistical precision are then quantified. The method is demonstrated on Sherpa vector boson plus jets samples when using all generated events and when restricted to the signal region of a mock analysis. It is demonstrated to significantly reduce stochastic behavior in sparse MC samples while decreasing the overall uncertainty with a sufficiently well-known reweighting function.

Monte Carlo methods↗
DOE OSTI2020

Evaluating Precision of Measured Radionuclide Ambient Air Concentrations

According to AIRNET – Quality Assurance Project Plan for the Radiological Air Sampling Network, SOP-5140, Revision 2 (to become EPC-CP-PIP-5140): “The regulation 40 CFR Part 61.93 requires that the system be able to readily detect a dose of 1.0 mrem above background. Following statistical principles and assuming 95% confidence for such a measurement, we require that 95% of all measurements must fall within two standard deviations of the mean. This represents the minimum acceptable precision for decision making.” An independent assessment of the Rad-NESHAP program completed in early 2019 found that no documentation existed proving that the Airnet data meets the precision defined above. Therefore, to address this particular finding, Airnet concentration data was pulled from the Environmental Information Management (EIM), a cloud-based database maintained by Locus Technologies, for analysis.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A Platform Technology for High-throughput Atomically Precise Manufacturing: Mechatronics at the Atomic Scale

The main objective of this project is to invent the necessary enabling technologies for high throughput atomically precise manufacturing (APM). APM is an emerging technology that refers to any manufacturing capability that enables fabrication of atomically precise structures, components, and devices under programmable control. APM will require positional assembly at the atomic and/or molecular scale, as well as at the nano and microscales using hierarchical assembly to create products ranging from nanoscale and quantum devices to macroscale systems and materials. This project builds on the expectation that commercial viability of APM will depend on a high level of parallelism to achieve the required throughput, a capability that currently does not exist. This project is the first attempt to address this key technological bottleneck.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Dual-Responsive Turn-On T 1 Imaging-Guided Mild Photothermia for Precise Apoptotic Cancer Therapy

Apoptosis has gained increasing attention in cancer therapy as an intrinsic signaling pathway, which leads to minimal leakage of waste products from a dying cell to neighboring normal cells. Among various stimuli to trigger apoptosis, mild hyperthermia is attractive but confronts limitations of non-specific heating and acquired resistance from elevated expression of heat shock proteins. Here, a dual-stimulation activated turn-on T 1 imaging-based nanoparticulate system (DAS) is developed for mild photothermia (≈43 °C)-mediated precise apoptotic cancer therapy. In the DAS, a superparamagnetic quencher (ferroferric oxide nanoparticles, Fe 3 O 4 NPs) and a paramagnetic enhancer (Gd-DOTA complexes) are connected via the N6-methyladenine (m 6 A)-caged, Zn 2+ -dependent DNAzyme molecular device. The substrate strand of the DNAzyme contains one segment of Gd-DOTA complex-labeled sequence and another one of HSP70 antisense oligonucleotide. When the DAS is taken up by cancer cells, overexpressed fat mass and obesity-associated protein (FTO) specifically demethylates the m 6</-sup>A group, thereby activating DNAzymes to cleave the substrate strand and simultaneously releasing Gd-DOTA complex-labeled oligonucleotides. The restored T 1 signal from the liberated Gd-DOTA complexes lights up the tumor to guide the location and time of deploying 808 nm laser irradiation. Afterward, locally generated mild photothermia works in concert with HSP70 antisense oligonucleotides to promote apoptosis of tumor cells. This highly integrated design provides an alternative strategy for mild hyperthermia-mediated precise apoptotic cancer therapy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Visible to NIR‐II Photoluminescence of Atomically Precise Gold Nanoclusters

Abstract Atomically precise gold nanoclusters (NCs) have emerged as a new class of precision materials and attracted wide interest in recent years. One of the unique properties of such nanoclusters pertains to their photoluminescence (PL), for it can widely span visible to near‐infrared–I and –II wavelengths (NIR‐I/II), and even beyond 1700 nm by manipulating the size, structure, and composition. The current research efforts focus on the structure–PL correlation and the development of strategies for raising the PL quantum yields, which is nontrivial when moving from the visible to the near‐infrared wavelengths, especially in the NIR–II regions. This review summarizes the recent progress in the field, including i) the types of PL observed in gold NCs such as fluorescence, phosphorescence, and thermally activated delayed fluorescence, as well as dual emission; ii) some effective strategies that are devised to improve the PL quantum yield (QY) of gold NCs, such as heterometal doping, surface rigidification, and core phonon engineering, with double‐digit QYs for the NIR PL on the horizons; and iii) the applications of luminescent gold NCs in bioimaging, photosensitization, and optoelectronics. Finally, the remaining challenges and opportunities for future research are highlighted.

