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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 289 records · Page 16

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns

Abstract A fast, robust pipeline for strain mapping of crystalline materials is important for many technological applications. Scanning electron nanodiffraction allows us to calculate strain maps with high accuracy and spatial resolutions, but this technique is limited when the electron beam undergoes multiple scattering. Deep-learning methods have the potential to invert these complex signals, but require a large number of training examples. We implement a Fourier space, complex-valued deep-neural network, FCU-Net, to invert highly nonlinear electron diffraction patterns into the corresponding quantitative structure factor images. FCU-Net was trained using over 200,000 unique simulated dynamical diffraction patterns from different combinations of crystal structures, orientations, thicknesses, and microscope parameters, which are augmented with experimental artifacts. We evaluated FCU-Net against simulated and experimental datasets, where it substantially outperforms conventional analysis methods. Our code, models, and training library are open-source and may be adapted to different diffraction measurement problems.

36 MATERIALS SCIENCE↗

Reaction dynamics of S( 3 P) with 1,3-butadiene and isoprene: crossed-beam scattering, low-temperature flow experiments, and high-level electronic structure calculations

Sulfur atoms serve as key players in diverse chemical processes, from astrochemistry at very low temperature to combustion at high temperature. Building upon our prior findings, showing cyclization to thiophenes following the reaction of ground-state sulfur atoms with dienes, we here extend this investigation to include many additional reaction products, guided by detailed theoretical predictions. The outcomes highlight the complex formation of products during intersystem crossing (ISC) to the singlet surfaces. Here, we employed crossed-beam velocity map imaging and high-level ab initio methods to explore the reaction of S( 3 P) with 1,3-butadiene and isoprene under single-collision conditions and in low-temperature flows. For the butadiene reaction, our experimental results show the formation of thiophene via H 2 loss, a 2H-thiophenyl radical through H loss, and thioketene through ethene loss at a slightly higher collision energy compared to previous observations. Complementary Chirped-Pulse Fourier-Transform mmWave spectroscopy (CP-FTmmW) measurements in a uniform flow confirmed the formation of thioketene in the reaction at 20 K. For the isoprene reaction, we observed analogous products along with the 2H-thiophenyl radical arising from methyl loss and C 3 H 4 S (loss of ethene or H 2 + acetylene). CP-FTmmW detected the formation of thioformaldehyde via loss of 1,3-butadiene, again in the 20 K flow. Coupled-cluster calculations on the pathways found by the automated kinetic workflow code KinBot support these findings and indicate ISC to the singlet surface, leading to the generation of various long-lived intermediates, including 5-membered heterocycles.

Lang, Jinxin↗

Pedestal stability analysis on MAST in preparation for MAST-U

In preparation for the upcoming MAST-U campaign, pedestal stability of spherical tokamaks is revisited by investigating standard H-mode discharges on MAST. As a step beyond previous studies, both ion and electron profiles are used for obtaining equilibria and a diverse set of pedestals is evaluated. Stability analysis with the ELITE and CGYRO codes shows that MAST pedestals are constrained by kinetic ballooning modes and medium toroidal mode number peeling-ballooning modes, with most unstable modes ranging from n = 25 to n = 45. In discharges with a steep q profile at the edge a larger number of poloidal harmonics is excited for each toroidal mode. In conclusion, a comparison with discharges on DIII-D with matched shape and similar non-dimensional parameters indicates that the increased shear at lower aspect ratio stabilizes low n peeling modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Comparison of SUSY spectra generators for natural SUSY and string landscape predictions

