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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen production

Photocatalytic hydrogen production is a promising alternative to traditional hydrogen production. To implement photocatalytic hydrogen production the development of efficient, sustainable, and stable catalysts is necessary, and overcoming the current challenges surrounding high dimensional search spaces requires both computational and experimental efforts. Utilizing photo driven processes, stable colloidal metal catalysts can be formed in situ for efficient hydrogen production from water. When considering colloidal catalysts, stability is typically a concern solved through the addition of supports or ligands. In this work, poly(ethylene glycol) methyl ether thiol acts as a stabilizing ligand eliminating the need for catalyst supports while providing stable and active nanoparticle catalysts for more than 45 hours of reaction time and illumination. These systems utilize molecular photosensitizers, water reduction catalysts, stabilizing ligands, water, a sacrificial reductant, and organic solvents, posing new challenges pertaining to the optimization of multi-variable systems. Design of experiments (DOE) is applied to accelerate the understanding of variable interactions and is used as a tool to rapidly optimize the compositions of Au, Cu, Ni, and Fe containing systems. Through a collaboration leveraging computation and experimentation (both high throughput and characterizations), optimized performance peaks were obtained for each of these metals alongside distinct mapping of expected activity associated with photosensitizer, metal, and ligand concentration variations. With the highly digitized workflow, this study allowed for comparative generalizations to be made regarding photo driven hydrogen production for all four metals.

08 HYDROGEN↗
DOE OSTI2021

Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu 2 HgGeTe 4 and Hg 2 GeTe 4

Diamond like semiconductors (DLS) have emerged as candidates for thermoelectric energy conversion. Towards understanding and optimizing performance, we present a comprehensive investigation of the electronic properties of two DLS phases, quaternary Cu 2 HgGeTe 4 and related ordered vacancy compound Hg 2 GeTe 4 , including thermodynamic stability, defect chemistry, and transport properties. To establish the thermodynamic link between the related but distinct phases, the stability region for both is visualized in chemical potential space. In spite of their similar structure and bonding, we show that the two materials exhibit reciprocal behaviors for dopability. Cu 2 HgGeTe 4 is degenerately p-type in all environments despite its wide stability region, due to the presence of low-energy acceptor defects V Cu and Cu Hg and is resistant to extrinsic n-type doping. Meanwhile Hg 2 GeTe 4 has a narrow stability region and intrinsic behavior due to the relatively high formation energy of native defects, but presents an opportunity for bi-polar doping. While these two compounds have similar structure, bonding, and chemical constituents, the reciprocal nature of their dopability emerges from significant differences in band edge positions. A Brouwer band diagram approach is utilized to visualize the role of native defects on carrier concentrations, dopability, and transport properties. Here this study elucidates the doping asymmetry between two solid-solution forming DLS phases Cu 2 HgGeTe 4 and Hg 2 GeTe 4 by revealing the defect chemistry of each compound, and suggests design strategies for defect engineering of DLS phases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

3D printed water-stable Cd-doped Cs 4 MnBi 2 Cl 12 /polylactic acid perovskite/polymer composites for high-flux X-ray scintillation

Stable and efficient X-ray scintillators are crucial for medical diagnostics, industrial, and defense applications. However, conventional scintillator technologies face a trade-off between stability, optimal performance, and sustainability. Herein, we introduce 3D-printed Cs 4 MnBi 2 Cl 12 (Pero1) and Cs 4 Cd 0.68 Mn 0.32 Bi 2 Cl 12 (Pero2) perovskite microcrystals embedded within a polylactic acid (PLA) polymer composite as X-ray scintillators, combining efficiency, stability, and sustainability. The orange luminescent perovskite powder phosphors exhibited poor water stability, which was successfully addressed through incorporation into PLA via filament extrusion and fused deposition modeling (FDM) 3D printing. The resulting composite films demonstrated remarkable water stability while maintaining uniform orange emission throughout the polymer matrix, as confirmed by 3D topography scanning and X-ray fluorescence mapping. Structural characterization revealed minimal chemical interaction between the perovskite and PLA matrix, with the composites retaining their crystalline properties. The PLA-Pero2 composite exhibited superior optical properties, with a photoluminescence quantum yield of 47%, nearly 17 times higher than that of PLA-Pero1 (2.8%), attributed to the effective suppression of non-radiative decay pathways through Cd 2+ doping. Under hard X-ray irradiation at synchrotron beamlines, both composites exhibited excellent radioluminescence, with emission peaks at 605 nm, a linear response across a wide X-ray flux range, and remarkable radiation stability, showing less than 3% intensity degradation after 600 seconds of continuous high-dose exposure. The PLA-Pero2 composite achieved a spatial resolution of 5 line pairs per millimeter and a contrast ratio of 0.255. These performance metrics, combined with the polymer's biodegradability and scalability through additive manufacturing, position PLA-based composites as a more sustainable alternative to conventional petroleum-based polymer scintillators for next-generation medical imaging, radiation monitoring, and industrial radiography applications.

