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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Top Stack Optimization for Cu 2 BaSn(S, Se) 4 Photovoltaic Cell Leads to Improved Device Power Conversion Efficiency beyond 6%

Earth-abundant and air-stable Cu 2 BaSnS 4-x Se x (CBTSSe) and related thin-film absorbers are regarded as prospective options to meet the increasing demand for low-cost solar cell deployment. Devices based on vacuum-deposited CBTSSe absorbers have achieved record power conversion efficiency (PCE) of 5.2 % based on a conventional device structure using CdS buffer and i-ZnO/ITO window layers, with open-circuit voltage (V OC ) posing the major bottleneck for improving solar cell performance. The current study demonstrates a >20 % improvement in V OC (from 0.62 V to 0.75 V) and corresponding enhancement in PCE (from 5.1 % to 6.2 % without anti-reflection coating; to 6.5 % with MgF 2 anti-reflection coating) for solution-deposited CBTSSe solar cells. This performance improvement is realized by introducing an alternative successive ionic layer adsorption and reaction (SILAR)-deposited Zn 1-x Cd x S buffer combined with sputtered Zn 1-x Mg x O/Al-doped ZnO window/top contact layer, which offer lower electron affinities relative to the conventional CdS/i-ZnO/ITO stack and better matching with the low electron affinity of CBTSSe. A combined experimental (temperature- and light intensity-dependent V OC measurements) and device simulation (SCAPS-1D) evaluation points to the importance of addressing relative band offsets for both the buffer and window layers relative to the absorber in mitigating interfacial recombination and optimizing CBTSSe solar cell performance.

25 ENERGY STORAGE↗
DOE OSTI2023

Inclusive and multiplicity dependent production of electrons from heavy-flavour hadron decays in pp and p-Pb collisions

Measurements of the production of electrons from heavy-flavour hadron decays in pp collisions at $\sqrt{s}$ = 13 TeV at midrapidity with the ALICE detector are presented down to a transverse momentum (p T ) of 0.2 GeV/c and up to p T = 35 GeV/c, which is the largest momentum range probed for inclusive electron measurements in ALICE. In p-Pb collisions, the production cross section and the nuclear modification factor of electrons from heavy-flavour hadron decays are measured in the p T range 0.5 < p T < 26 GeV/c at $\sqrt{s_{NN}}$= 8.16 TeV. The nuclear modification factor is found to be consistent with unity within the statistical and systematic uncertainties. In both collision systems, first measurements of the yields of electrons from heavy-flavour hadron decays in different multiplicity intervals normalised to the multiplicity-integrated yield (self-normalised yield) at midrapidity are reported as a function of the self-normalised charged-particle multiplicity estimated at midrapidity. The self-normalised yields in pp and p-Pb collisions grow faster than linear with the self-normalised multiplicity. A strong p T dependence is observed in pp collisions, where the yield of high-p T electrons increases faster as a function of multiplicity than the one of low-p T electrons. The measurement in p-Pb collisions shows no p T dependence within uncertainties. The self-normalised yields in pp and p-Pb collisions are compared with measurements of other heavy-flavour, light-flavour, and strange particles, and with Monte Carlo simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Flexible Grid-Based Electrolysis Hydrogen Production for Fuel Cell Vehicles Reduces Costs and Greenhouse Gas Emissions

Hydrogen fuel cell electric vehicles (FCEVs) have been proposed as an option for lowering carbon dioxide (CO 2 ) and pollutants emissions from the transportation sector, when implemented in combination with green hydrogen production methods such as water electrolysis powered by renewable electricity. FCEVs also have the added advantages of high specific energy density and rapid refueling, two important challenges that battery electric vehicles have not yet fully overcome. Moreover, flexible operation of electrolysis could support the grid and lower electricity costs. In this paper, we simulate time-varying FCEV hydrogen refueling demand for light, medium- and heavy-duty vehicles met using electrolysis systems distributed throughout the Western U.S. power system. We find that by oversizing electrolyzers the resulting load flexibility results in different hydrogen generation temporal profiles, average electricity costs, renewable curtailment levels, and CO2 emissions. Our results indicate that increasing hydrogen production flexibility lowers hydrogen and electricity generation cost and CO 2 emissions, but there is a tradeoff between lowering operational cost and increasing electrolyzer capital cost, yielding a minimum total system cost at a size corresponding to between 80% and 90% annual capacity factor assuming a future electrolyzer cost of $300/kW.