Liu, Zhongyu↗
DOE OSTI2020

Precise Control of Phase Separation Enables 12% Efficiency in All Small Molecule Solar Cells

Abstract Compared to conjugated polymers, small‐molecule organic semiconductors present negligible batch‐to‐batch variations, but presently provide comparatively low power conversion efficiencies (PCEs) in small‐molecular organic solar cells (SM‐OSCs), mainly due to suboptimal nanomorphology. Achieving precise control of the nanomorphology remains challenging. Here, two new small‐molecular donors H13 and H14 , created by fluorine and chlorine substitution of the original donor molecule H11 , are presented that exhibit a similar or higher degree of crystallinity/aggregation and improved open‐circuit voltage with IDIC‐4F as acceptor. Due to kinetic and thermodynamic reasons, H13 ‐based blend films possess relatively unfavorable molecular packing and morphology. In contrast, annealed H14 ‐based blends exhibit favorable characteristics, i.e., the highest degree of aggregation with the smallest paracrystalline π–π distortions and a nanomorphology with relatively pure domains, all of which enable generating and collecting charges more efficiently. As a result, blends with H13 give a similar PCE (10.3%) as those made with H11 (10.4%), while annealed H14 ‐based SM‐OSCs have a significantly higher PCE (12.1%). Presently this represents the highest efficiency for SM‐OSCs using IDIC‐4F as acceptor. The results demonstrate that precise control of phase separation can be achieved by fine‐tuning the molecular structure and film formation conditions, improving PCE and providing guidance for morphology design.

Bin, Haijun↗
DOE OSTI2021

Comparative studies of 2HDMs under the Higgs boson precision measurements

We perform comparative studies for four types of the two Higgs Doublet Models (2HDMs) under the precision measurements of the Standard Model (SM) Higgs observables at the proposed Higgs factories. We explore the discovery potential based on the hypothetical deviations in the precision data for the 2HDMs up to one-loop level. We find 5σ observability from the χ2 fitting in a significant theory parameter space at future Higgs factories. For the Type-I 2HDM, regions with cos(β - α) ≲ -0.1 or cos(β - α) ≳ 0.08 are discoverable at more than 5σ level. For the other three types of 2HDMs, the 5σ region is even bigger: | cos(β - α)| ≳ 0.02 for tan β ~ 1. At small and large values of tan β, the region in cos(β - α) is further tightened. We examine the extent to which the different 2HDM theories may be distinguishable from one to the other at the 95% Confidence Level with four benchmark points as case studies. We show that a large part of the parameter space of the other types of 2HDMs can be distinguished from the benchmark points of the target model. The impacts of loop corrections are found to be significant in certain parameter regions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Precision Higgs couplings in neutral naturalness models: an effective field theory approach

The Higgs sector in neutral naturalness models provides a portal to the hidden sectors, and thus measurements of Higgs couplings at current and future colliders play a central role in constraining the parameter space of the model. We investigate a class of neutral naturalness models, in which the Higgs boson is a pseudo-Goldstone boson from the universal SO(N)/SO(N - 1) coset structure. Integrating out the radial mode from the spontaneous global symmetry breaking, we obtain various dimension-six operators in the Standard Model effective field theory, and calculate the low energy Higgs effective potential with radiative corrections included. We perform a χ 2 fit to the Higgs coupling precision measurements at current and future colliders and show that the new physics scale could be explored up to 2.3 (2.4) TeV without (with) the Higgs invisible decay channels at future Higgs factories. The limits are comparable to the indirect constraints obtained via electroweak precision measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Precision measurements of Higgs hadronic decay modes at the FCC-ee

