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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

An atomic cluster expansion potential for twisted multilayer graphene

Twisted multilayer graphene, characterized by its moiré patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising approach to model such systems. Our work develops a method to generate training and test datasets for fitting MLIPs that capture all possible misalignments but remain small-scale to facilitate efficient data generation and parameter estimation. To achieve this, we generate configurations with periodic boundary conditions suitable for density functional theory calculations, and then introduce an internal twist and shift within those supercell structures. Using this technique, supplemented with an active learning workflow, we fit an Atomic Cluster Expansion potential for simulating twisted multilayer graphene and test it for accuracy and robustness on a range of simulation tasks.

2D materials↗
DOE OSTI2022

Late day measurement of excised branches results in uncertainty in the estimation of two stomatal parameters derived from response curves in Populus deltoides Bartr. x Populus nigra L.

Many terrestrial biosphere models depend on an understanding of the relationship between stomatal conductance and photosynthesis. However, unlike the measurement of photosynthetic parameters, such as the maximum carboxylation capacity, where standard methods (e.g., CO 2 response or ACi curves) are widely accepted, a consensus method for empirically measuring parameters representing stomatal response has not yet emerged. Most models of stomatal response to environment represent stomatal conductance as being bounded by a lower intercept parameter (g 0 ), and linearly scaled based on a multivariate term described by the stomatal slope parameter (g 1 ). Here we employ the widely used Unified Stomatal Optimization model, to test whether g 1 and g 0 parameters are impacted by the choice of measurement method, either on an intact branch, or a cut branch segment stored in water. We measured paired stomatal response curves on intact and excised branches of a hybrid poplar clone (Populus deltoides Bartr. x Populus nigra L. OP367), measured twice over a diurnal period. We found that predawn branch excision did not significantly affect measured g 0 and g 1 when measured within 4 h of excision. Measurement in the afternoon resulted in significantly higher values of g 1 and lower values of g0, with values changing by 55% and 56% respectively. Excision combined with afternoon measurement resulted in a marked effect on parameter estimates, with g1 increasing 89% from morning to afternoon and a 25% lower g 1 for cut branches than those measured in situ. We also show that in hybrid poplar the differences in parameter estimates obtained from plants measured under different conditions can directly impact models of canopy function, reducing modeled transpiration by 18% over a simulated 12.5-hour period. While these findings are only for a single isohydric woody species, our findings suggest that stomatal optimality parameters may not remain constant throughout the day.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

High precision 5 MeV Mott polarimeter

We report on the design and performance of a Mott polarimeter optimized for a nominal 5-MeV electron beam from the Continuous Electron Beam Accelerator Facility (CEBAF) injector. The rf time structure of this beam allows the use of time of flight in the scattered electron detection, making it possible to cleanly isolate those detected electrons that originate from the scattering foil, and resulting in measured scattering asymmetries which are exceptionally stable over a broad range of beam conditions, beam currents, and foil thicknesses. In two separate series of measurements from two different photocathode electron sources, we have measured the Mott scattering asymmetries produced by an approximately 86% transversely polarized electron beam incident on ten gold foils with nominal thicknesses between 50 and 1000 nm. The statistical uncertainty of the measured asymmetry from each foil is below 0.25%. Within this statistical precision, the measured asymmetry was unaffected by ±1-mm shifts in the beam position on the target foil, and by beam current changes and dead-time effects over a wide range of beam currents. The overall uncertainty of our beam polarization measurement, arising from the uncertainty in the value of the scattering asymmetry at zero foil thickness as determined from our fits to the measured asymmetries versus scattering foil thicknesses, the estimated systematic effects, and the (dominant) uncertainty from the calculation of the theoretical Sherman function, is 0.61%. A simulation of the polarimeter using geant4 has confirmed that double scattering in the target foil is the sole source of the dependence of the measured asymmetry on foil thickness, and gives a result for the asymmetry versus foil thickness in good agreement with both our measurements and a simple calculation. Future measurements at different beam energies and with target foils of different atomic numbers will seek to bound uncertainties from small effects such as radiative corrections to the calculation of the polarimeter analyzing power. A simultaneous high-precision measurement of the beam polarization with a different polarimeter, AESOP (Accurate Electron Spin Optical Polarimeter), under development at the University of Nebraska, clearly possible at the CEBAF accelerator, will allow a high-precision comparison of our measured asymmetries with theoretical calculations of the Mott analyzing power. Finally, the improved precision of the current Mott polarimeter along with similar improvements to other Jefferson Lab polarimeters warrants another precision comparison of all of these polarimeters when measuring a beam of the same polarization.

