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DOE OSTI2022

Xenon doping of liquid argon in ProtoDUNE single phase

The Deep Underground Neutrino Experiment (DUNE) will be the next generation long-baseline neutrino experiment. The far detector is designed as a complex of four LAr-TPC (Liquid Argon Time Projection Chamber) modules with 17 kt of liquid argon each. The development and validation of the first far detector technology is pursued through ProtoDUNE Single Phase (ProtoDUNE-SP), a 770 t LAr-TPC at CERN Neutrino Platform. Crucial in DUNE is the photon detection system that will ensure the trigger of non-beam events — proton decay, supernova neutrino burst and BSM searches — and will improve the timing and calorimetry for neutrino beam events. Doping liquid argon with xenon is a known technique to shift the light emitted by argon (128 nm) to a longer wavelength (178 nm) to ease its detection. The largest xenon doping test ever performed in a LAr-TPC was carried out in ProtoDUNE-SP. From February to May 2020, a gradually increasing amount of xenon was injected to also compensate for the light loss due to air contamination. The response of such a large TPC has been studied using the ProtoDUNE-SP Photon Detection System (PDS) and a dedicated setup installed before the run. With the first it was possible to study the light collection efficiency with respect to the track position, while with the second it was possible to distinguish the xenon light (178 nm) from the LAr light (128 nm). The light shifting mechanism proved to be highly efficient even at small xenon concentrations (<20 ppm in mass) furthermore it allowed recovering the light quenched by pollutants. The light collection improved far from the detection plane, enhancing the photon detector response uniformity along the drift direction and confirming a longer Rayleigh scattering length for 178 nm photons, with respect to 128 nm ones. The charge collection by the TPC was monitored proving that xenon up to 20 ppm does not impact its performance.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Heat Based Power Augmentation for Modular Pumped Hydro Storage in Smart Buildings Operation

In the U.S., building sector is responsible for around 40% of total energy consumption and contributes about 40% of carbon emissions since 2012. Within the past several years, various optimization models and control strategies have been studied to improve buildings energy efficiency and reduce operational expenses under the constraints of satisfying occupants’ comfort requirements. However, the majority of these studies consider building electricity demand and thermal load being satisfied by unidirectional electricity flow from the power grid or on-site renewable energy generation to electrical and thermal home appliances. Opportunities for leveraging low grade heat for electricity have largely been overlooked due to impracticality at small scale. In 2016, a modular pumped hydro storage technology was invented in Oak Ridge National Laboratory, named Ground Level Integrated Diverse Energy Storage (GLIDES). In GLIDES, employing high efficiency hydraulic machinery instead of gas compressor/turbine, liquid is pumped to compress gas inside high-pressure vessel creating head on ground-level. This unique design eliminates the geographical limitation associated with existing state of the art energy storage technologies. It is easy to be scaled for building level, community level and grid level applications. Using this novel hydro-pneumatic storage technology, opportunities for leveraging low-grade heat in building can be economical. In this research, the potential of utilizing low-grade thermal energy to augment electricity generation of GLIDES is investigated. Since GLIDES relies on gas expansion in the discharge process and the gas temperature drops during this non-isothermal process, available thermal energy, e.g. from thermal storage, Combined Cooling, Heat and Power system (CCHP), can be utilized by GLIDES to counter the cooling effect of the expansion process and elevate the gas temperature and pressure and boost the roundtrip efficiency. Several groups of comparison experiments have been conducted and the experimental results show that a maximum 12.9% cost saving could be achieved with unlimited heat source for GLIDES, and a moderate 3.8% cost improvement can be expected when operated coordinately with CCHP and thermal energy storage in a smart building.

Chen, Yang↗

DOE OSTI2019

Semiconductor Quantum Dots Are Efficient and Recyclable Photocatalysts for Aqueous PET-RAFT Polymerization

This Letter describes the use of CdSe quantum dots (QDs) as photocatalysts for photoinduced electron transfer reversible addition–fragmentation chain transfer (PET-RAFT) polymerization of a series of aqueous acrylamides and acrylates. In this work, the high colloidal solubility and photostability of these QDs allowed polymerization to occur with high efficiency (>90% conversion in 2.5 h), low dispersity (PDI < 1.1), and ultralow catalyst loading (<0.5 ppm). The use of protein concentrators enabled the removal of the photocatalyst from the polymer and monomer with tolerable metal contamination (8.41 ug/g). These isolated QDs could be recycled for four separate polymerizations without a significant decrease in efficiency. By changing the pore size of the protein concentrators, the QDs and polymer could be separated from the remaining monomer, allowing for the synthesis of block copolymers using a single batch of QDs with minimal purification steps and demonstrating the fidelity of chain ends.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Coupled Heat Power Operation of Smart Buildings via Modular Pumped Hydro Storage