25 ENERGY STORAGE↗
DOE OSTI2020

Risk assessment and ventilation modeling for hydrogen releases in vehicle repair garages

The availability of repair garage infrastructure for hydrogen fuel cell vehicles is becoming increasingly important for future industry growth. Ventilation requirements for hydrogen fuel cell vehicles can affect both retrofitted and purpose-built repair garages and the costs associated with these requirements can be significant. A hazard and operability (HAZOP) study was performed to identify risk-significant scenarios related to light-duty hydrogen vehicles in a repair garage. Detailed simulations and modeling were performed using appropriate computational tools to estimate the location, behavior, and severity of hydrogen release based on key HAZOP scenarios. Here, this work compares current fire code requirements to an alternate ventilation strategy to further reduce potential hazardous conditions. Modeling shows that position, direction, and velocity of ventilation have a significant impact on the amount of instantaneous flammable mass in the domain.

08 HYDROGEN↗
DOE OSTI2025

Capturing the Page curve and entanglement dynamics of black holes in quantum computers

Quantum computers are emerging technologies expected to become important tools for exploring various aspects of fundamental physics in the future. Therefore, we pose the question of whether quantum computers can help us to study the Page curve and the black hole information dynamics, which has been a key focus in fundamental physics. In this regard, we rigorously examine the qubit transport model, a toy qubit model of black hole evaporation on IBM’s superconducting quantum computers, to shed light on this question. Specifically, we implement the quantum simulation of the scrambling dynamics in black holes using an efficient random unitary circuit. Furthermore, we employ the swap-based many-body interference protocol and the randomized measurement protocol to measure the entanglement entropy of Hawking radiation qubits in this model. Finally, by incorporating quantum error mitigation techniques into our challenging implementation of entanglement entropy measurement protocols on the IBM quantum hardware, we accurately determine the Rényi entropy in the qubit transport model, thus showcasing the utility of quantum computers for future investigations of complex quantum systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645

Phycocyanin 645 (PC645) is a closed-form lightharvesting complex found in the lumen of the photosynthetic membrane of cryptophyte algae. These peripheral antenna complexes contain bilin chromophores that absorb sunlight and transfer excitation energy to the core antenna complexes embedded in the thylakoid membrane. The location of cryptophyte antenna complex on the luminal side of the membrane is unusual. During photosynthetic activity, the pH of the lumen drops, by up to two pH units. There is little known about how this pH-change affects the light-harvesting complexes. In this study, we report multiscale simulations using a computationally efficient density functional tight-binding framework to investigate the spectroscopy and excitation energy transfer in the PC645 complex. Complementary experiments were conducted using both steady-state and time-resolved spectroscopic measurements at low, neutral, and high pH values. Our study shows that (de)protonation of specific bilin pigments, namely, the mesobiliverdins (MBVs), modulates the excitation energies, excitonic couplings, and spectral densities. These changes cause excitation transfer rates to increase by up to a factor of two to three, leading to pH-dependent energy transfer pathways in the complex. Using this model, we calculated the pH-dependent fluorescence quantum yield of the system, obtaining quantitative agreement with the experimental results. These computational simulations, supported by experiments, identify MBVs as a more prominent excitation sink than previously realized, and that this role is tuned by pH.

Maity, Sayan [Constructor Univ., Bremen (Germany);↗
DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Fast and flexible control of beam longitudinal phase space for high-repetition-rate x-ray free-electron lasers

The wide-ranging requirements for the photon properties from multiple beamlines in superconducting based free-electron lasers (FELs) demand more challenging beam manipulation techniques. Shot-by-shot control of electron beam bunch length and peak current at high repetition rate up to megahertz is highly desired. In this paper, we present a comprehensive study of a method based on a 2-m-long normal conducting radio-frequency cavity to achieve fast and flexible control of beam compression and realize the full potential of the facility, including theoretical analysis, beam dynamics simulations, and conceptual cavity design for the Linac Coherent Light Source II and its high-energy upgrade. We illustrate the physical mechanism of the chirping cavity on the control of the final beam compression and propose methods to lower the requirements for the cavity parameters. The application of this method will allow tailored photon properties of individual beamlines to optimize their performance and drastically improve the multiplexing capabilities of a high-repetition rate FEL facility.