The expected precision at the FCC-ee on the product $σ$ x $\mathcal{B} \large{(}H → b\bar{b}, c\bar{c}, s\bar{s}, gg\large{)}$ of Higgs boson production cross sections times branching ratios of hadronic decays is presented. This study provides the first comprehensive determination of all major hadronic Higgs decay modes in a combined fit at future $e^+e^−$ colliders, using both Higgs-strahlung $(ZH)$ and Vector boson fusion $(v\bar{v}H)$ production processes, with a full treatment of interference effects in the $v\bar{v}jj$ final state. It assumes four identical IDEA detectors collecting $e^+e^−$ collisions at $\sqrt{s}$ = 240 and 365 GeV. The combination of all channels across both energies, with full covariance between production and decay modes, yields a production cross-section times branching-ratio precision at the percent to per-mil level for the dominant hadronic final states $(b\bar{b}, c\bar{c}, gg)$. These results provide a comprehensive input to the determination of Higgs coupling projections at the FCC-ee, and they establish for the first time sensitivity to the rare decay $H → s\bar{s}$, demonstrating that FCC-ee has the potential to provide evidence of the strange-quark Yukawa coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

The benefits of diligence: how precise are predicted gravitational wave spectra in models with phase transitions?

Models of particle physics that feature phase transitions typically provide predictions for stochastic gravitational wave signals at future detectors and such predictions are used to delineate portions of the model parameter space that can be constrained. The question is: how precise are such predictions? Uncertainties enter in the calculation of the macroscopic thermal parameters and the dynamics of the phase transition itself. We calculate such uncertainties with increasing levels of sophistication in treating the phase transition dynamics. Currently, the highest level of diligence corresponds to careful treatments of the source lifetime; mean bubble separation; going beyond the bag model approximation in solving the hydrodynamics equations and explicitly calculating the fraction of energy in the fluid from these equations rather than using a fit; and including fits for the energy lost to vorticity modes and reheating effects. The lowest level of diligence incorporates none of these effects. We compute the percolation and nucleation temperatures, the mean bubble separation, the fluid velocity, and ultimately the gravitational wave spectrum corresponding to the level of highest diligence for three explicit examples: SMEFT, a dark sector Higgs model, and the real singlet-extended Standard Model (xSM). In each model, we contrast different levels of diligence in the calculation and find that the difference in the final predicted signal can be several orders of magnitude. Our results indicate that calculating the gravitational wave spectrum for particle physics models and deducing precise constraints on the parameter space of such models continues to remain very much a work in progress and warrants care.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Precision inclusive Higgs physics at e+e- colliders with tracking detectors and without calorimetry

A primary goal of a future e + e - collider program will be the precision measurement of Higgs boson properties. For practical reasons it is of interest to determine the minimal set of detector specifications required to reach this and other scientific goals. Here we investigate the precision obtainable for the e + e - Zh μ + μ - X inclusive cross section and the Higgs boson mass using the di-muon recoil method, considering a detector that has only an inner tracking system within a solenoidal magnetic field, surrounded by many nuclear interaction lengths of absorbing material, and an outer muon identification system. We find that the sensitivity achievable in these measurements with such a tracking detector is only marginally reduced compared to that expected for a general purpose detector with additional electromagnetic and hadronic calorimeter systems. The difference results mainly from multi-photon backgrounds that are not as easily rejected with tracking detectors. We also comment on the prospects for an analogous measurement of the e + e - → Zh → e + e - X inclusive cross section. Finally, we study searches for light scalars utilizing the di-muon recoil method, estimating the projected reach with a tracking or general purpose detector.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Precision cosmological constraints on atomic dark matter

Abstract Atomic dark matter is a simple but highly theoretically motivated possibility for an interacting dark sector that could constitute some or all of dark matter. We perform a comprehensive study of precision cosmological observables on minimal atomic dark matter, exploring for the first time the full parameter space of dark QED coupling and dark electron and proton masses (α D ,$$ {m}_{e_D} $$ m e D ,$$ {m}_{p_D} $$ m p D ) as well as the two cosmological parameters of aDM mass fractionf D and temperature ratioξat time of SM recombination. We also show how aDM can accommodate the (H 0 , S 8 ) tension from late-time measurements, leading to a better fit than ΛCDM or ΛCDM + dark radiation. Furthermore, including late-time measurements leads to closed contours of preferredξand dark hydrogen binding energy. The dark proton mass is seemingly unconstrained. Our results serve as an important new jumping-off point for future precision studies of atomic dark matter at non-linear and smaller scales.