3D Printing↗
DOE OSTI2025

Simulation of ultrafast transient absorption spectra of a perylene-based light harvesting antenna

Atomistic simulations of photo-induced responses in artificial light-harvesting molecular systems help to reveal the mechanisms of ultrafast intramolecular energy transfer between individual chromophores. These light-induced processes mimic the primary events occurring in natural photosynthesis. Modeling studies contribute to the design of more efficient molecular architectures enabling performance optimization for applications in light harvesting, energy conversion, and optoelectronics. Within this context, the direct comparison between simulated and experimental transient absorption pump–probe (TA-PP) spectra are especially valuable for validating theoretical approaches and deepening mechanistic understanding. Herein, we investigate the photoinduced dynamics of an antenna system composed of two naphthalene monoimides donor units covalently linked to a perylene derived acceptor. Following photoexcitation, the exciton rapidly self-traps on one of the donor units. Thereafter, efficient ultrafast energy transfer to the acceptor unit takes place via two possible pathways: either through transient exciton localization on the second donor unit or by direct transfer to the acceptor. The simulated TA-PP spectra clearly capture these distinct energy transfer pathways and enable a detailed comparison of their relative efficiencies. This highlights the system's potential for tunable exciton dynamics towards advancing light-harvesting and optoelectronic molecular materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Validation of Physics Models of Geant4 Versions 10.4.p03, 10.6.p02 and 10.7.p01 using Data from the CMS Experiment

CMS tuned its simulation program and chose a specific physics model of Geant4 by comparing the simulation results with dedicated test beam experiments. Test beam data provide measurements of energy response of the calorimeter as well as resolution for well identified charged hadrons over a large energy region. CMS continues to validate the physics models using the test beam data as well as collision data from the Large Hadron Collider. Isolated charged particles are measured simultaneously in the tracker as well as in the calorimeters. These events are selected using dedicated triggers and are used to measure the response in the calorimeter. Different versions of Geant4 (10.2.p02, 10.4.p03, 10.6.p02) have been used by CMS for its Monte Carlo production and a new version (10.7.p01) is now chosen for future productions. A suitable physics list (collection of physics models) is chosen by optimizing performance against accuracy. A detailed comparison between data and Geant4 predictions is presented in this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Towards High-Performance AI4NP Applications on Modern GPU Platforms

The evolution of modern heterogeneous accelerators, such as GPUs, has significantly advanced the landscape of artificial intelligence (AI). There is a notable surge to adopt AI within the nuclear physics domain (AI4NP). While most AI4NP studies focus on feasibility analysis, our attention is directed towards evaluating their performance on contemporary GPUs that integrate tensor cores. We first benchmark the throughput of hyperparameterized multi-layer perceptron (MLP) models. We then examine the performance of an AI4NP application: Hydra. We assess the performance gain and accuracy loss caused by the tensor cores for low-precision floating-point operations. Our experiments encompass the PyTorch and TensorFlow Keras frameworks on NVIDIA’s T4 and A100 GPUs. We explore the behavior of different GPU hardware platforms and AI software tools. This study can be a valuable resource for guiding the performance optimization of larger-scale deployments of AI4NP applications.

Mei, Xinxin↗
DOE OSTI2020

Enhancement of the ultraviolet photoluminescence of ZnO films: Coatings, annealing, and environmental exposure studies

