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DOE OSTI2020

Efficient Energy Funneling in Quasi‐2D Perovskites: From Light Emission to Lasing

Abstract Quasi‐2D Ruddlesden–Popper halide perovskites with a large exciton binding energy, self‐assembled quantum wells, and high quantum yield draw attention for optoelectronic device applications. Thin films of these quasi‐2D perovskites consist of a mixture of domains having different dimensionality, allowing energy funneling from lower‐dimensional nanosheets (high‐bandgap domains) to 3D nanocrystals (low‐bandgap domains). High‐quality quasi‐2D perovskite (PEA) 2 (FA) 3 Pb 4 Br 13 films are fabricated by solution engineering. Grazing‐incidence wide‐angle X‐ray scattering measurements are conducted to study the crystal orientation, and transient absorption spectroscopy measurements are conducted to study the charge‐carrier dynamics. These data show that highly oriented 2D crystal films have a faster energy transfer from the high‐bandgap domains to the low‐bandgap domains (<0.5 ps) compared to the randomly oriented films. High‐performance light‐emitting diodes can be realized with these highly oriented 2D films. Finally, amplified spontaneous emission with a low threshold 4.16 µJ cm −2 is achieved and distributed feedback lasers are also demonstrated. These results show that it is important to control the morphology of the quasi‐2D films to achieve efficient energy transfer, which is a critical requirement for light‐emitting devices.

Lei, Lei↗

DOE OSTI2021

Privacy-Preserving Knowledge Transfer with Bootstrap Aggregation of Teacher Ensembles

There is a need to transfer knowledge among institutions and organizations to save effort in annotation and labeling or in enhancing task performance. However, knowledge transfer is difficult because of restrictions that are in place to ensure data security and privacy. Institutions are not allowed to exchange data or perform any activity that may expose personal information. With the leverage of a differential privacy algorithm in a high-performance computing environment, we propose a new training protocol, Bootstrap Aggregation of Teacher Ensembles (BATE), which is applicable to various types of machine learning models. The BATE algorithm is based on and provides enhancements to the PATE algorithm, maintaining competitive task performance scores on complex datasets with underrepresented class labels.We conducted a proof-of-the-concept study of the information extraction from cancer pathology report data from four cancer registries and performed comparisons between four scenarios: no collaboration, no privacy-preserving collaboration, the PATE algorithm, and the proposed BATE algorithm. The results showed that the BATE algorithm maintained competitive macro-averaged F1 scores, demonstrating that the suggested algorithm is an effective yet privacy-preserving method for machine learning and deep learning solutions.

Yoon, Hong-Jun↗

DOE OSTI2022

A Square Pulse Thermoreflectance Technique for the Measurement of Thermal Properties

We report on a laser-based square pulse thermoreflectance (SPTR) technique for the measurement of thermal properties for a wide range of materials. SPTR adopts the pump-probe thermoreflectance principle to monitor the evolution of local temperature after square pulse excitation. The technique features a compact setup, high spatial resolution, and fast data collection. By comparing the acquired SPTR signals with a continuum heat transfer model, material thermal properties can be obtained. Taking advantage of various spot sizes and modulation frequencies, SPTR can measure both the thermal diffusivity and thermal conductivity of poorly to moderately conductive materials and the thermal conductivity of conductive materials with satisfactory accuracy, with potential to be applied to more conductive materials. The technique was validated on three materials: fused silica, single crystal CaF2 and single crystal nickel (with conductivities ranging from 1 W·m -1 ·K -1 to 100 W·m -1 ·K -1 ) with typical measurement errors of 5 % to 20 %. The leading sources of error have been identified by Monte Carlo simulations, and the primary limitations of SPTR are discussed. The compact, fiberized platform we describe here will allow instruments based on this methodology to be deployed in complex, multi-analytical environments for the type of high-throughput correlative analyses that are key to materials design and discovery.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