Physics↗
DOE OSTI2022

A precision test of averaging in AdS/CFT

We reconsider the role of wormholes in the AdS/CFT correspondence. We focus on Euclidean wormholes that connect two asymptotically AdS or hyperbolic regions with $\mathbb{S}$ 1 × $\mathbb{S}$ d-1 boundary. There is no solution to Einstein’s equations of this sort, as the wormholes possess a modulus that runs to infinity. To find on-shell wormholes we must stabilize this modulus, which we can do by fixing the total energy on the two boundaries. Such a wormhole gives the saddle point approximation to a non-standard problem in quantum gravity, where we fix two asymptotic boundaries and constrain the common energy. Crucially the dual quantity does not factorize even when the bulk is dual to a single CFT, on account of the fixed energy constraint. From this quantity we extract a smeared version of the microcanonical spectral form factor. For a chaotic theory this quantity is self-averaging, i.e. well-approximated by averaging over energy windows, or over coupling constants. We go on to give a precision test involving the microcanonical spectral form factor where the two replicas have slightly different coupling constants. In chaotic theories this form factor is known to smoothly decay at a rate universally predicted in terms of one replica physics, provided that there is an average either over a window or over couplings. We compute the expected decay rate for holographic theories, and the form factor from a wormhole, and the two exactly agree for a wide range of two-derivative effective field theories in AdS. This gives a precision test of averaging in AdS/CFT. Our results interpret a number of confusing facts about wormholes and factorization in AdS and suggest that we should regard gravitational effective field theory as a mesoscopic description, analogous to semiclassical mesoscopic descriptions of quantum chaotic systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

New loading method for high precision Sm isotope analysis of nuclear materials using thermal ionization mass spectrometry

This work demonstrates an analytical protocol for high precision Sm isotope analysis by thermal ionization mass spectrometry (TIMS) using a Pt activator. Here, the method permits precise measurements of small aliquots (1–20 ng) of Sm on single Re filament using a modified static-total evaporation technique. This study represents the first attempt to use such protocols for Sm isotope analyses while reducing the loading size of Sm for TIMS. The method could potentially be deployed to study geological, meteorites and lunar samples containing low Sm concentrations, to monitor neutron irradiation exposure based on 149,150 Sm, or to measure Sm isotopic composition in other types of nuclear samples.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

High-precision measurements of half-lives for 69 Ge, 73 Se, 83 Sr, 85 mSr, and 63 Zn radionuclides relevant to the astrophysical p-process via photoactivation at the Madison Accelerator Laboratory

The ground state half-lives of 69 Ge, 73 Se, 83 Sr, 63 Zn, and the half-life of the 1/2 - isomer in 85 Sr have been measured with high precision using the photoactivation technique at an unconventional bremsstrahlung facility that features a repurposed medical electron linear accelerator. The γ -ray activity was counted over about 6 half-lives with a high-purity germanium detector, enclosed into an ultra low-background lead shield. The measured half-lives are: T 1/2 ( 69 Ge) = 38.82 ± 0.07 (stat) ± 0.06 (sys) h; T 1/2 ( 73 Se) = 7.18 ± 0.02 (stat) ± 0.004 (sys) h; T 1/2 ( 83 Sr) = 31.87 ± 1.16 (stat) ± 0.42 (sys) h; T 1/2 ( 85m Sr) = 68.24 ± 0.84 (stat) ± 0.11 (sys) min; T 1/2 ( 63 Zn) = 38.71 ± 0.25 (stat) ± 0.10 (sys) min. These high-precision half-life measurements will contribute to a more accurate determination of corresponding ground-state photoneutron reaction rates, which are part of a broader effort of constraining statistical nuclear models needed to calculate stellar nuclear reaction rates relevant for the astrophysical p -process nucleosynthesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