To realize the many potential applications of ZnO films, it is vital to produce films with high optical quality that exhibit strong UV luminescence. By combining annealing at an optimal temperature followed by the deposition of a coating, one can achieve a significant enhancement of photoluminescence (PL). The effectiveness of the coating over time is a crucial point to be considered. Three types of coating materials were investigated: MgO, SiO 2 , and Al 2 O 3 . Due to its strong bond energy, MgO was found to be the most effective coating material for passivation of the surfaces of the ZnO films; SiO 2 was the second best. The UV-PL intensity of MgO coated ZnO was found to increase by a factor of 52 relative to an uncoated film. The effectiveness of the coatings exhibited a linear correlation with their bond energies and is discussed in terms of competing mechanisms to surface passivation such as the adsorption of OH-groups; these can act as surface traps and diminish the UV-PL intensity. Annealing at 900 °C prior to the deposition of the coating was found to be an important step in realizing the optimal performance of the coating due to the reduction of Zn interstitials accompanied by improved crystallinity. Exposure to the environment, up to 294 days, results in the degradation of the UV-PL of the MgO coated film; this effect was not observed for the film coated with SiO 2 . This effect is discussed in terms of the strong reactivity of MgO with environmental contaminants from the OH-groups.

36 MATERIALS SCIENCE↗
DOE OSTI2024

When in-memory computing meets spiking neural networks—A perspective on device-circuit-system-and-algorithm co-design

This review explores the intersection of bio-plausible artificial intelligence in the form of spiking neural networks (SNNs) with the analog in-memory computing (IMC) domain, highlighting their collective potential for low-power edge computing environments. Through detailed investigation at the device, circuit, and system levels, we highlight the pivotal synergies between SNNs and IMC architectures. Additionally, we emphasize the critical need for comprehensive system-level analyses, considering the inter-dependencies among algorithms, devices, circuit, and system parameters, crucial for optimal performance. An in-depth analysis leads to the identification of key system-level bottlenecks arising from device limitations, which can be addressed using SNN-specific algorithm–hardware co-design techniques. This review underscores the imperative for holistic device to system design-space co-exploration, highlighting the critical aspects of hardware and algorithm research endeavors for low-power neuromorphic solutions.

Physics↗
DOE OSTI2024

Dual-phase superconductivity in high-pressure high-temperature synthesized TaNbZrHfTi

We report on a novel TaNbZrHfTi-based high entropy alloy (HEA) which demonstrates distinctive dual-phase superconductivity. The HEA was synthesized under high pressures and high temperatures starting from a ball milled mixture of elemental metals in a large-volume Paris–Edinburgh cell with P ≈ 6 GPa and T = 2300 K. The synthesized HEA is a phase mixture of BCC (NbTa)0.45(ZrHfTi)0.55 with Tc1 = 6 K and FCC (NbTa)0.04(ZrHfTi)0.96 with Tc2 = 3.75 K. The measured magnetic field parameters for the HEA are lower critical field, Hc1(0) = 31 mT, and a relatively high upper critical field, Hc2(0) = 4.92 T. This dual-phase system is further characterized by the presence of a second magnetization peak, or the fishtail effect, observed in the virgin magnetization curves. This phenomenon, which does not distort the field-dependent magnetization hysteresis loops, suggests intricate pinning mechanisms that could be potentially tuned for optimized performance. The manifestation of these unique features in HEA superconductivity reinforces phase-dependent superconductivity and opens new avenues in the exploration of novel superconducting materials.

Materials Science↗
DOE OSTI2024

The long road to ignition: An eyewitness account

This paper reviews the many twists and turns in the long journey that culminated in ignition in late 2022 using the laser heated indirect-drive approach to imploding DT filled targets at the National Ignition Facility (NIF), located at the Lawrence Livermore National Laboratory (LLNL). We describe the early origins of the Laser Program at LLNL and key developments such as the paradigm shifting birth of high energy density physics (HEDP) studies with lasers, changes in choice of laser wavelength, and the development of key diagnostics and computer codes. Fulfilling the requirements of the multi-faceted Nova Technical Contract was a necessary condition for the approval of the NIF, but more importantly, the end of the Cold War and the cessation of nuclear testing were key catalysts in that approval, along with the ready-and-waiting field of HEDP. The inherent flexibility of the field of laser driven inertial confinement fusion played a fundamental role in achieving success at the NIF. We describe how the ultimately successful ignition target design evolved from the original “point design” target, through the lessons of experiment. All key aspects of that original design changed: The capsule's materials and size were changed; the hohlraum's materials, size, laser entrance hole size, and gas fills were also all changed, as were the laser pulse shapes that go along with all those changes. The philosophy to globally optimize performance for stability (by raising the adiabat and thus lowering the implosion convergence) was also key, as was progress in target fabrication, and in increasing NIF's energy output. The persistence of the research staff and the steadfast backing of our supporters were also necessary elements in this success. We gratefully acknowledge seven decades of researcher endeavors and four decades of the dedicated efforts of many hundreds of personnel across the globe who have participated in NIF construction, operation, target fabrication, diagnostic, and theoretical advances that have culminated in ignition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Advanced flip-coil system for magnetic field integral measurements of insertion devices