High-Accuracy Semiempirical Quantum Models Based on a Minimal Training Set

A great need exists for computationally efficient quantum simulation approaches that can achieve an accuracy similar to high-level theories at a fraction of the computational cost. In this regard, we have leveraged a machine-learned interaction potential based on Chebyshev polynomials to improve density functional tight binding (DFTB) models for organic materials. The benefit of our approach is two-fold: (1) many-body interactions can be corrected for in a systematic and rapidly tunable process, and (2) high-level quantum accuracy for a broad range of compounds can be achieved with ~0.3% of data required for one advanced deep learning potential. Our model exhibits both transferability and extensibility through comparison to quantum chemical results for organic clusters, solid carbon phases, and molecular crystal phase stability rankings. Overall, our efforts thus allow for high-throughput physical and chemical predictions with up to coupled-cluster accuracy for systems that are computationally intractable with standard approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Dust and gas absorption in the high mass X-ray binary IGR J16318-4848

With an absorption column density on the order of 10 24 cm -2 , IGR J16318-4848 is one of the most extreme cases of a highly obscured high mass X-ray binary. In addition to the overall continuum absorption, the source spectrum exhibits a strong iron and nickel fluorescence line complex at 6.4 keV. Previous empirical modeling of these features and comparison with radiative transfer simulations raised questions about the structure and covering fraction of the absorber and the profile of the fluorescence lines. We aim at a self-consistent description of the continuum absorption, the absorption edges, and the fluorescence lines to constrain the properties of the absorbing material, such as ionization structure and geometry. We further investigate the effects of dust absorption on the observed spectra and the possibility of fluorescence emission from dust grains. We used XMM-Newton and NuSTAR spectra to first empirically constrain the incident continuum and fluorescence lines. Next we used XSTAR to construct a customized photoionization model where we vary the ionization parameter, column density, and covering fraction. In the third step we modeled the absorption and fluorescence in a dusty olivine absorber and employed both a simple analytical model for the fluorescence line emission and a Monte Carlo simulation of radiative transfer that generates line fluxes, which are very close to the observational data. Our empirical spectral modeling is in agreement with previous works. Our second model, the single gas absorber does not describe the observational data. In particular, irrespective of the ionization state or column density of the absorber, a much higher covering fraction than previously estimated is needed to produce the strong fluorescence lines and the large continuum absorption. A dusty, spherical absorber (modeled as consisting of olivine dust, although the nature of dust cannot be constrained) is able to produce the observed continuum absorption and edges. A dense, dusty absorber in the direct vicinity of the source consisting of dust offers a consistent description of both the strong continuum absorption and the strong emission features in the X-ray spectrum of IGR J16318-4848. In particular, for low optical depth of individual grains, which is the case for typical volume densities and grain size distribution models, the dust will contribute significantly to the fluorescence emission.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?

Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z σ ) as iso-orbital indicator, performs remarkably well for both thermochemical properties as well as for barrier heights overcoming the paradoxical behavior of the well-known Perdew–Zunger self-interaction correction (PZSIC) method. In this work, we examine how well the LSIC method performs for the delocalization error. Our results show that both LSIC and PZSIC methods correctly describe the dissociation of $H$$^{+}_{2}$ and $H$$^{+}_{2}$ but LSIC is overall more accurate than the PZSIC method. Likewise, in the case of the vertical ionization energy of an ensemble of isolated He atoms, the LSIC and PZSIC methods do not exhibit delocalization errors. For the fractional charges, both LSIC and PZSIC significantly reduce the deviation from linearity in the energy vs number of electrons curve, with PZSIC performing superior for C, Ne, and Ar atoms while for Kr they perform similarly. The LSIC performs well at the endpoints (integer occupations) while substantially reducing the deviation. The dissociation of LiF shows both LSIC and PZSIC dissociate into neutral Li and F but only LSIC exhibits charge transfer from Li + to F – at the expected distance from the experimental data and accurate ab initio data. Overall, both the PZSIC and LSIC methods reduce the delocalization errors substantially.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Graph-learning approach to combine multiresolution seismic velocity models