42 ENGINEERING↗
DOE OSTI2023

Coupling of CTF and RELAP5-3D Within an Enhanced Fidelity Nuclear Power Plant Simulator

A robust and accurate multiphysics engineering simulator is being developed to model the core behavior and system response of pressurized water reactors. This simulator relies on the NESTLE and CTF computer codes to model the neutronics and thermal hydraulics (TH), respectively, inside the core on a nodal scale and on the Reactor Excursion and Leak Analysis Program—Three Dimensional (RELAP5-3D) to model the entire nuclear steam supply system. The RELAP5-3D model includes highly detailed nodalization and multidimensional flow modeling throughout the vessel. Previously, pin-resolved data generated via the Virtual Environment for Reactor Analysis core simulator were used to improve the accuracy of the NESTLE core predictions. The engineering simulator being developed as part of this work uses the 3KEYMASTER platform to couple the enhanced NESTLE model to a nodal-fidelity CTF model to balance run time with accuracy; NESTLE provides node-dependent powers to CTF, and CTF provides node-dependent coolant densities and fuel temperatures to NESTLE.An overlapping domain approach is used for the core TH in which RELAP5-3D provides core boundary conditions based on the system response and CTF provides a node-dependent coolant heating rate to the RELAP5-3D core solution. In the preliminary TH demonstration discussed in this paper, CTF and RELAP5-3D provided similar steady-state core predictions, indicating the hydraulic compatibility between the codes, as well as reasonable and expected behavior under hypothetical transient conditions. This provides an initial step in ongoing efforts toward a robust, multiscale TH/neutronics engineering simulator capability.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Synthetic observables for electron-capture supernovae and low-mass core collapse supernovae

Stars in the mass range from 8 M ⊙ to 10 M⊙ are expected to produce one of two types of supernovae (SNe), either electron-capture supernovae (ECSNe) or core-collapse supernovae (CCSNe), depending on their previous evolution. Either of the associated progenitors retain extended and massive hydrogen-rich envelopes and the observables of these SNe are, therefore, expected to be similar. In this study, we explore the differences in these two types of SNe. Specifically, we investigate three different progenitor models: a solar-metallicity ECSN progenitor with an initial mass of 8.8 M ⊙ , a zero-metallicity progenitor with 9.6 M ⊙ , and a solar-metallicity progenitor with 9 M ⊙ , carrying out radiative transfer simulations for these progenitors. Here, we present the resulting light curves for these models. The models exhibit very low photospheric velocity variations of about 2000 km s -1 ; therefore, this may serve as a convenient indicator of low-mass SNe. The ECSN has very unique light curves in broad-bands, especially the U band, and does not resemble any currently observed SN. This ECSN progenitor being part of a binary will lose its envelope for which reason the light curve becomes short and undetectable. The SN from the 9.6 M ⊙ progenitor exhibits also quite an unusual light curve, explained by the absence of metals in the initial composition. The artificially iron-polluted 9.6 M ⊙ model demonstrates light curves closer to normal SNe IIP. The SN from the 9 M ⊙ progenitor remains the best candidate for so-called low-luminosity SNe IIP like SN 1999br and SN 2005cs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Hybrid Organic Inorganic Perovskites: Physical Properties and Applications (in 4 Volumes)

This four-volume handbook gives a state-of-the-art overview of hybrid organic inorganic perovskites, both two dimensional (2D) and three dimensional (3D), from synthesis and characterization and simulation to optoelectronic devices (such as solar cells and light emitting diodes), spintronics devices and catalysis application. The editors, coming from academia and national laboratory, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 30 expert authors in 21 chapters, they construct the story of hybrid perovskite structural and optical properties, electronic and spintronic response, laser action, and catalysis from varied viewpoints: materials science, chemical engineering, and energy engineering. The four volumes are arranged according to the focus material properties. Volume 1 is focused on the material physical properties including structure, deposition characteristic and the structure of the electronic bands and excitons of these compounds. Volume 2 covers the hybrid perovskite optical properties including the ultrafast optical response, photoluminescence and laser action. Volume 3 contains the spin response of these compounds including application such as spin valves, photogalvanic effect, and magnetic response of light emitting diodes and solar cell devices. Finally, and highly relevant to tomorrow's energy challenges, volume 4 is focused on the physics and device properties of the most relevant applications of the hybrid perovskites, namely photovoltaic solar cells. The text contains many high-quality colorful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with the hybrid organic inorganic perovskites.