A novel flip-coil measurement system has been developed for the National Synchrotron Light Source II (NSLS-II) at Brookhaven National Laboratory. This paper describes the design, implementation, and commissioning of the new measurement bench, highlighting its key features, including improved mechanical stability, advanced data acquisition, and enhanced reproducibility. The system enables precise characterization of field integrals and multipole components, ensuring the optimal performance of Insertion Devices (IDs) before installation in the NSLS-II storage ring. The flip-coil system incorporates an innovative approach to minimize mechanical and electrical errors, which significantly improves the reproducibility of measurements. In addition, the system features a state-of-the-art data acquisition system that enables real-time monitoring and analysis, further enhancing the efficiency and accuracy of the measurement process. Furthermore, preliminary tests have demonstrated that the new system meets the stringent requirements for magnetic field characterization of advanced insertion devices, making it an essential tool for future ID commissioning and quality assurance at NSLS-II.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Wavelet flow for extragalactic foreground simulations

Extragalactic foregrounds in cosmic microwave background (CMB) observations are both a source of cosmological and astrophysical information and a nuisance to the CMB. Effective field-level modeling that captures their non-Gaussian statistical distributions is increasingly important for optimal information extraction, particularly given the low-noise observations from current and upcoming experiments. Here, we explore the use of Wavelet Flow (WF) models to tackle the novel task of modeling the field-level probability distributions of multi-component CMB secondaries and foregrounds. Specifically, we jointly train correlated CMB lensing convergence (κ) and cosmic infrared background (CIB) maps with a WF model and obtain a network that statistically recovers the input to high accuracy — the trained network generates samples of κ and CIB fields whose average power spectra are within a few percent of the inputs across all scales, and whose Minkowski functionals are similarly accurate compared to the inputs. Leveraging the multiscale architecture of these models, we fine-tune both the model parameters and the priors at each scale independently, optimizing performance across different resolutions. These results demonstrate that WF models can accurately simulate correlated components of CMB secondaries, supporting improved analysis of cosmological data. Our code and trained models can be found on this GitHub repo.

cosmological simulations↗
DOE OSTI2025

Integrated modeling of RF-induced tungsten erosion at ICRH antenna structures in the WEST tokamak *

This paper introduces STRIPE (Simulated Transport of RF Impurity Production and Emission), an advanced modeling framework developed to analyze material erosion and the global transport of eroded impurities originating from radio-frequency (RF) antenna structures in magnetic confinement fusion devices. STRIPE integrates multiple physics modules: SolEdge3x for scrape-off-layer plasma profiles, COMSOL for 3D RF rectified sheath potentials, RustBCA for erosion yields and surface interactions, and global impurity transport for 3D ion energy-angle distributions and impurity transport. The framework is applied to an ion cyclotron RF-heated L-mode discharge (#57877) in the WEST tokamak, where it predicts a thirty-fold increase in gross tungsten erosion at antenna limiters during the transition from ohmic to ICRH operation. Additionally, under ICRH conditions, a tenfold enhancement in erosion is observed when comparing RF sheath effects to purely thermal sheath conditions. High-charge-state oxygen ions ($\mathrm{O}$ 6+ and above) are identified as the dominant contributors to tungsten sputtering. To validate the model, a synthetic diagnostic tool based on inverse photon efficiency (S/XB coefficients) from the ColRadPy collisional-radiative model enables direct comparison with spectroscopic measurements. Model predictions using a plasma composition of 1% oxygen and 99% deuterium show good agreement with observed W − I (400.9 nm) emission for discharge #57877, supporting the accuracy of the STRIPE framework. This study focuses specifically on gross erosion calculations to demonstrate STRIPE’s capabilities. Future extensions of this work will incorporate net erosion, re-deposition, self-sputtering effects, and whole-device modeling of sputtered tungsten impurity transport. STRIPE is also being applied to other RF-heated linear and toroidal devices, offering valuable insights for antenna design, impurity control, and performance optimization in next-generation fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Characterization and QC practice of 16-channel ADC ASIC at cryogenic temperature for Liquid Argon TPC front-end readout electronics system in DUNE experiment