Models of natural supersymmetry give rise to a weak scale m weak ~ m W,Z,h ~ 100 GeV without any (implausible) finetuning of independent contributions to the weak scale. These models, which exhibit radiatively driven naturalness (RNS), are expected to arise from statistical analysis of the string landscape wherein large soft terms are favored, but subject to a not-too-large value of the derived weak scale in each pocket universe of the greater multiverse. The string landscape picture then predicts, using the Isajet SUSY spectra generator Isasugra, a statistical peak at m h ~ 125 GeV with sparticles generally beyond current LHC search limits. In this paper, we investigate how well these conclusions hold up using other popular spectra generators: SOFTSUSY, SPHENO and SUSPECT (SSS). We built a computer code DEW4SLHA which operates on SUSY Les Houches Accord files to calculate the associated electroweak naturalness measure Δ EW . The SSS generators tend to yield a Higgs mass peak ~125–127 GeV with a superparticle mass spectra rather similar to that generated by Isasugra. In an Appendix, we include loop corrections to Δ EW in a more standard notation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Autodifferentiable Spectrum Model for High-dispersion Characterization of Exoplanets and Brown Dwarfs

We present an autodifferentiable spectral modeling of exoplanets and brown dwarfs. This model enables a fully Bayesian inference of the high-dispersion data to fit the ab initio line-by-line spectral computation to the observed spectrum by combining it with the Hamiltonian Monte Carlo in recent probabilistic programming languages. An open-source code, ExoJAX, developed in this study, was written in Python using the GPU/TPU compatible package for automatic differentiation and accelerated linear algebra, JAX. We validated the model by comparing it with existing opacity calculators and a radiative transfer code and found reasonable agreements for the output. As a demonstration, we analyzed the high-dispersion spectrum of a nearby brown dwarf, Luhman 16 A, and found that a model including water, carbon monoxide, and H 2 /He collision-induced absorption was well fitted to the observed spectrum (R = 10 5 and 2.28-2.30 μm). As a result, we found that T0 = 1295$^{-32}_{+35}$ K at 1 bar and C/O = 0.62 ± 0.03, which is slightly higher than the solar value. This work demonstrates the potential of a full Bayesian analysis of brown dwarfs and exoplanets as observed by high-dispersion spectrographs and also directly imaged exoplanets as observed by high-dispersion coronagraphy.

79 ASTRONOMY AND ASTROPHYSICS↗

Indoor air quality in new and renovated low-income apartments with mechanical ventilation and natural gas cooking in California

This work presents pollutant concentrations and performance data for code-required mechanical ventilation equipment in 23 low-income apartments at 4 properties constructed or renovated 2013-2017. All apartments had natural gas cooking burners. Occupants pledged to not use windows for ventilation during the study but several did. Measured airflows of range hoods and bathroom exhaust fans were lower than product specifications. Only eight apartments operationally met all ventilation code requirements. Pollutants measured over one week in each apartment included time-resolved fine particulate matter (PM 2.5 ), nitrogen dioxide (NO 2 ), formaldehyde and carbon dioxide (CO 2 ) and time-integrated formaldehyde, NO 2 and nitrogen oxides (NO X ). Compared to a recent study of California houses with code-compliant ventilation, apartments were smaller, had fewer occupants, higher densities, and higher mechanical ventilation rates. Mean PM 2.5 , formaldehyde, NO 2 , and CO 2 were 7.7 µg/m 3 , 14.1 ppb, 18.8 ppb, and 741 ppm in apartments; these are 4% lower, 25% lower, 165% higher, and 18% higher compared to houses with similar cooking frequency. Four apartments had weekly PM 2.5 above the California annual outdoor standard of 12 µg/m 3 and also discrete days above the World Health Organization 24-h guideline of 25 µg/m 3 . Two apartments had weekly NO 2 above the California annual outdoor standard of 30 ppb.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Short-term electricity load forecasting: Application-driven evaluation of machine learning models across spatial and temporal scales