Grames, J. M. (ORCID:0000000193908752)↗
DOE OSTI2018

On the application of the expected log-likelihood gain to decision making in molecular replacement

Molecular-replacement phasing of macromolecular crystal structures is often fast, but if a molecular-replacement solution is not immediately obtained the crystallographer must judge whether to pursue molecular replacement or to attempt experimental phasing as the quickest path to structure solution. The introduction of the expected log-likelihood gain has given the crystallographer a powerful new tool to aid in making this decision. The eLLG is the log-likelihood gain on intensity expected from a correctly placed model. It is calculated as a sum over the reflections of a function dependent on the fraction of the scattering for which the model accounts, the estimated model coordinate error and the measurement errors in the data. It is shown how the eLLG may be used to answer the question 'can I solve my structure by molecular replacement?'. However, this is only the most obvious of the applications of the eLLG. It is also discussed how the eLLG may be used to determine the search order and minimal data requirements for obtaining a molecular-replacement solution using a given model, and for decision making in fragment-based molecular replacement, single-atom molecular replacement and likelihood-guided model pruning.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

PRISTINE: An Emulation Platform for PCB-Level Hardware Trojans

Printed circuit Boards (PCBs) are becoming increasingly vulnerable to malicious design alteration, also known as Trojan attacks, due to a distributed business model that often involves various untrusted parties. Such attacks can be mounted at various stages in the PCB life cycle. The relative ease of alteration of PCB hardware even after fabrication (due to physical access to surface-mounted critical components and traces) makes them attractive for an adversary to manipulate their functional/physical behavior for malicious intent. There is a growing need to explore viable Trojan attacks in a PCB, analyze their functional and physical characteristics (e.g., impact on power or delay), and study the effectiveness of countermeasures against these attacks. While simulation-based approaches for PCB Trojan insertion are effective at creating a large population of possible Trojans, they fail to provide functional feasibility analysis with a realistic workload for a trigger circuit. Also, they cannot estimate a Trojan’s side-channel footprint due to the unavailability of physical models of diverse PCB components. To address these deficiencies, in this paper, we present PRISTINE, a PCB-level emulation system for any integrity or physical tampering issues, specifically, hardware Trojan insertion. The need for building such an emulation platform to resolve PCB trust issues in the supply chain is also surveyed and discussed. Both custom Hardware Hacking (HaHa) boards and multiple commercial PCBs are then used to test the ability of the proposed system to emulate various hardware Trojans specially designed to exploit board-specific hardware characteristics. Experimental results on emulated board-level Trojans show that a wide range of Trojans can be successfully activated, thus enabling the expected payload effects on both types of boards to be studied and quantified. The resulting data are further analyzed to create PCB-level Trojan benchmarks. In particular, a comparative evaluation of the experimental results is used to propose a risk level metric that quantifies the probability of detection and degree of payload impact of each Trojan on a given commercial PCB.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

Modeling Current Transfer from PV Modules Based on Meteorological Data

Current transferred from the active cell circuit to ground in modules undergoing potential-induced degradation (PID) stress is analyzed with respect to meteorological data. Duration and coulombs transferred as a function of whether the module is wet (from dew or rain) or the extent of uncondensed surface humidity are quantified based on meteorological indicators. With this, functions predicting the mode and rate of coulomb transfer are developed for use in estimating the relative PID stress associated with temperature, moisture, and system voltage in any climate. Current transfer in a framed crystalline silicon module is relatively high when there is no condensed water on the module, whereas current transfer in a thin-film module held by edge clips is not, and displays a greater fraction of coulombs transferred when wet compared to the framed module in the natural environment.

