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DOE OSTI2024

In-situ strain behavior and BISON simulations of Zircaloy cladding subjected to temperature cycling separate-effects tests in a steam environment

Understanding fuel system performance during anticipated transients without scram (ATWSs) in boiling water reactors (BWRs) is necessary for refining current and future safety limits. High-fidelity material models and simulations are fundamental to rigorous assessment of zirconium-based cladding performance. However, experimental thermomechanical data during simulated ATWSs to validate these modes are limited. To provide relevant in-situ data, Zircaloy-4 cladding was subjected to cyclic heating in a steam environment to simulate an out-of-pile BWR ATWS. Digital image correlation was used to capture the cladding strain behavior in-situ for comparison against simulations using the BISON finite element code. Conventional high-temperature models were compared using multiple schemes to gain a better understanding of the applicability of three BISON models to BWR ATWS: (1) the default combination of creep models in BISON, (2) the high-temperature Erbacher model alone, and (3) the low-temperature Limback-Andersson model alone. The cases run with the Limback-Andersson model alone produced the lowest root mean square error (RMSE). The lowest RMSE for the Limback-Andersson model alone was 0.659%, and the highest RMSE reported was 4.22%. A data gap within the model in the temperature regime of interest was also identified, and to account for this gap, the current model in BISON is linearly interpolated between two separate datasets. In conclusion, this evaluation highlights the need to either develop a new model or to improve the existing model to capture transient creep effects resulting from a cyclic temperature transient.

Anticipated transient without SCRAM↗

DOE OSTI2026

Insights into Native Single-Atom Electrocatalyst Site Structures

Single-atom electrocatalysts consisting of metal atoms embedded in a carbon matrix are promising next-generation catalysts for green hydrogen production and utilization, CO2 reduction, low-temperature CO oxidation, ammonia production, plastic decomposition, and electrochemical energy storage. The origins of activity and stability for the single-atom sites are still debatable, however, because of constrained insights into their local structure resulting from idealized models and experiments derived from a large number of individual sites. Insights into structural variations around single atomic sites are therefore critical for the continued development of these next-generation catalysts. While electron microscopy commonly provides atomic-scale information about these materials, the beam sensitivity of individual sites makes structural determination by conventional low-voltage (60 keV) techniques challenging. Here, we introduce ultralow-voltage electron ptychography, performed at 30 keV, that enables determination of the lattice structure around individual metal sites in a well-defined single-atom electrocatalyst system while essentially eliminating knock-on structural modifications. Pairing these atomic-scale, site-specific measurements with computational methods will broaden our understanding of the activity and stability of these materials, which will accelerate the development of the next generation of catalysts.

Zachman, Michael [ORNL] (ORCID:0000000319101357)↗

DOE OSTI2025

Boundary scattering in topological Kondo insulator SmB 6

We have studied the effects of phonon-boundary scattering on the thermal transport of topological Kondo insulator SmB6. The studies have been performed using the 3ω method across a temperature range 3–300 K. Our results indicate that the thermal conductivity of micro-sized SmB 6 is of an order of magnitude smaller than that of a bulk single crystal. Using the Callaway model, we analyzed the low-temperature lattice thermal conductivity of the microcrystal and demonstrated that phonon scattering at the sample boundaries is a major contributor to the thermal resistance in this topological material. Furthermore, our study reveals that the temperature dependence of the lattice thermal conductivity exhibits a double-peak structure, suggesting strong phonon–phonon or phonon–defect interactions in this material, characteristic of resonant scattering. Furthermore, these findings will help in a better understanding of thermal transport in advanced materials and devices at the micro scale.

Physics - Condensed matter physics↗

DOE OSTI2025

Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide Perovskites

Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical mechanism has been a long-standing controversy. In this Letter, we investigate the transport and localization properties of electron and hole carriers in a prototypical halide perovskite (CsPbBr 3 ), through ab initio tight-binding nonadiabatic dynamics approach for large-scale (tens of nm size) supercell calculations, to simulate electron and ion dynamics on the same footing. Here, we found distinct structural, lattice polarization, and electron-phonon coupling properties at low (below 100 K) and high temperatures, consistent with experimental observations. In particular, at low temperature we find spontaneous formation of polar grain boundaries in the nonpolar bulk systems, which result in two-dimensional polarization patterns that serve to localize and separate electrons and holes. We reveal phonon-assisted variable-range hopping mostly responsible for low-temperature transport, and their characteristic frequency correlates with temperature-dependent phonon power spectrum and energy oscillation frequency in nonadiabatic dynamics. We answer the critical questions of long electron-hole recombination lifetime at low temperature and offer the correlation among polarization domains, electron-phonon couplings, and photocarrier dynamics.