As we transition towards a decarbonized economy, the integration of variable renewable energy resources and new demands (e.g., electric vehicles, heat pumps) into the electricity grid places unprecedented pressure on grid operators to effectively anticipate and manage peak load. In this context, machine learning algorithms are proving to be indispensable for accurate short-term load forecasting, a crucial task to address these challenges. This study benchmarks 6 machine learning algorithms, including three neural networks and three tree-based algorithms, across various levels of spatial aggregation and time horizons (1, 4, 8, 24, and 48 h). The central contribution of this work is the comparison and analysis of load forecasting models not only based on statistical metrics, but also based on a novel error metric, which evaluates the cost implications of forecast errors for power system stakeholders. Results show that tree-based models outperform neural networks, based on statistical metrics, and yield less skewed error distributions for most spatial scales. However, through the lens of the novel error metric, neural networks are the more competitive choice, especially for forecast horizons that exceed 8 h. The study concludes with actionable recommendations to grid operators and highlights the need for the development of error metrics that link forecasting accuracy to operational costs. To promote transparency and open science, the datasets and Python code are open-sourced via a supplementary repository.

Houben, Nikolaus↗

Evaluation of a collisional radiative model for electron temperature determination in hydrogen plasma

A collisional-radiative (CR) model that extracts the electron temperature, T e , of hydrogen plasmas from Balmer-line-ratio measurements is examined for the plasma electron density, n e , and T e ranges of 10 10 –10 15 cm –3 and 5–500 eV, respectively. The CR code, developed and implemented in Python, has a forward component that computes the densities of excited states up to n = 15 as functions of T e , n e , and the molecular-to-atomic neutral ratio r(H 2 /H). The backward component provides ne and r(H 2 /H) as functions of the Balmer ratios to predict the T e . The model assumes Maxwellian electrons. Furthermore, the density profiles of the electrons and of the molecular and atomic hydrogen neutrals are shown to be of great importance, as is the accuracy of the line-ratio measurement method.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ASMT-783246, Assessment Report for Department 635 Analysis of Fiscal Year 2021 ES&H Events

This assessment analyzes Environment, Safety, and Health (ES&H) occurrences and Non-Occurrence Trackable Events (NOTEs) from fiscal year (FY) 2021. For this report, assessors used three primary methods for categorizing occurrence and NOTE data: issue categorization, DOE reporting criteria groups, and DOE cause codes. The FY 2021 Q1 occurrence and NOTE total was the lowest since this type of analysis began in FY 2018 Q4, following a downward trend from the FY 2019 Q3 high point. The FY 2021 Q2 occurrence and NOTE total was nearly double the FY 2021 Q1 total; occurrence totals declined slightly in Q3 and Q4, while NOTE totals remained the same. NOTEs in each of the final three quarters were more than double the amount from Q1. This assessment resulted in one observation. As COVID-19 vaccination rates increase and COVID 19 impacts on operations decrease, the number of workers on-site and the amount of activity-level work will increase. With these changes, focused attention on the following areas related to work planning and controls may reduce the probability of future events, hazard identification and analysis, compliance with standards, formality of operations, and job scoping.

99 GENERAL AND MISCELLANEOUS↗

Verification and Validation of PARET/ANL (V.7.6)

This report documents the software testing which has been performed for the PARET/ANL version 7.6 software. The capabilities addressed in this testing were selected based on the use of the software for analysis work under the Research and Test Reactors Department quality assurance program. The verification and validation have been performed and documented to address the steady-state capabilities of the software, as described in Chapter 2, and the transient capabilities, as described in Chapter 3. Testing based on the comparison between PARET/ANL calculations and analytical solutions, hand calculations, or another code calculations of the test cases confirms that all the identified capabilities of the software were implemented correctly.

97 MATHEMATICS AND COMPUTING↗

Efficient approach to kinetic simulation in the inner magnetically insulated transmission line on Z

This project explores the idea of performing kinetic numerical simulations in the Z inner magnetically insulated transmission line (inner MITL) by reduced physics models such as a guiding center drift kinetic approximation for particles and electrostatic and magnetostatic approximation for the fields. The basic problem explored herein is the generation, formation, and evolution of vortices by electron space charge limited (SCL) emission. The results indicate that for relevant to Z values of peak current and pulse length, these approximations are excellent, while also providing tens to hundreds of times reduction in the computational load. The benefits could be enormous: Implementation of these reduced physics models in present particle-in-cell (PIC) codes could enable them to be routinely used for experimental design while still capturing essential non-thermal (kinetic) physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Verification and Validation of the STAT7 Code