14 SOLAR ENERGY↗
DOE OSTI2022

NSTX-U Machine Core Vacuum Seals Upgrade Design

The vacuum in the National Spherical Torus Experiment Upgrade (NSTX-U) is in the range of 2.66x10⁻⁶ Pa (2x 10⁻⁸ torr). To enhance vacuum seals and lower gas permeation in the NSTX-U and therefore ensuring operation safety and quality, the machine core vacuum seal design has been upgraded using double elastomeric seals and pumped interspaces (guard channels). In NSTX-U machine core, there are six major vacuum seals, including upper and lower vacuum vessel main flanges, upper and lower bellows flanges, and two in the ceramic isolation ring assembly that are mounted to the upper vacuum vessel main flange. The elastomeric seals are commercially available and customized fluorocarbon (Viton) O-rings. To ensure appropriate O-ring compression ratios for the vacuum seal, the O-ring grooves are customized with appropriate tolerances considering specific situations for each seal. In this upgrade, the vacuum in each interspace is designed to reach 13.33 Pa (0.1 torr), thus the overall pressure difference crossing each double O-ring seal is expected to be reduced by at least three orders of magnitude, and accordingly the overall rates of leakage and permeation will be lowered by three orders of magnitude. The corresponding pump-down times for each seal, at room temperature, are estimated at about 60 s. Additionally, the vacuum pumped interspaces will be able to function as a real-time leak monitor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Modelling electron transfer in photosystem I: limits and perspectives

Uncovering the parameters underlying the electron transfer (ET) in photosynthetic reaction centres is of importance for understanding the molecular mechanisms underpinning their functionality. The reductive nature of most cofactors involved in photosynthetic ET makes the direct estimation of their properties difficult. Photosystem I (PSI) operates in a highly reducing regime, making the assessment of cofactor properties even more difficult. Kinetic modelling coupled to a non-adiabatic description of ET is a useful approach in overcoming this hindrance. Here we review the theory and modelling approaches that have been used in assessing parameters associated with ET reactions in PSI, with particular attention to ET reactions involving the phylloquinones and the iron–sulphur clusters. In most modelling studies, the goal is to estimate the driving force of ET, which is usually associated with the cofactor midpoint potentials. The driving force is sensitive to many factors, which define the ET rate, i.e. the reorganisation energy, the coupling with nuclear modes and the electronic matrix elements, which are explored and discussed here. The importance of an inclusive modelling of both forward and reverse ET processes is discussed and highlighted. It is shown that although estimates are indeed sensitive to the exact parameter sets employed in the modelling, a general consensus is still attained, pointing to a scenario where $ΔG^0_{A_{tA→Fx}}/ΔG^0_{A_{tB→Fx}}$ is weakly endergonic/exergonic, respectively. It is emphasised that to further refine those estimates, it will require a joint effort between computational modelling and more wide-ranging experimental studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

WE-D-BRE-02: BEST IN PHYSICS (THERAPY) - Radiogenomic Modeling of Normal Tissue Toxicities in Prostate Cancer Patients Receiving Hypofractionated Radiotherapy

Purpose: It has been realized that inter-patient radiation sensitivity variability is a multifactorial process involving dosimetric, clinical, and genetic factors. Therefore, we explore a new framework to integrate physical, clinical, and biological data denoted as radiogenomic modeling. In demonstrating the feasibility of this work, we investigate the association of genetic variants (copy number variations [CNVs] and single nucleotide polymorphisms [SNPs]) with radiation induced rectal bleeding (RB) and erectile dysfunction (ED) while taking into account dosimetric and clinical variables in prostate cancer patients treated with curative irradiation. Methods: A cohort of 62 prostate cancer patients who underwent hypofractionated radiotherapy (66 Gy in 22 fractions) was retrospectively genotyped for CNV and SNP rs25489 in the xrcc1 DNA repair gene. Dosevolume metrics were extracted from treatment plans of 54 patients who had complete dosimetric profiles. Treatment outcomes were considered to be a Result of functional mapping of radiogenomic input variables according to a logit transformation. Model orders were estimated using resampling by leave-one out cross-validation (LOO-CV). Radiogenomic model performance was evaluated using area under the ROC curve (AUC) and LOO-CV. For continuous univariate dosimetric and clinical variables, Spearmans rank coefficients were calculated and p-values reported accordingly. In the case of binary variables, Chi-squared statistics and contingency table calculations were used. Results: Ten patients were found to have three copies of xrcc1 CNV (RB: χ2=14.6 [p<0.001] and ED: χ2=4.88[p=0.0272]) and twelve had heterozygous rs25489 SNP (RB: χ2=0.278[p=0.599] and ED: χ2=0.112[p=0.732]). LOO-CV identified penile bulb D60 as the only significant QUANTEC predictor (rs=0.312 [p=0.0145]) for ED. Radiogenomic modeling yielded statistically significant, cross-validated NTCP models for RB (rs=0.243[p=0.0443], AUC=0.665) and ED (rs=0.276[p=0.0217], AUC=0.754). Conclusion: The radiogenomic modeling approach presented herein has been shown to identify NTCP models which have increased predictive power. Furthermore, CNVs appears to be useful genetic variants when added to dosimetric NTCP models. This work was partially supported by CIHR grant MOP-114910.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A level set method for cupping artifact correction in cone-beam CT