ColdADC is a low-noise 16-channel analog-to-digital converter ASIC designed for cold readout electronics of Liquid Argon Time Projection Chambers (LArTPCs) in the Deep Underground Neutrino Experiment (DUNE). ColdADC was specifically designed for operation at cryogenic temperatures (77 K–89 K). Cold electronics is considered to be an enabling technology for liquid argon detectors in neutrino experiments. The main function of the chip is to digitize signals from the 16-channel charge-sensitive amplifier designed at BNL (LArASIC) and send digitized signals to the data aggregator and serializer chip (COLDATA). ColdADC operates with a resolution of 12 bits and a sampling rate of 2 MS/s per channel. A complete characterization of prototype chips was conducted at cryogenic temperature, involving power consumption, noise and linearity performance. In the first DUNE Far-Detector module, 384000 data channels will be read out, corresponding to 24000 ColdADC chips. Therefore, systematic testing of ColdADC chips at cryogenic temperature is vital for the quality and reliability of DUNE Single-Phase modules. We have developed a Quality Control (QC) test stand that includes ColdADC evaluation and characterization at cryogenic temperature. The QC procedure was applied to a first batch of 33 chips, corresponding to 528 data channels. The obtained results meet all the required DUNE specifications for ColdADC. Moreover, the testing outcome allowed us to identify possibilities of performance optimization that are currently being addressed in the design of the next version of the chip. The Quality Control procedure is proved to be successful and will be a reference design for future large-batch production testing of final ColdADC ASICs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

On the use of dielectric elements in axion searches with microwave resonant cavities

This study explores the primary effects of dielectric materials in a resonant cavity-based search for axion dark matter. While dielectrics prove beneficial in numerous cases, their incorporation may lead to less-than-optimal performance, especially for the lowest TM mode. Additionally, the stronger confinement of the electric field inside the dielectrics can exacerbate mode mixings, in particular for higher-order modes. Case studies have been carried out using a combination of analytical solutions and numerical simulations. The findings indicate dielectric cavities employing the TM 010 mode experience a significant reduction in sensitivity when compared to a similar search conducted in a cavity at equivalent frequency using no dielectrics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Generalizing to new geometries with Geometry-Aware Autoregressive Models (GAAMs) for fast calorimeter simulation

Generation of simulated detector response to collision products is crucial to data analysis in particle physics, but computationally very expensive. One subdetector, the calorimeter, dominates the computational time due to the high granularity of its cells and complexity of the interactions. Generative models can provide more rapid sample production, but currently require significant effort to optimize performance for specific detector geometries, often requiring many models to describe the varying cell sizes and arrangements, without the ability to generalize to other geometries. Here, we develop a geometry-aware autoregressive model, which learns how the calorimeter response varies with geometry, and is capable of generating simulated responses to unseen geometries without additional training. The geometry-aware model outperforms a baseline unaware model by over 50% in several metrics such as the Wasserstein distance between the generated and the true distributions of key quantities which summarize the simulated response. A single geometry-aware model could replace the hundreds of generative models currently designed for calorimeter simulation by physicists analyzing data collected at the Large Hadron Collider. This proof-of-concept study motivates the design of a foundational model that will be a crucial tool for the study of future detectors, dramatically reducing the large upfront investment usually needed to develop generative calorimeter models.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Iso-cost-performance of thermal energy storage

As thermal energy storage (TES) systems gain increasing recognition as next-generation energy storage solutions, evaluating their techno-economic performance is crucial. This perspective analyzes the cost-performance of latent heat-based TES systems and introduces the concept of iso-cost-performance—maintaining a constant cost per unit energy ($\$$/kWh) despite material degradation. Using an empirical degradation model, we show that after 1200 thermal cycles, the thermal conductivity and volumetric energy density of a paraffin-based phase change material (PCM) decreased by 36.0% and 26.1%, respectively, resulting in a 31.2% reduction in the figure of merit (FOM) and, consequently, the system cost-performance. However, by introducing thermally conductive additives to enhance effective thermal conductivity, the TES system can recover its initial FOM, achieving iso-cost-performance operation. This framework quantitatively demonstrates how degradation-mitigation strategies—such as improving thermal conductivity—can offset material degradations and maintain long-term cost-effectiveness. Beyond PCM-based TES, the proposed FOM-based approach provides a generalized pathway for cost-performance optimization across various TES technologies.

25 ENERGY STORAGE↗