In the United States, building sector is responsible for around 40% of total energy consumption and contributes about 40% of carbon emissions since 2012. Within the past several years, various optimization models and control strategies have been studied to improve buildings’ energy efficiency and reduce operational expenses under the constraints of satisfying occupants’ comfort requirements. However, the majority of these studies consider building electricity demand and thermal load being satisfied by unidirectional electricity flow from the power grid or on-site renewable energy generation to electrical and thermal home appliances. Opportunities for leveraging low-grade heat for electricity have largely been overlooked due to impracticality at small scale. In 2016, a modular pumped hydro storage technology was invented in Oak Ridge National Laboratory, named Ground Level Integrated Diverse Energy Storage (GLIDES). In GLIDES, employing high-efficiency hydraulic machinery instead of gas compressor/turbine, liquid is pumped to compress gas inside high-pressure vessel creating head on ground level. This unique design eliminates the geographical limitation associated with the existing state-of-the-art energy storage technologies. It is easy to be scaled for building level, community level, and grid level applications. By using this novel hydro-pneumatic storage technology, opportunities for leveraging low-grade heat in building can be economical. In this research, the potential of utilizing low-grade thermal energy to augment electricity generation of GLIDES is investigated. Since GLIDES relies on gas expansion in the discharge process and the gas temperature drops during this non-isothermal process, available thermal energy, e.g., from thermal storage, combined cooling, heat and power system (CCHP), can be utilized by GLIDES to counter the cooling effect of the expansion process and elevate the gas temperature and pressure and boost the roundtrip efficiency. Here, several groups of comparison experiments have been conducted, and the experimental results show that a maximum 12.9% cost saving could be achieved with unlimited heat source for GLIDES, and a moderate 3.8% cost improvement can be expected when operated coordinately with CCHP and thermal energy storage in a smart building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Measurement of Contact Resistivity In Symmetric Polycrystalline Si/SiO x /Monocrystalline Si Test Structures Using Variable Light Illumination

While different methods exist to determine the contact resistivity in semiconductor devices, these methods are limited to measurement of the majority carrier contacts. The measurement of p‐ or n‐type contacts on n‐ or p‐type crystalline silicon, respectively, is challenging due to the blocking diode formed by the p–n junction. In this article, we address this problem for tunneling oxide passivating contacts used in high‐efficiency Si solar cells. We propose a universal method to extract contact resistivity on symmetric test structures with polycrystalline silicon on SiO x (poly‐Si/SiO x ) passivating contacts under illumination, both for p–n and high–low‐junction passivated contacts. In this method, we demonstrate that the total contact resistance of each cell grid finger to the base wafer is governed by its effective contact area, defined by the transfer length extending from both sides of the finger. Therefore, the grid contact resistance of a poly‐Si contact depends on the ratio of the doped poly‐Si sheet resistance to the tunneling contact resistivity.

14 SOLAR ENERGY↗

DOE OSTI2024

Phase segregation of a composite air electrode unlocks the high performance of reversible protonic ceramic electrochemical cells

One breakthrough in developing highly efficient air electrodes for reversible protonic ceramic electrochemical cells (R-PCECs) is optimizing the sluggish oxygen reduction and water oxidation reactions. Here, we present a novel composite material with a nominal formula of high-entropy Ce 0.2 Ba 0.2 Sr 0.2 La 0.2 Ca 0.2 CoO 3–δ (CBSLCC) that spontaneously self-assembles to three-phase electrocatalysts composed of deficient Ce 0.2–y Ba 0.2 Sr 0.2–x La 0.2–x Ca 0.2 CoO 3–δ (CD-CBSLCC), CeO 2 , and La 0.5 Sr 0.5 CoO 3–δ (LSC). Mechanistic studies corroborate that oxygen reduction may occur on entire air electrode surfaces, followed by water formation preferentially at or near CD-CBSLCC. The CeO 2 phase could provide or consume protons to facilitate the oxygen evolution/reduction kinetics in R-PCECs. The developed electrodes demonstrate a record-high electrochemical performance in dual modes of fuel cells and electrolysis cells, delivering a peak power density of 1.66 W cm –2 at 600 °C and a current density of –1.76 A cm –2 at 1.3 V and 600 °C. Finally, excellent operational stabilities of the fuel cell (200 h at 600 °C), electrolysis cell (200 h at 600 °C), and reversible cycling (548 h at 550 °C) provide a promising and reliable step towards realizing the commercialization of R-PCECs.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2021