Purpose: To reduce cupping artifacts and improve the contrast-to-noise ratio in cone-beam computed tomography (CBCT). Methods: A level set method is proposed to reduce cupping artifacts in the reconstructed image of CBCT. The authors derive a local intensity clustering property of the CBCT image and define a local clustering criterion function of the image intensities in a neighborhood of each point. This criterion function defines an energy in terms of the level set functions, which represent a segmentation result and the cupping artifacts. The cupping artifacts are estimated as a result of minimizing this energy. Results: The cupping artifacts in CBCT are reduced by an average of 90%. The results indicate that the level set-based algorithm is practical and effective for reducing the cupping artifacts and preserving the quality of the reconstructed image. Conclusions: The proposed method focuses on the reconstructed image without requiring any additional physical equipment, is easily implemented, and provides cupping correction through a single-scan acquisition. The experimental results demonstrate that the proposed method successfully reduces the cupping artifacts.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

A Hyperspherical Adaptive Sparse-Grid Method for High-Dimensional Discontinuity Detection

This study proposes and analyzes a hyperspherical adaptive hierarchical sparse-grid method for detecting jump discontinuities of functions in high-dimensional spaces. The method is motivated by the theoretical and computational inefficiencies of well-known adaptive sparse-grid methods for discontinuity detection. Our novel approach constructs a function representation of the discontinuity hypersurface of an N-dimensional discontinuous quantity of interest, by virtue of a hyperspherical transformation. Then, a sparse-grid approximation of the transformed function is built in the hyperspherical coordinate system, whose value at each point is estimated by solving a one-dimensional discontinuity detection problem. Due to the smoothness of the hypersurface, the new technique can identify jump discontinuities with significantly reduced computational cost, compared to existing methods. In addition, hierarchical acceleration techniques are also incorporated to further reduce the overall complexity. Rigorous complexity analyses of the new method are provided as are several numerical examples that illustrate the effectiveness of the approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

(U) Estimating the Photonics Budget, Resolution, and Signal Requirements for a Multi-Monochromatic X-ray Imager

This document examines the performance of a generic flat-mirror multimonochromatic imager (MMI), with special emphasis on existing instruments at NIF and Omega. We begin by deriving the standard equation for the mean number of photons detected per resolution element. The pinhole energy bandwidth is a contributing factor; this is dominated by the finite size of the source and may be considerable. The most common method for estimating the spatial resolution of such a system (quadrature addition) is, technically, mathematically invalid for this case. However, under the proper circumstances it may produce good estimates compared to a rigorous calculation based on the convolution of point-spread functions. Diffraction is an important contribution to the spatial resolution. Common approximations based on Fraunhofer (farfield) diffraction may be inappropriate and misleading, as the instrument may reside in multiple regimes depending upon its configuration or the energy of interest. It is crucial to identify the correct diffraction regime; Fraunhofer and Fresnel (near-field) diffraction profiles are substantially different, the latter being considerably wider. Finally, we combine the photonics and resolution analyses to derive an expression for the minimum signal level such that the resulting images are not dominated by photon statistics. This analysis is consistent with observed performance of the NIF MMI.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Photon Next-Event Estimator Implementation in MCATK

A photon next-event fluence estimator at a point has been implemented in the Monte Carlo Application Toolkit (MCATK). The next-event estimator provides an expected value estimator for the flux at a point due to all source and collision events. An advantage of the next-event estimator over track-length estimators, which are normally employed in MCATK, is that flux estimates can be made in locations that have no random walk particle tracks. The next-event estimator allows users to calculate radiographs and estimate response for detectors outside of the modeled geometry. The next-event estimator is not yet accessable through the MCATK FlatAPI for C and Fortran. The next-event estimator in MCATK has been tested against MCNP6 using 5 suites of test problems. No issues were found in the MCATK implementation. One issue was found in the exclusion radius approximation in MCNP6. The theory, implementation, and testing are described in this document.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