Carrier generation & recombination↗

DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗

DOE OSTI2026

An Acid-Free, Temperature-Based Cation Contamination Removal Strategy for PEM Water Electrolysis

It is widely understood that the durability and reliability of polymer electrolyte membrane (PEM) water electrolyzers are heavily dependent on feedwater purity, with cation contaminants that originate from incomplete water purification and balance of plant materials significantly harming electrolyzer performance. However, contamination remains a challenge and a common cause of failure at the stack level, indicating the need for strategies to recover the performance of contaminated cells. In this study, we investigate the effects of temperature on the uptake, electrochemical impacts, and removal of contaminant calcium and iron cations. Lower operating temperatures increase the sensitivity of the cell performance to contaminant cations, while also decreasing cation uptake and promoting contaminant removal. Computational charge transfer modelling shows that lower temperature increases the concentration of contaminant at the cathode and facilitates their removal from the cell. By testing single cells under scenarios designed to mimic stack temperature dynamics, we investigate low-temperature operation as an approach to stack-relevant contaminant recovery. Together, these results demonstrate that the low-temperature recovery approach is a promising approach for acid-free contamination recovery for PEM water electrolysis to promote stack reliability and durability.

08 HYDROGEN↗

DOE OSTI2025

Achieving the hydrogen shot: Interrogating ionomer interfaces

The aim of this study is to enable the hydrogen economy and decarbonize various sectors in our environment that requires less expensive and more durable water electrolyzers, which can meet the Hydrogen-Shot target. The key is to improve the ionomer interfaces in low-temperature water electrolyzers as rapidly as possible, but to do so, it requires a systematic and holistic campaign combining both experiments and theory. In this perspective, we discuss the issues of electrolyzers and needs for translational science. We then present the approach that the Energy EarthShot Research Center: Center for Ionomer-based Water Electrolysis is taking in hopes of inspiring the community with this approach that can be leveraged to multiple problems and technologies.Graphical abstractHighlightsOne way to achieve the Hydrogen-Shot goal of low-cost, clean hydrogen, is advancing research and development on the interfaces of water electrolyzers for both performance and lifetime. The Center for Ionomer-based Water Electrolysis is exploring new techniques and strategies to not only interrogate interfacial phenomena in water electrolyzers to increase efficiency and durability, but also a new paradigm related to synergistic, cojoined experimental and theoretical research.DiscussionCatalyst\ionomer interfaces are complex and not fully understood, but through investigating different interfaces and utilizing digital and physical twins, we can elucidate key mechanisms and understanding.Understanding the dynamic double layer in electrochemical systems that use solid electrolytes is crucial to identifying and mitigating the controlling phenomena to enable increased performance and durability at the technology level.Studying the time and length scales of interfacial changes can be a powerful tool to understand reaction mechanisms and changes in the electrolyzer performance and durability.

Fornaciari, Julie C↗

DOE OSTI2026

Dual Purpose – Heating & Cooling – Thermal Battery for Flexible and Energy-Efficient Heat Pump Systems

The integration of heat pumps with thermal energy storage (HP-TES) systems is gaining attention as a viable solution for managing peak building demand driven by immense cooling and heating loads. With growing reliance on renewable energy sources, thermal energy storage offers an excellent opportunity to mitigate mismatches in thermal load between energy supply and demand. The use of phase-change material (PCM) TES is especially promising, as PCMs offer significant latent energy storage capacity with smaller temperature glides in smaller volumes compared to other TES technologies. However, challenges arise because current HP-TES architectures can load-shift only cooling or heating, not both, requiring two systems and thus doubling cost, weight, and footprint. Furthermore, current research efforts lack specific tools and techniques to advance integrated systems from concept design to end-user application, focusing on only discharge performance. To address these challenges, this research proposes a dual-mode (heating and cooling) integrated HP-TES system that uses room-temperature PCM-TES as a high-temperature heat source in heating mode and a low-temperature heat sink in cooling mode, thereby reducing temperature lifts and compressor power. Design criteria for PCM-TES heat exchangers were developed, balancing thermal-hydraulic performance with practical constraints such as available building space and weight requirements along with PCM selection considerations such as shipping conditions, moisture exposure, and number of available cycles. A detailed transient model for HP-TES systems was developed to enable rapid annual performance assessments in any US climate zone.