A Power Take-Off (PTO) for Wave Energy Converters Based on the Hybrid Hydraulic-Electric Architecture (HHEA)

Wave energy is a promising renewable energy resource for coastal regions around the world, but is not yet an economically competitive source of electricity. More effective power take-off (PTO) designs would help to make wave power a feasible and clean source of energy. To do this, PTOs need to: i) enable controlled actuation, ii) convert absorbed energy into electricity efficiently, and iii) have minimal manufacturing costs. We propose a new PTO architecture that can exert arbitrary control loads on the WEC to maximize energy capture, enabling the downsizing of expensive electrical components while maintaining high efficiency. Our PTO design is based upon a hybrid hydraulic-electric architecture (HHEA). This paper compares the performance of the HHEA PTO against two other PTO designs: 1) a baseline PTO consisting of a system of rectifying check valves and accumulators, and 2) a PTO consisting of an electro-hydraulic actuator (EHA). The HHEA PTO is shown to produce much more power than the check valve PTO and the EHA PTO. Also, the required electric generator sizes for the HHEA are smaller than that of the EHA PTO. The reduced size of these components allows for a WEC which is less expensive to manufacture.

16 TIDAL AND WAVE POWER↗

DOE OSTI2026

SimLBR: Learning to Detect Fake Images by Learning to Detect Real Images

The rapid advancement of generative models has made the detection of AI-generated images a critical challenge for both research and society. Recent works have shown that most state-of-the-art fake image detection methods overfit to their training data and catastrophically fail when evaluated on curated hard test sets with strong distribution shifts. In this work, we argue that it is more principled to learn a tight decision boundary around the real image distribution and treat the fake category as a sink class. To this end, we propose SimLBR, a simple and efficient framework for fake image detection with Latent Blending Regularization (LBR). Our method significantly improves cross-generator generalization, achieving up to +24.85% accuracy and +69.62% recall on the challenging Chameleon benchmark. SimLBR is also highly efficient, training orders of magnitude faster than existing approaches. Furthermore, we emphasize the need for reliability-oriented evaluation in fake image detection, introducing risk-adjusted metrics and worst-case estimates to better assess model robustness. All the code and models are availabe at: https://github.com/mvrl/SimLBR

Dhakal, Aayush [Washington University, St. Louis]↗

DOE OSTI2022

Evaluating fast methods for static polarizabilities on extended conjugated oligomers

Given the importance of accurate polarizability calculations to many chemical applications, coupled with the need for efficiency when calculating the properties of sets of molecules or large oligomers, we present a benchmark study examining possible calculation methods for polarizable materials. We first investigate the accuracy of the additive model used in GFN2, a highly-efficient semi-empirical tight-binding method, and the D4 dispersion model, comparing its predicted additive polarizabilities to ωB97XD results for a subset of PubChemQC and a compiled benchmark set of molecules spanning polarizabilities from approximately 3 Å 3 to 600 Å 3 , with some compounds in the range of approximately 1200–1400 Å 3 . Although we find additive GFN2 polarizabilities, and thus D4, to have large errors with polarizability calculations on large conjugated oligomers, it would appear an empirical quadratic correction can largely remedy this. We also compare the accuracy of DFT polarizability calculations run using basis sets of varying size and level of augmentation, determining that a non-augmented basis set may be used for large, highly polarizable species in conjunction with a linear correction factor to achieve accuracy extremely close to that of aug-cc-pVTZ.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Lightweight, Flexible Electromagnetic Shielding Composite Films Reinforced with Recycled Carbon Fibers and Carbon Nanofillers