This document presents the verification and validation of the STAT7 Version 1.1 code, which has been developed to perform the steady-state thermal hydraulics (TH) safety calculations required to support conversion of the Massachusetts Institute of Technology Research Reactor from highly enriched uranium fuel to low- enriched uranium fuel. The key capabilities of the code, including statistical processing, water property generation, and TH solution, are verified independently. While the first two capabilities are checked using statistical tests and NIST data tables, each component of the TH solution is verified using simple geometry test problems. The comparison between results obtained by the code and by hand calculations on these problems shows that each of these components works correctly. Additionally, a comprehensive comparison between STAT7 Version 1.1 and PLTEMP/ANL Version 4.3 Revision 162 calculations is performed for the validation. Good agreement is achieved between the results obtained with the two codes for all TH parameters belonging to the fuel core region.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Modeling Approach to Critical in the Upcoming CERBERUS Experiment

The planned Critical Experiment Reflected By coppEr to betteR Understand Scattering (CERBERUS) seeks to maximize sensitivity to elastic neutron scattering in the intermediate energy region (0.625 eV to 100 keV). It will be performed near the end of FY 2023 at the National Criticality Experiments Research Center (NCERC). Very few International Criticality Safety Benchmark Evaluation Project (ICSBEP) benchmarks are sensitive to copper in this region. Creating a benchmark sensitive in this area will make the Zeus benchmark series, an intermediate benchmark evaluation that uses a copper reflector, more useful for code and nuclear data validation. Approaching criticality in a safe manner is of utmost importance to avoid a criticality accident, which would present a safety concern and could cause damage to equipment. The two rules that are followed closely to ensure that a criticality accident does not occur are the 3/4 rule and the 1/2 rule. The 3/4 rule states that no more than 3/4 of a critical mass can be assembled by hand, and the 1/2 rule states that no more than 1/2 of the material expected to reach criticality, or 1/2 the distance needed to reach criticality, can be added before another measurement of the count rate has been taken. This work will discuss the approach to criticality as modeled in MCNP6® 1 particle transport code with the ENDF/B- VIII.0 cross-section library and the .00c data library.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

First implementation of gyrokinetic exact linearized Landau collision operator and comparison with models

Gyrokinetic simulations are fundamental to understanding and predicting turbulent transport in magnetically confined fusion plasmas. Previous simulations have used model collision operators with approximate field-particle terms of unknown accuracy and/or have neglected collisional finite Larmor radius (FLR) effects. We have implemented the linearized Fokker–Planck collision operator with exact field-particle terms and full FLR effects in a gyrokinetic code (GENE). The new operator, referred to as “exact” in this paper, allows the accuracy of model collision operators to be assessed. The conservative Landau form is implemented because its symmetry underlies the conservation laws and the H-theorem, and enables numerical methods to preserve this conservation, independent of resolution. The implementation utilizes the finite-volume method recently employed to discretize the Sugama collision model in GENE, allowing direct comparison between the two operators. Results show that the Sugama model appears accurate for the growth rates of trapped electron modes (TEMs) driven only by density gradients, but appreciably underestimates the growth rates as the collisionality and electron temperature gradient increase. The TEM turbulent fluxes near the nonlinear threshold using the exact operator are similar to the Sugama model for the n e = d ln T e /d ln n e = 0 case, but substantially larger than the Sugama model for the n e = 1 case. The FLR effects reduce the growth rates increasingly with wavenumber deepening a “valley” at the intermediate binormal wavenumber as the unstable mode extends from the TEM regime to the electron temperature gradient instability regime. Application to the Hinton–Rosenbluth problem shows that zonal flows decay faster as the radial wavenumber increases and the exact operator yields weaker decay rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Accurate determination of production data of the non-standard positron emitter 86 Y via the 86 Sr(p,n)-reaction