SUMMARY The resolution of velocity models obtained by tomography varies due to multiple factors and variables, such as the inversion approach, ray coverage, data quality, etc. Combining velocity models with different resolutions can enable more accurate ground motion simulations. Toward this goal, we present a novel methodology to fuse multiresolution seismic velocity maps with probabilistic graphical models (PGMs). The PGMs provide segmentation results, corresponding to various velocity intervals, in seismic velocity models with different resolutions. Further, by considering physical information (such as ray path density), we introduce physics-informed probabilistic graphical models (PIPGMs). These models provide data-driven relations between subdomains with low (LR) and high (HR) resolutions. Transferring (segmented) distribution information from the HR regions enhances the details in the LR regions by solving a maximum likelihood problem with prior knowledge from HR models. When updating areas bordering HR and LR regions, a patch-scanning policy is adopted to consider local patterns and avoid sharp boundaries. To evaluate the efficacy of the proposed PGM fusion method, we tested the fusion approach on both a synthetic checkerboard model and a fault zone structure imaged from the 2019 Ridgecrest, CA, earthquake sequence. The Ridgecrest fault zone image consists of a shallow (top 1 km) high-resolution shear-wave velocity model obtained from ambient noise tomography, which is embedded into the coarser Statewide California Earthquake Center Community Velocity Model version S4.26-M01. The model efficacy is underscored by the deviation between observed and calculated traveltimes along the boundaries between HR and LR regions, 38 per cent less than obtained by conventional Gaussian interpolation. The proposed PGM fusion method can merge any gridded multiresolution velocity model, a valuable tool for computational seismology and ground motion estimation.

Geochemistry & Geophysics↗

DOE OSTI2021

(e,e’p) study of momentum distribution ratios in A=3 nuclei

We report the first measurement of the (e,e’p) reaction cross-section ratio for 3 He relative to 3 H, with missing momentum range of 40 ≤ p miss ≤ 550 MeV/c, at large momentum transfer $\langle$Q2$\rangle$≈ 1.9 (GeV/c) 2 and x B > 1. The data is compared with calculations performed within the plane-wave impulse approximation (PWIA) using realistic spectral functions and momentum distributions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

FY23 Progress Report on Viscosity and Thermal Conductivity Measurements of Molten Salts

As presented in this report, thermal conductivity and viscosity measurements were performed on key chloride pseudo-binary molten salt systems of relevance to molten salt reactor developers. Thermal conductivity measurements were conducted with a variable gap technique, in which a known heat flux is driven across a molten salt specimen and the temperature difference is measured, allowing calculation of the thermal conductivity. This is achieved by establishing a small gap between the bottom of a cylindrical inner containment, which houses electrical heating elements, and an outer containment, which houses cooling channels; the gap size can be varied by compression of a formed bellows. A new calibration scheme was developed herein, involving a correction factor to the heat flux based on He measurements at various temperatures. Furthermore, the data processing methodology was improved to minimize the impact of radiative heat transfer in the calculation of salt specimen thermal conductivity from the temperature difference measurements. Viscosity measurements were conducted with a rolling ball viscometer, in which a ball rolls some known distance in an angled tubular crucible, and the terminal velocity can be used to calculate the viscosity of the salt. The measurement can be performed in a quartz crucible, with which a standard camera can be used to track the ball, or in a metal crucible, with which x-ray radiography is required to track the ball. A new custom x-ray system was made and dedicated to the rolling ball viscometer to enable high throughput automated measurements with salts which require containment with metal. Both systems have been integrated with a ventilation stack which allows for off-gassing of radioactive material, enabling future measurements with U-bearing salts. The thermal conductivity measurements performed herein were with NaCl-KCl (44 mol% NaCl). This salt system was measured in the previous fiscal year, however the thermal conductivity values obtained were comparatively low, and so the system was remeasured with the aforementioned calibration scheme and improved post-processing techniques. The newly obtained thermal conductivity values for NaCl-KCl (44 mol% NaCl) indicate good agreement with kinetic theory and ab-initio models (within 5–10 %). The viscosity measurements performed herein were with three different compositions of NaCl-KCl: 75, 50, and 25 mol% NaCl; a new calibration scheme was applied to account for variable flow effects in the laminar regime. The results show reasonable agreement with literature (5–20 %, depending on the temperature, composition, and study); however, literature values are likely higher than true values based on pure end-member measurements performed in the comparative studies. The measurements conducted herein do show a trend such that viscosity increases with increasing NaCl concentration, which agrees well with one of two comparative studies. In general, the measurements conducted herein gives confidence in the capability to use these systems to accurately measure thermal conductivity and viscosity of actinide-bearing salts within the next fiscal year.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Quantifying Time to Charge