Lightweight, flexible polymer composites are widely adopted in modern electronic devices and systems for high-efficiency electromagnetic interference (EMI) shielding. Reinforcing polymer composites with conductive fillers offers a promising alternative to conventional metal-based shielding material thanks to their low density, tunable properties, and flexibility. Herein, lightweight, flexible ultra-high molecular weight polyethylene composite films reinforced with recycled carbon fibers (rCFs) and carbon-based nanofillers, including graphene nanoplatelets (GNPs) and carbon nanotubes, are reported for EMI shielding applications. The incorporation of these nanofillers significantly reduces the required content of rCFs and improves processability while maintaining comparable shielding effectiveness. The addition of these nanofillers with rCFs enhances the EMI shielding effectiveness by up to 15 dB. Incorporating 1 wt% GNPs can replace 5 wt% rCFs and achieve comparable EMI shielding performance, while 5 wt% of either nanofillers can substitute for 10 wt% rCFs. Numerical modeling of electromagnetic wave transmission reveals that increasing nanofiller concentrations enhances both reflection and absorption losses, with absorption consistently dominating across all levels. Furthermore, this study not only provides insight into the synergistic contributions of rCFs and carbon nanofillers to shielding effectiveness but also paves the way for the design of sustainable, lightweight EMI shielding composite films for applications in electric vehicles, medical equipment, and portable electronics.

carbon nanofiller↗

DOE OSTI2024

Lossless Phonon Transition Through GaN‐Diamond and Si‐Diamond Interfaces

Abstract Advancing Silicon (Si) technology beyond Moore's law through 3D architectures requires highly efficient heat management methods compatible with foundry processes. While continued increases in transistor density can be achieved through 3D architectures, self‐heating in the upper tiers degrades the performance. Self‐heating is a critical problem for high‐power, high‐frequency, wide bandgap, and ultra‐wide bandgap devices as well. Diamond, known for its exceptional thermal conductivity, offers a viable solution in both these cases. Since thermal boundary resistance (between the channel/junction and diamond plays a crucial role in overall thermal resistance, this study investigates various dielectrics for interface engineering, such as Silicon dioxide (SiO 2 ), amorphous‐ Silicon Carbide (a‐SiC), and Silicon Nitride (SiN x ), to make a phonon bridge at gallium nitride (GaN)‐diamond and Si‐diamond interfaces. The a‐SiC interlayer reduces diamond/GaN (<5 m 2 K per GW) and diamond/Si (<2 m 2 K per GW) thermal boundary resistances by linking low‐ and high‐frequency phonons, boosting phonon transport through the interface. Engineered interfaces enhance heat spreading from the channel/junction and rule out premature failure.

Malakoutian, Mohamadali↗

DOE OSTI2021

Robust passivation of CdSeTe based solar cells using reactively sputtered magnesium zinc oxide

Magnesium zinc oxide (MZO, Mg x Zn 1-x O) is a leading emitter for CdTe-based solar cells due to its transparency and the ability to tune its conduction band offset with the absorber. Devices employing alloyed cadmium selenide telluride (CST, CdSe y Te 1-y ) absorbers achieved high efficiency (>19%) using MZO deposited by reactive sputtering over a broad composition range (3.68–3.92 eV, x: 0.20–0.35). Minimal differences in implied and measured open circuit voltage indicate that the contacts are well passivated and highly selective across the spectrum of MZO employed. Device performance insensitivity to MZO composition, which is not observed in CdTe devices, is attributed to the formation of an oxygenated interface layer. Se volatility creates a group VI deficiency at the interface that drives O migration from the MZO into the absorber. This introduces conductivity in the emitter not present in its as-deposited state, contributing to the exceptional performance observed. It is shown that the quality of device passivation depends on the oxidation state of the as-deposited MZO such that intelligent control and management of the reactive sputtering process is required.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Semi Transparent Three-Dimensional Macroporous Quaternary Oxynitride Photoanodes for Photoelectrochemical Water Oxidation

Semi transparent three-dimensional macroporous (3DM) photoanodes based on quaternary oxynitrides have the potential to simultaneously realize superior light harvesting and efficient charge transfer in a tandem photoelectrochemical (PEC) cell. A 3DM CaTaO 2 N photoanode was prepared for the first time on a GaN/Al 2 O 3 substrate via a chemical route, and it exhibits a high transmittance of >60% in the wide solar spectrum and a photoresponse onset at −0.3 V versus the reversible hydrogen electrode (V RHE ) under simulated solar illumination. In particular, a plateau photocurrent density of 0.21 mA cm –2 was achieved at a low potential of 0.4 V RHE , which was 1.6-fold and more than 50-fold higher than a two-dimensional macroporous (2DM) CaTaO 2 N/GaN/Al 2 O 3 photoanode and a conventional particle-based CaTaO 2 N/GaN/Al 2 O 3 photoanode, respectively. The bicontinuous, interconnected pore structure within this 3DM film can improve charge carrier separation and collection by reducing the average diffusion distance for minority carriers toward the electrolyte. Optical measurements and simulations verified the enhanced sunlight harvesting in the 3DM photoanode, which was ascribed to the concentrated distribution of the electric field and multiple scattering. Furthermore, this study provides guidance for future synthesis of highly efficient semitransparent 3DM quaternary oxynitride-based photoanodes for a tandem PEC device.

