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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Human Factors Considerations for Automating Microreactors

The U.S. Nuclear Regulatory Commission (NRC) has interacted with vendors pursuing the commercialization of microreactors ( <10 MW th ). It is envisioned that microreactors could be assembled and fueled in a factory and shipped to a site. Many of the sites are expected to be remote locations requiring off-grid power or in some cases military bases. However, before this new class of nuclear reactor can be fully developed and implemented by designers, an effort must be made to explore the technical issues and provide reasonable assurance to the public regarding health and safety impacts centered on various technical issues. Prior works have examined many of these issues. One issue not yet fully explored is the possible change in role of the operations and support personnel. Due to the passive safety features of microreactors and their low level of nuclear material, the microreactor facilities may automate more functions and rely on inherent safety features more than its predecessor nuclear power plants. In some instances, human operators may not be located onsite and may instead be operating or monitoring the facility from a remote location. Some designs also call for operators to supervise and control multiple microreactors from the control room. This report explores the issues around reduced staffing of microreactors, highlights the historical safety functions associated with human operators, assesses current licensing requirements for appropriateness to varying levels of personnel support, and describes a recommended regulatory approach for reviewing the impact of reduced staff to the operation of microreactors. The report evaluates these issues through an extensive literature survey and Subject Matter Expert interviews. The literature covers research topics related to Human Factors Engineering as well as regulatory guidance given by the Nuclear Regulatory Commission.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Intrinsic glassy-metallic transport in an amorphous coordination polymer

Conducting organic materials, such as doped organic polymers, molecular conductors and emerging coordination polymers4, underpin technologies ranging from displays to flexible electronics. Realizing high electrical conductivity in traditionally insulating organic materials necessitates tuning their electronic structure through chemical doping6. Furthermore, even organic materials that are intrinsically conductive, such as single-component molecular conductors, require crystallinity for metallic behavior. However, conducting polymers are often amorphous to aid durability and processability. Using molecular design to produce high conductivity in undoped amorphous materials would enable tunable and robust conductivity in many applications, but there are no intrinsically conducting organic materials that maintain high conductivity when disordered. Here we report an amorphous coordination polymer, Ni tetrathiafulvalene tetrathiolate, which displays markedly high electronic conductivity (up to 1,200 S cm –1 ) and intrinsic glassy-metallic behavior. Theory shows that these properties are enabled by molecular overlap that is robust to structural perturbations. This unusual set of features results in high conductivity that is stable to humid air for weeks, pH 0–14 and temperatures up to 140 °C. Furthermore, these findings demonstrate that molecular design can enable metallic conductivity even in heavily disordered materials, raising fundamental questions about how metallic transport can exist without periodic structure and indicating exciting new applications for these materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A comparative study of Bi, Sb, and BiSb for electrochemical nitrogen reduction leading to a new catalyst design strategy

Recent studies identified Bi as one of the most promising non-noble metal elements that can promote the electrochemical N 2 reduction reaction (ENRR) to produce NH 3 . The electronic features that make Bi a promising ENRR catalyst may also be owned by Sb that belongs to the same group as Bi. Thus, the ENRR properties of Bi, Sb, and a BiSb alloy were investigated comparatively to identify common characteristics that facilitate the ENRR. These catalysts were prepared as uniform coating layers on high surface area carbon felt electrodes, which could serve as both regular electrodes and pseudo-gas diffusion electrodes. The experimental results demonstrated that while Bi and Sb show comparable ENRR performances, the formation of a BiSb alloy distinctively increases the faradic efficiency for NH 3 production. Additionally, the X-ray photoelectron spectroscopy results revealed that Bi in BiSb possesses a partial positive charge while Sb in BiSb possesses a partial negative charge, which can impact the way the catalyst surface interacts with the reactants and reaction intermediates of the ENRR and hydrogen evolution reaction (HER), the major competing reaction with the ENRR. Computational investigations including the Bader charge analysis and Gibbs free energy calculations for the elemental steps of the ENRR and HER provided an explanation of how the formation of a BiSb alloy can change the selectivity for the ENRR. The combined experimental and theoretical results and discussion contained in this study lead to a new strategy for designing efficient metal catalysts for the ENRR. Additionally, this study investigated how the use of gas phase and dissolved N 2 affected the ENRR performances of the Bi, Sb, and BiSb catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ce IV 70 oxosulfate rings, frameworks, supramolecular assembly and redox activity