applications↗
DOE OSTI2020

The Impacts of Horizontal Grid Spacing and Cumulus Parameterization on Subseasonal Prediction in a Global Convection-Permitting Model

Monthlong simulations targeting four Madden–Julian oscillation events made with several global model configurations are verified against observations to assess the roles of grid spacing and convective parameterization on the representation of tropical convection and midlatitude forecast skill. Specifically, the performance of a global convection-permitting model (CPM) configuration with a uniform 3-km mesh is compared to that of a global 15-km mesh with and without convective parameterization, and of a variable-resolution “channel” simulation using 3-km grid spacing only in the tropics with a scale-aware convection scheme. It is shown that global 3-km simulations produce realistic tropical precipitation statistics, except for an overall wet bias and delayed diurnal cycle. The channel simulation performs similarly, although with an unrealistically higher frequency of heavy rain. The 15-km simulations with and without cumulus schemes produce too much light and heavy tropical precipitation, respectively. Without convection parameterization, the 15-km global model produces unrealistically abundant, short-lived, and intense convection throughout the tropics. Only the global CPM configuration is able to capture eastward-propagating Madden–Julian oscillation events, and the 15-km runs favor stationary or westward-propagating convection organized at the planetary scale. The global 3-km CPM exhibits the highest extratropical forecast skill aloft and at the surface, particularly during week 3 of each hindcast. Although more cases are needed to confirm these results, this study highlights many potential benefits of using global CPMs for subseasonal forecasting. Furthermore, results show that alternatives to global convection-permitting resolution—using coarser or spatially variable resolution—feature compromises that may reduce their predictive performance.

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

SAM Code Validation on Frictional Pressure Drop through Pebble Beds

The System Analysis Module (SAM) is currently under development at Argonne National Laboratory as a modern system-level modeling and simulation tool for safety analyses of advanced non-light water reactors. This report presents a recent effort to validate the capability of SAM to predict the frictional pressure drop through pebble beds. Selected experimental data were used for code validation, including data from test facilities at Texas A&M University, Missouri University of Science and Technology, and North-West University of South Africa. SAM implements three empirical correlations to predict frictional pressure drop: the classical Ergun correlation; the KTA correlation, which is widely used in high-temperature gas-cooled reactor applications; and the Eisfeld and Schnitzlein correlation, which explicitly considers wall effect. Code validation was performed using all three correlations. For all selected experimental data, the KTA correlation shows the best performance and agrees very well with experimental measurement; the Eisfeld and Schnitzlein correlation, explicitly considering wall effects, shows acceptable accuracy, while there is no evidence that it is better than the KTA correlation; the Ergun correlation, however, over-predicts frictional pressure drop for most selected data points.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Metastability and Long-Term Degradation in CIGS Devices: Effect of Alkali Treatments, Back Contact and Emitter Layers

Thin-film solar cell technologies often suffer from metastable and long-term performance degradation, which may or may not be reversible. The presence of the transient or degradation issues pose challenges for energy-yield prediction in the field for these technologies. Cu(In,Ga)(S,Se) 2 solar cells are a promising thin-film technology, however, the underlying mechanisms of instability in these devices are not well understood. The most common mechanism of metastability in CIGS solar cells has been speculated to be the configuration changes of (VSe-VCu) divacancy complex. However, the role of metastability in light soaking behavior and the effect of alkali treatments and buffer layers is not understood. The goal of the current project is to understand the effect of alkali treatments and buffer materials on metastability and light soaking behavior and develop a device model to simulate experimental results. Input parameters are taken from literature or derived from first-principle calculations, and are fine-tuned through validation experiments.