This work presents analysis aimed at quantifying and improving the time between the start of an electric vehicle (EV) charging session and the start of actual energy transfer. This is achieved by analyzing EV charge session communication logs. The data from these logs are used to identify the longest-duration phases within charge initialization. Paths for future work are presented with a focus on the areas most likely to deliver overall time-to-charge improvements.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Reactor Containment Passive Safety Analysis: Steam Condensation in Presence of Non-condensable Gas Scaled Experiment and Modeling

This study presents steam condensation scaled experiments and semi-empirical models in presence of nitrogen (N)—a noncondensable gas (NCG), simulating air in the reactor containment—to support water-cooled small modular reactors (SMRs) passive containment cooling system (PCCS) design and analysis. Previous experimental studies on PCCS are focused on fixed and smaller tube (mostly 2-in.) geometries and specific test condition variations, bringing challenges with geometric scaling and mismatching with SMR prototypic design. To address these challenges, this study presents steam condensation test dataset obtained from three scaled test sections of 1-, 2-, and 4-in.-diameter steam condensers with an annular/jacket cooling of 2-, 3-, and 6 in.-diameter tubes, respectively. Test data were collected for steam ranges from 58 to 63 kg/hr., and NCG flow of 4.4 to 13.3 kg/hr. Annular cooling water flow was varied to obtain required testing conditions of saturated steam inlet and fully condensed outlet. Axial temperature test data of bulk cooling water, steam and condensate were collected by thermocouples for three test sections and various steam-NCG mixing/testing conditions. A standard data reduction method was adopted—utilizing iterative and nodalized mass and heat transfer calculation—to estimate axial local heat fluxes, heat transfer coefficients (HTCs), condensation rates, film thickness, and Nusselt number. Based on the obtained dataset semi-empirical model results—a ratio of experimental and Nusselt’s theoretical HTC are presented. Such results and findings are supportive of developing scaled-up testing facility, to enable model validations and accelerate next generation of reactors development and deployment

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2024

Presentation: Reactor Containment Passive Safety Analysis: Steam Condensation in Presence of Non-condensable Gas Scaled Experiment and Modeling

This study presents steam condensation scaled experiments and semi-empirical models in presence of nitrogen--a noncondensable gas (NCG), simulating air in the reactor containment--to support water-cooled small modular reactors (SMRs) passive containment cooling system (PCCS) design and analysis. Previous experimental studies on PCCS are focused on fixed and smaller tube (mostly 2-in.) geometries and specific test condition variations, bringing challenges with geometric scaling and mismatching with SMR prototypic design. To address these challenges, this study presents steam condensation test dataset obtained from three scaled test sections of 1-, 2-, and 4-in.-diameter steam condensers with an annular/jacket cooling of 2-, 3-, and 6 in.-diameter tubes, respectively. Test data were collected for steam ranges from 58 to 63 kg/hr., and NCG flow of 4.4 to 13.3 kg/hr. Annular cooling water flow was varied to obtain required testing conditions of saturated steam inlet and fully condensed outlet. Axial temperature test data of bulk cooling water, steam and condensate were collected by thermocouples for three test sections and various steam-NCG mixing/testing conditions. A standard data reduction method was adopted--utilizing iterative and nodalized mass and heat transfer calculation to estimate axial local heat fluxes, heat transfer coefficients (HTCs), condensation rates, film thickness, and Nusselt number. Based on the obtained dataset semi-empirical model results--a ratio of experimental and Nusselt's theoretical HTC are presented. Such results and findings are supportive of developing scaled-up testing facility, to enable model validations and accelerate next generation of reactors development and deployment.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