In view of several significant discrepancies in the excitation function of the 86 Sr(p,n) 86g+xm Y reaction which is the method of choice for the production of the non-standard positron emitter 86 Y for theranostic application, we carried out a careful measurement of the cross sections of this reaction from its threshold up to 16.2 MeV at Forschungszentrum Jülich (FZJ) and from 14.3 to 24.5 MeV at LBNL. Thin samples of 96.4% enriched 86 SrCO 3 were prepared by sedimentation and, after irradiation with protons in a stacked-form, the induced radioactivity was measured by high-resolution γ -ray spectrometry. The projectile flux was determined by using the monitor reactions nat Cu(p,xn) 62,63,65 Zn and nat Ti(p,x) 48 V, and the calculated proton energy for each sample was verified by considering the ratios of two reaction products of different thresholds. Additionally, the experimental cross section data obtained agreed well with the results of a nuclear model calculation based on the code TALYS. From the cross section data, the integral yield of 86 Y was calculated. Over the optimum production energy range E p = 14 → 7 MeV the yield of 86 Y amounts to 291 MBq/μA for 1 h irradiation time. This value is appreciably lower than the previous literature values calculated from measured and evaluated excitation functions. It is, however, more compatible with the experimental yields of 86 Y obtained in clinical scale production runs. The levels of the isotopic impurities 87m Y, 87g Y, and 88 Y were also estimated and found to be <2% in sum.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

The Coronal Line Spectrum of the Iron Nova V3666 Ophiuchi

Optical and infrared spectroscopy are presented for the classical nova V3666 Ophiuchi (Nova Ophiuchi 2018 No.3) from 11 months after its outburst. At that epoch, V3666 Oph displayed an [Fe x] λ0.6375 emission line stronger than Hα and nearly a factor of 3 larger, relative to Hα, than in any nova observed previously. The [Fe x] feature, with an equivalent width exceeding 1300 Å, was enormously strong relative to the continuum emission as well. V3666 Oph also reached a state of high excitation for an Fe ii type nova, displaying coronal lines of [Fe xi], [S ix], and [Ar x], and permitted features that can be identified with the C vi (8–7), (9–8), and (10–9) transitions. In addition to [Fe x] and [Fe xi], V3666 Oph also displayed bright lines of [Fe vii], indicating that the prominent iron features were not confined to a single or narrow range of ionization states. Modeling the emission line spectrum of V3666 Oph with the photoionization code Cloudy indicated that the bulk of the emission line gas was matter-bounded, severely reducing the amount of low ionization gas and resulting in coronal lines that were very strong in comparison to lines such as H i and He i, and the familiar low excitation forbidden lines of nitrogen and oxygen. Such matter-bounded regions are observationally rare in novae since they are both faint and short-lived, offering a plausible explanation for why [Fe x] λ0.6375 had not be seen at this strength previously.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Nanographene Coupled with Interfacial Pyrene Derivatives for Thermally Stable Perovskite Solar Cells

Although high-efficiency perovskite solar cells (PSCs) have been achieved using a hole-extracting material, spiro-MeOTAD, thermal stability has been unattainable due to the low glass transition temperature of spiro-MeOTAD and additives therein. In this paper we report on the use of nanographene-based hole-transporting materials coupled with a pyrene derivative as an interface modifier for thermally stable and high efficiency PSCs. Asymmetric methyl and methoxy groups are introduced in the diphenylamino group that is attached to the hexa-peri-hexabenzocoronene (HBC) nanographene core, coded HBC-DPAMeOMe. 1-Pyrenemethylammonium iodide is coupled to enhance the chemical interaction between perovskite and HBC-DPAMeOMe, which leads to a power conversion efficiency over 23%. A thermal stability test at 85 degrees C for 1000 h reveals that 83.6% of the initial efficiency (23.04% --> 19.25%) is maintained for the device with HBC-DPAMeOMe, while a significant degradation from 20.69% to 5.08% is observed for the device with spiro-MeOTAD. Nanographene-based hole conductors shed light on the thermal stability issue in PSCs.

14 SOLAR ENERGY↗

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