42 ENGINEERING↗

DOE OSTI2026

HydroGEN Consortium: Advancements in Hydrogen Production

HydroGEN Energy Materials Network (EMN) is an U.S. Department of Energy (DOE) EERE Hydrogen and Fuel Cell Technologies Office (HFTO)-funded consortium that aims to accelerate the discovery and development of advanced water splitting materials (AWSM) for clean, low-cost hydrogen production. Materials innovations are key to enhancing performance, durability, and cost of hydrogen generation technologies. HydroGEN is focused on low technology readiness level AWS technologies, including low- (alkaline exchanged membrane electrolysis) and high-temperature electrolysis (proton-conducting solid oxide electrolysis), photoelectrochecmical (PEC) and thermochemical (TCH) water splitting. The AWS technologies in this consortium study proton conduction in solid oxide electrolysis and hydroxide conduction in polymer electrolysis, and proton transport in photoelectrochemical water splitting. This presentation will provide an overview of the HydroGEN EMN and technical highlights of a few lab-led and DOE-awarded "seedling" R&D projects. HydroGEN continues to grow its community of industry, university, and national laboratories, forming a national innovation ecosystem focused on renewable hydrogen production.

08 HYDROGEN↗

DOE OSTI2026

HydroGEN Consortium

08 HYDROGEN↗

DOE OSTI2026

Design and Validation of a Cryogenic Dilatometer

This project focuses on the design and development of a cryogenic dilatometer capable of measuring the thermal expansion of materials at extremely low temperatures. Understanding how materials change dimension with temperature is critical for applications involving cryogenic environments, particularly laminated systems housing superconducting magnets, where small dimensional changes can significantly affect performance and reliability. To address this, a dilatometer system was designed to operate within a liquid nitrogen environment while accurately measuring displacements caused by thermal contraction. The purpose of this device is to determine the coefficient of thermal expansion (CTE) of a material. The design process involved defining functional requirements, developing mechanical and thermal concepts for the measurement apparatus, selecting appropriate materials compatible with cryogenic temperatures, and integrating sensors capable of detecting small dimensional changes. The resulting system aims to provide a practical and repeatable method for evaluating material thermal expansion at cryogenic temperatures, supporting research into composite use in superconducting applications that require accurate characterization of material behavior in low-temperature environments.

Schmitt, Nicholas [Northern Illinois U.]↗

NASA NTRS1965

A practical Philips cycle for low-temperature refrigeration.

Practical Philips cycle for low temperature refrigeration, noting equal coefficient of performance to that of ideal Carnot cycle under isothermal conditions

REFRIGERATING EQUIPMENT↗

NASA NTRS1971

Design and preliminary testing of a Brayton space radiator concept

A low-temperature radiator has been designed to reject 17.62 kW of thermal power from an isotope Brayton power system. This power system has an electrical output of 7.1 kW. The total radiator consists of two radiators connected in series. Both radiators have a redundant coolant loop, shared fins, and are close to flight configuration. A silicone oil is used as the working fluid. Low flow rates and moderate pressure drop in the radiator required a small hydraulic diameter with large heat transfer area and large flow area. To obtain these characteristics and meet schedule limitations, an expanded tube configuration (with an approximately trapezoidal cross section) was selected. Because of the low flow rates and unconventional tube shape, small scale tests were performed to evaluate the validity of existing heat transfer and pressure drop correlations to this case. The results of these tests were in good agreement with predictions.

Miller, T. J.↗

NASA NTRS1974

Design guide for helicopter transmission seals

A detailed approach for the selection and design of seals for helicopter transmissions is presented. There are two major types of seals presently being used and they are lip type seals and mechanical type seals. Lip type seals can be divided in conventional lip seals and hydrodynamic lip seals. Conventional lip seals can be used for slow-speed, low-pressure, low-temperature sealing. Hydrodynamic lip seals although they are as pressure and temperature limited as conventional lip seals, can operate at a higher speed. Mechanical types seals are comprised of face seals and circumferential seals. Face seals are capable of high speed, high pressure, and high temperature. Circumferential seals can be used in high-speed and high-temperature applications, but will leak excessively at moderate pressures. The performance goals of transmission seals are a life that is at least equal to the scheduled overhaul interval of the gearbox component and a leakage rate of near zero.