U.S. Nuclear Operating Experience Program for Probabilistic Risk Assessment Parameter Estimations

This presentation describes the overall process of the U.S. Nuclear Regulatory Commission (NRC)operating experience (OpE) program to estimate probabilistic risk assessment parameters, the estimations of initiating event frequencies, the component unreliability, and the quality assurance and quality control activities for the OpE program. This presentation can be used for training, workshop, or knowledge transfer purpose.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

CASTLE: Conflict Analysis Strategy Testing Laboratory Environment v.1.0.0

SAND2024-01743O The Conflict Analysis Strategy Testing Laboratory Environment (CASTLE) is a software framework that enables and simplifies building a novel, turn-based strategy game in which it can define its own rules, maps, pieces, and interactions. The software is for novice to experienced programmers with some knowledge of Unity3D, a tool used in game production. CASTLE includes a library of common game mechanics used for strategic wargames and traditional board games, such as cards, tokens, dice, and grid maps. It follows design principles popularized by the video game industry and uses singletons for managing portions of the code. CASTLE builds on Unity's component-based design and can respond to engine events during execution. Among the numerous user-friendly features: Build games quickly and cost-effectively Network in real-time and apply data to new games developed on the framework Host multiple participants online Connect rule- or machine learning-based agents to a CASTLE game to serve as opponents or to simulate games Collect data collection from players and in-game behaviors Create a survey to gather demographics or opinions from players Store data locally or save it to an external database through Representational State Transfer (REST) functions CASTLE, which was prototyped using Microsoft Azure, is also designed for easily distributing online games using popular cloud services. The multiplayer functionality includes an agent interface, allowing developers to construct AI players that can substitute for humans in any of the games. 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.

Fabian, Nathan↗

DOE OSTI2026

Bat Acoustic Survey Data Collected June 2024 in and near Self Sufficiency Parcel-2 (SSP2) on the Oak Ridge Reservation (ORR)

The US Department of Energy (DOE) Oak Ridge Reservation (ORR) is located in Anderson and Roane Counties, Tennessee. A portion of the ORR, known as Self-Sufficiency Parcel 2 (SSP2) is planned for transfer for private use. The SSP2 Site is approximately 670 acres (Figure 1-1), although the current plan is to only clear and develop a portion of this acreage. Any inquiries about the land transfer and future development should be directed to DOE Oak Ridge Environmental Management, as this is beyond the scope of the Natural Resources Management Team (NRMT). NRMT records bat data for the entire ORR, including acoustic monitoring, mist netting and cave surveys. A few surveys have previously been conducted for small land transfers adjacent to SSP2 (See Appendix A), but not for the entire SSP2 area. Since bats have a large range, it was decided that collecting data while SSP2 was still accessible would be beneficial for the NRMT dataset. Acoustic data was therefore collected within and near SSP2 during the summer of 2024. This write-up is not a Biological Assessment (BA). However, the data and information provided can be used during the creation of a BA and consultations with US Fish and Wildlife Service (USFWS) in order to comply with federal directives of the Endangered Species Act of 1973 (16 U. S. C. 153 et seq.). The SSP2 site was surveyed during summer roosting/maternity season of 2024 using ultrasonic acoustic monitors to record calls from all bat species whose home ranges include the ORR. Special note was taken for presence of Federally listed Endangered and Threatened (T&E) bat species, as well as bat species which are Proposed for Federal listing, Candidate for federal listing, and state listed. Summer roosting season, from May 15 to August 15, is crucial to forest-dwelling T&E bat species for rearing young and foraging. Results of these surveys indicate the presence of three Federally listed bat species: Gray bat (Myotis grisescens--Endangered), Indiana bat (Myotis sodalis--Endangered), and Northern long-eared bat (Myotis septentrionalis--Endangered). Two additional bat species were present on the SSP2 Site: Tricolored bat (Perimyotis subflavus--Proposed for Federal listing) and Little brown bat (Myotis lucifugus—Candidate for Federal listing).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Full-dimensional quantum studies of vibrational energy transfer dynamics between H 2 O and Ar: theory assessing experiment