14 SOLAR ENERGY↗
DOE OSTI2021

Laboratory Evaluation of Tunable White LEDs for Circadian Lighting in Commercial Offices

Tunable white Light-Emitting Diode (LED) systems that allow users to control Correlated Color Temperature (CCT) are often marketed for circadian health, which is an emerging priority in commercial office lighting. However, the energy impacts of meeting circadian criteria with standard non-tunable LEDs and with tunable white LEDs are not well understood. The goals of this project were to implement select commercial lighting systems, including tunable white LEDs, to meet visual and circadian criteria in an office environment, and to quantify lighting performance and energy usage. Most recent studies on tunable white LEDs, circadian lighting strategies, and energy impacts have relied on computer simulations and models. While little research has directly measured tunable LED energy usage for circadian criteria, EPRI has recently published results from a lab-based evaluation of illuminance, spectral output, and energy consumption for several LED products marketed for circadian performance. The research presented here contributes to the field by quantifying the performance of market-available technologies through detailed monitoring of performance parameters (such as illuminance, spectral output, glare, and energy consumption) in a physical space (an office environment).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Gas-Cooled High-Temperature Pebble-Bed Reactor Reference Plant Model Updates

This work presents the latest improvements to, and investigations performed with, the pebble-bed high-temperature gas-cooled reactor (PB-HTGR) reference plant models for the United States Nuclear Regulatory Commission. These models serve as the foundation for the future development of detailed design evaluation models based on license applications. The reference plant models have been developed with the Comprehensive Reactor Analysis Bundle, or BlueCRAB, which is the code suite proposed for non-light-water reactor systems safety analysis. It incorporates various simulation tools developed by the Nuclear Energy Advanced Modeling and Simulation program, including the Griffin code for reactor physics, the Pronghorn and SAM codes for core thermal fluids, the BISON code for solid conduction and fuel performance, and the SAM code for system analysis. The primary objective of the work that was performed was to assess BlueCRAB’s level of readiness for modeling a PB-HTGR. To do so, we first developed numerical models in BlueCRAB that include the key physics for this technology to ensure an adequate level of fidelity for modeling PB-HTGR core performance and for performing multiphysics simulations for equilibrium core conditions and different accident scenarios. Then we simulated transient scenarios, including depressurized and pressurized loss of forced cooling accidents, over-cooling, and control rod withdrawal events with delayed and prompt supercritical reactivity insertions. The analysis in this report includes comparisons of the 2D thermal fluid porous media models in Pronghorn and SAM, and comparisons of coupled SAM/Griffin/SAM and coupled Pronghorn/Griffin for depressurized and pressurized loss of forced cooling, over-cooling, and control rod withdrawal events. In addition, we compare 3D, 2D, and 0D/PKE neutronic models for the two control rod withdrawal scenarios with coupled Pronghorn/Griffin. The comparisons show that the BlueCRAB models lead to physically intuitive solutions for the scenarios examined. The changes in the various scalar and vector fields, such as neutron flux, power, temperature, density, pressure, and velocity, are within the expected ranges, and their distributions can be explained by the system response of the transients and the geometric and material variations. Several comparisons suggest that the porous media models in Pronghorn and SAM can lead to similar solutions, even though they are based on different methodologies. This work further highlights the need for flexible tools with various levels of fidelity to cover the breadth and depth of needs that may arise in future technical evaluations of the PB-HTGR. We believe that the BlueCRAB capabilities will be a significant asset for confirmatory analyses in order to resolve important safety questions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

From Images to Dark Matter: End-to-end Inference of Substructure from Hundreds of Strong Gravitational Lenses

Abstract Constraining the distribution of small-scale structure in our universe allows us to probe alternatives to the cold dark matter paradigm. Strong gravitational lensing offers a unique window into small dark matter halos (<10 10 M ⊙ ) because these halos impart a gravitational lensing signal even if they do not host luminous galaxies. We create large data sets of strong lensing images with realistic low-mass halos, Hubble Space Telescope (HST) observational effects, and galaxy light from HST’s COSMOS field. Using a simulation-based inference pipeline, we train a neural posterior estimator of the subhalo mass function (SHMF) and place constraints on populations of lenses generated using a separate set of galaxy sources. We find that by combining our network with a hierarchical inference framework, we can both reliably infer the SHMF across a variety of configurations and scale efficiently to populations with hundreds of lenses. By conducting precise inference on large and complex simulated data sets, our method lays a foundation for extracting dark matter constraints from the next generation of wide-field optical imaging surveys.

79 ASTRONOMY AND ASTROPHYSICS↗