SRF Cavity Testing Using a FPGA Self Excited Loop

This document provides a detailed description of procedures for very-high precision calibration and testing of superconducting RF cavities using digital Low-Level RF (LLRF) electronics based on Field Programmable Gate Arrays (FPGA). The use of a Self-Excited Loop with an innovative procedure for fast turn-on allows the measurement of the forward, reflected and transmitted power from a single port of the directional coupler in front of the cavity, thus eliminating certain measurement errors. Various procedures for measuring the quality factor as a function of cavity fields are described, including a single RF pulse technique. Errors are estimated for the measurements.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

IC Project: The Role of Compressibility in Regulating Magnetic Energy Conversion in Reconnection Processes with Turbulence and Implications for Particle Transport and Energization

Diagnostics for the contribution of different regions in low-energy injection: a) Distribution function for the time duration of E > B particles within E > B regions. The estimated time limits for achieving injection are labeled; b) Distribution of energy gain during injection (for E > B particles) for E > B regions (blue), before E > B crossing (red), and outside E > B regions after the first crossing (black); c) Spectra for self-consistent particles (blue), test-particles that do not see electric fields in E > B regions (red) and test-particles with a resetting energy approach (green).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

The mass of the black hole in the X-ray binary Nova Muscae 1991

The optical counterpart of the black hole soft X-ray transient Nova Muscae 1991 has brightened by ΔV ≈ 0.8 mag since its return to quiescence 23 yr ago. We present the first clear evidence that the brightening of soft X-ray transients in quiescence occurs at a nearly linear rate. This discovery, and our precise determination of the disk component of emission obtained using our simultaneous photometric and spectroscopic data, has allowed us to identify and accurately model archival ellipsoidal light curves of the highest quality. The simultaneity, and the strong constraint it provides on the component of disk emission, is a key element of our work. Based on our analysis of the light curves, and our earlier measurements of the mass function and mass ratio, we have obtained for Nova Muscae 1991 the first accurate estimates of its systemic inclination i = 43.2{sub −2.7}{sup +2.1} deg, and black hole mass M = 11.0{sub −1.4}{sup +2.1} M{sub ⊙}. Based on our determination of the radius of the secondary, we estimate the distance to be D = 4.95{sub −0.65}{sup +0.69} kpc. We discuss the implications of our work for future dynamical studies of black hole soft X-ray transients.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Nebular Continuum and Line Emission in Stellar Population Synthesis Models

Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improve estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

TeV Emission of Galactic Plane Sources with HAWC and H.E.S.S.

The High Altitude Water Cherenkov (HAWC) observatory and the High Energy Stereoscopic System (H.E.S.S.) are two leading instruments in the ground-based very-high-energy γ-ray domain. HAWC employs the water Cherenkov detection (WCD) technique, while H.E.S.S. is an array of Imaging Atmospheric Cherenkov Telescopes (IACTs). The two facilities therefore differ in multiple aspects, including their observation strategy, the size of their field of view, and their angular resolution, leading to different analysis approaches. Until now, it has been unclear if the results of observations by both types of instruments are consistent: several of the recently discovered HAWC sources have been followed up by IACTs, resulting in a confirmed detection only in a minority of cases. With this paper, we go further and try to resolve the tensions between previous results by performing a new analysis of the H.E.S.S. Galactic plane survey data, applying an analysis technique comparable between H.E.S.S. and HAWC. Events above 1 TeV are selected for both data sets, the point-spread function of H.E.S.S. is broadened to approach that of HAWC, and a similar background estimation method is used. This is the first detailed comparison of the Galactic plane observed by both instruments. H.E.S.S. can confirm the γ-ray emission of four HAWC sources among seven previously undetected by IACTs, while the three others have measured fluxes below the sensitivity of the H.E.S.S. data set. Remaining differences in the overall γ-ray flux can be explained by the systematic uncertainties. Therefore, we confirm a consistent view of the γ-ray sky between WCD and IACT techniques.

79 ASTRONOMY AND ASTROPHYSICS↗