In this work we report the first full-dimensional quantum mechanical calculations of the ro-vibrational inelastic scattering dynamics between water molecules and argon atoms on an accurate potential energy surface, using a recently developed time-independent quantum method based on the close-coupling approach. The state-to-state integral cross-sections and rate coefficients show strong observance of gap laws. The calculated thermal rate coefficients for the relaxation of the stretching fundamental states of H 2 O are in good agreement with experimental values, while those for the bending overtone state are approximately five times smaller than the values extracted through a previous kinetic modeling of fluorescence decay data. Our state-specific quantum scattering results suggest the need to reassess the kinetic modeling of the experimental data. This work advanced our understanding of the quantum dynamics of vibrationally inelastic energy transfer processes involving polyatomic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Local heat transfer measurement in a volumetrically heated TPMS lattice using distributed optical fiber thermal sensing

As additive manufacturing continues to reduce design constraints on heat exchange geometries, methods for high-fidelity local heat transfer measurements in nonconventional channel geometries are critical to their continued development. This study presents a novel method for measuring local heat transfer performance in volumetrically heated lattices using a distributed optical fiber temperature sensor. A diamond-type triply periodic minimal surface (TPMS) lattice, 3D-printed from a conductive polymer, was Joule heated while it was convectively cooled with air. Temperature measurements were taken at the solid–fluid interface across 14 internal locations using a single optical fiber over the Reynolds number range 800–2750. The TPMS lattice achieved up to 312% higher heat transfer coefficients compared to developing flow in a straight tube. A Nusselt number correlation was developed for the diamond TPMS, which showed good agreement with data collected for comparable geometries available in literature. In conclusion, this study presents a robust and new method for experimental measurement of the heat transfer coefficient in complex geometries and helps to understand and quantify the exceptional performance of TPMS heat transfer geometries.

TPMS↗

DOE OSTI2023

A Computational Investigation of Engine Heat Transfer with Ducted Fuel Injection

Ducted fuel injection (DFI) is an innovative method that curtails or prevents soot formation in direct-injection compression-ignition engines. DFI uses a simple duct, positioned outside each injector hole, facilitating the fuel/charge gas mixing before ignition. This reduces the equivalence ratio below two, in the autoignition zone, which in turn decreases soot formation. But this method also reduces fuel-conversion efficiency. This study investigates the effects of DFI on in-cylinder heat transfer. Experiments with conventional diesel combustion (CDC) and DFI were performed at four different dilution levels. Computational fluid dynamics (CFD) simulations were carried out at conditions matching those of the experiments, and the simulations were validated by the experimental data. The CFD simulations enabled to examine of in-cylinder heat release and temperature distributions. The heat transfer to the piston, head, and cylinder was investigated. The results show that DFI increased the heat transfer to the walls compared to CDC under the same conditions. This could help explain why DFI has been observed to reduce fuel-conversion efficiency by approximately 1% (absolute) relative to CDC under certain conditions. The efficiency loss typically decreases with dilution, such that DFI can improve fuel-conversion efficiencies relative to CDC at higher dilution levels.

Şener, Ramazan↗