Layers↗

DOE OSTI2020

Observation of [VCu1–Ini2+VCu1–] Defect Triplets in Cu-Deficient CuInS2

Copper indium disulfide (CuInS2) is a semiconductor with a direct energy band gap of 1.53 eV, an optimal value for highly efficient thin-film solar cells. But it has reached only ~ 11 % power conversion efficiency, far less than the theoretically achievable value of ~ 30 %. The cause of this low performance is not understood. A single crystal grown from 1 mol% Cu-deficient melt was studied, using atomic resolution high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) and electron dispersive spectroscopy (EDS). While the bulk crystal is exactly stoichiometric CuInS2, it contains nanometer-thick, structurally coherent, Cu-deficient interphases that form along rotational twin boundaries in the {112} plane. Transition zones from bulk crystal to interphase are observed, where In is seen to move from its normal site InIn in the chalcopyrite structure to a tetrahedral interstitial site Ini, while Cu remains in its normal CuCu position. Two InIn rows of the bulk crystal merge into one row of Ini, causing excess Ini in the interphase. The concentrations of CuCu and Ini reflect a ratio of Cu vacancies, VCu, to excess Ini of ~ 2. Their relative lattice positions, and the high electrical resistivity of the crystal, suggests that VCu and excess Ini ‘precipitate’ as self-compensating, electrically neutral, [VCu1- Ini2+ VCu1-] defect triplets. This is the first atomic-level observation of the ordered defect that has been invoked as the basic structural modifier in chalcopyrite compound homologs. The interphases introduce an optical gap of 1.47 eV. Electron trapping in band tail states, evident from a photoconductivity exponent of 0.54, is the likely cause of an unusually low electron mobility of 0.1 cm2V-1s-1. The overall result is that making CuInS2 slightly copper-poor inserts nanometer-thick layers of the interphase into the bulk crystal. This study shows that apparently conflicting results of the effect of Cu deficiency on CuInS2 thin-film solar cells may be resolved by analyzing structure and composition at nanometer spatial resolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗

DOE OSTI2022

Memory and CPU efficient coherent mode decomposition of partially coherent synchrotron radiation with subtraction of common quadratic phase terms

Application examples of a memory and CPU efficient coherent mode decomposition (CMD) method for wave-optics based simulation of the partially coherent undulator radiation propagation through a hard X-ray beamline in a 3rd generation synchrotron radiation source are presented. The high efficiency of the method is achieved thanks to the analytical treatment of the common quadratic phase terms that are developed in the phase of cross-spectral density (CSD) of partially coherent radiation at a distance from source. This treatment allows for a considerable, several orders of magnitude, reduction of the 4D CSD mesh density (and the memory occupied by the CSD) required for ensuring sufficient accuracies of wavefront propagation simulations with the modes produced by the CMD at a beamline entrance. This method, implemented in the “Synchrotron Radiation Workshop” open-source software, dramatically increases the feasibility of the CMD of 4D CSD for producing 2D coherent modes for a large variety of applications at storage rings and other types of radiation sources.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Chen, Jie↗

DOE OSTI2022

Gen3 Gas Phase System Development and Demonstration (Final Technical Report)

Work undertaken in this project seeks to transform the current baseline technology – which is a collection of related but separately developed components and concepts – into a unified and operating test facility and an accompanying preliminary commercial design. This project is motivated by the primary goal of developing a system to absorb concentrated solar energy and deliver it into thermal energy storage at temperatures above 700°C, thereby enabling integration with a high-efficiency supercritical carbon dioxide (sCO 2 ) power cycle to achieve or exceed a levelized cost of electricity (LCOE) target of 6 ¢ per kilowatt-hour electric (kW e -hr). The proposed baseline solution utilizes a high-temperature gas phase (GP) system interfacing with a two-tank particle thermal energy storage (TES) and intermediate heat exchangers to supply sCO 2 at 20-25 megapascals (MPa) and 700°C at the turbine inlet.

14 SOLAR ENERGY↗