Hayden, T. S.↗

NASA NTRS1975

Performance of a catalytic reactor at simulated gas turbine combustor operating conditions

The performance of a catalytic reactor 12 cm in diameter and 17 cm long was evaluated at simulated gas turbine combustor operating conditions using premixed propane and air. Inlet temperatures of 600 and 800 K, pressures of 3 and 6 atm, and reference velocities of 9 to 30 m/s were tested. Data were taken for equivalence ratios as high as 0.43. The operating range was limited on the low-temperature side by very poor efficiency; the minimum exit temperature for good performance ranged from 1400 to 1600 K depending on inlet conditions. As exit temperatures were raised above this minimum, emissions of unburned hydrocarbons decreased, carbon monoxide emissions became generally less than 1 g CO/kg fuel, and nitrogen oxides were less than about 0.1 g NO2/kg fuel.

Anderson, D. N.↗

NASA NTRS1976

Low temperature simulation of subliming boundary layer flow in Jupiter atmosphere

A low-temperature approximate simulation for the sublimation of a graphite heat shield under Jovian entry conditions is studied. A set of algebraic equations is derived to approximate the governing equation and boundary conditions, based on order-of-magnitude analysis. Characteristic quantities such as the wall temperature and the subliming velocity are predicted. Similarity parameters that are needed to simulate the most dominant phenomena of the Jovian entry flow are also given. An approximate simulation of the sublimation of the graphite heat shield is performed with an air-dry-ice model. The simulation with the air-dry-ice model may be carried out experimentally at a lower temperature of 3000 to 6000 K instead of the entry temperature of 14,000 K. The rate of graphite sublimation predicted by the present algebraic approximation agrees to the order of magnitude with extrapolated data. The limitations of the simulation method and its utility are discussed.

Chen, C. J.↗

NASA NTRS1976

Simulation of fluidized bed combustors. I - Combustion efficiency and temperature profile

A chemical engineering analysis is made of fluidized-bed combustor (FBC) performance, with FBC models developed to aid estimation of combustion efficiency and axial temperature profiles. The FBC is intended for combustion of pulverized coal and a pressurized FBC version is intended for firing gas turbines by burning coal. Transport phenomena are analyzed at length: circulation, mixing models, drifting, bubble wake lift, heat transfer, division of the FB reactor into idealized mixing cells. Some disadvantages of a coal FBC are pointed out: erosion of immersed heat-transfer tubing, complex feed systems, carryover of unburned coal particles, high particulate emission in off-streams. The low-temperature bed (800-950 C) contains limestone, and flue-gas-entrained SO2 and NOx can be kept within acceptable limits.

Horio, M.↗

DOE OSTI2025

Optimization of the light detection system of the ICARUS detector

The Short Baseline Neutrino (SBN) Program at Fermilab is designed to investigate short-baseline neutrino oscillations and test the hypothesis of sterile neutrinos, motivated by several experimental anomalies observed over the past decades. Within this program, the ICARUS experiment plays a key role. It employs the world’s largest Liquid Argon Time Projection Chamber (LArTPC) and serves as the farthest and most sensitive SBN detector for studying muon and electron neutrino oscillations. A crucial subsystem of the ICARUS detector is the Light Detection System (LDS), which captures the prompt scintillation light produced by neutrino interactions in the 600-ton active liquid Argon volume. This system provides precise timing information that is essential for event reconstruction, the trigger system, and cosmic background rejection. The LDS is composed of 360 Hamamatsu R5912-MOD 8-inch photomultiplier tubes (PMTs), operating under cryogenic conditions ($\sim 87 \ K$) inside the detector’s cryostats. During the detector’s operation at FNAL, a degradation in PMT gain has been observed, attributed to aging under low-temperature conditions. In collaboration with ICARUS teams from INFN Pavia and Catania, I developed an experimental setup to study the temperature-dependent behavior of the PMTs, performing gain measurements both at room temperature and down to $-70°C$ using a climatic chamber at INFN Catania. The results indicate that while the PMTs maintain stable gain at room temperature, a significant and permanent gain reduction occurs at low temperatures. Although $-70°C$ is still warmer than liquid Argon temperatures, the findings clearly demonstrate a gain-dependent performance degradation. The thesis also discusses mitigation strategies implemented in the ICARUS detector to address this issue and presents a simplified model to describe and simulate the observed behavior.

Saia, Clara [Catania U.] (ORCID:0009000464102417)↗