M IV molecular oxo-clusters (M=Zr, Hf, Ce, Th, U, Np, Pu) are prolific in bottoms-up material design, catalysis, and elucidating reaction pathways in nature and in synthesis. Here we introduce Ce 70 , a wheel-shaped oxo-cluster, [Ce IV 70 -(OH) 36 (O) 64 (SO 4 ) 60 (H 2 O) 10 ] 4- . Ce 70 crystallizes into intricate high pore volume frameworks with divalent transition metals and Ce-monomer linkers. Eight crystal-structures feature four framework types in which the Ce 70 -rings are linked as propellers, in offset-stacks, in a tartan pattern, and as isolated rings. In this work, small-angle X-ray scattering of Ce 70 dissolved in butylamine, with and without added cations (Ce IV , alkaline earths, Mn II ), shows the metals‘ differentiating roles in ring linking, leading to supramolecular assemblies. The large acidic pores and abundant terminal sulfates provide ion-exchange behavior, demonstrated with U IV and Nd III . Frameworks featuring Ce III/IV -monomer linkers demonstrate both oxidation and reduction. Furthermore, this study opens the door to mixed-metal, highly porous framework catalysts, and new clusters for metal-organic framework design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

EVI-EnSitePy (Electric Vehicle Infrastructure – Energy Estimation and Site Optimization Tool in Python) [EVI-X Modeling Suite] [SWR-25-07]

EVI-EnSitePy is a comprehensive agent-based tool designed for the analysis and design of high-power charging sites, encompassing a wide array of site agents including Electric Vehicles (EVs), chargers, energy storage units (ESS), renewable energy resources (DER), and loads. This versatile tool offers diverse functionalities and a modular modeling approach, allowing detailed configuration of agents based on power ratings, port numbers, energy capacities, demand requirements, charger interfaces, and flexibility to customize the tool for project specific goals. By simulating agent interactions and employing various metrics, EVI-EnSitePy enables the assessment of site performance, exploration of energy management systems (EMS), and implementation of innovative EV charging policies. Utilizing EV charge schedules and arrival states, the tool performs thorough charging site simulations, with outputs consisting of agent and site-level power profiles and statistical metrics. Employing a tree graph structure, EVI-EnSitePy supports nested site structures and power distribution modeling. The tool's ability to generate charging schedules deterministically or via stochastic analysis further enhances its versatility. Through its features and capabilities, EVI-EnSitePy offers a powerful platform for informed decision-making in the realm of high-power charging site design and operation.

Jackson, Derek [National Renewable Energy Laborato↗
DOE OSTI2026

PVDeg: Enhancing Usability and AI-Driven Multi-Mechanism Degradation Modeling

PVDeg version 0.7.0, released in December 2025, introduced major enhancements to improve usability and performance. This update reorganized tutorials and tool notebooks to create a more intuitive experience, enabling users to easily follow and adapt workflows for their specific analyses. In addition to structural improvements, both the notebooks and core logic underwent significant optimization for efficiency, robustness, and style. These refinements were supported by new testing frameworks built on nbval and pytest, adherence to PEP8 standards, and extensive code refactoring, which collectively simplify onboarding for new developers. Looking ahead, version 0.8.0 will deliver advanced AI-driven capabilities. The primary focus is to further develop and automate the degradation workflow, designed to analyze PV module degradation across diverse locations and system configurations. By integrating large language models (LLMs) to scan literature and compile a comprehensive database of materials and degradation rates, this feature will enable modeling of multiple materials and mechanisms within a single, streamlined workflow. Users will be able to evaluate degradation impacts on different system architectures under varying environmental conditions, facilitating informed decisions on bill-of-materials optimization for specific deployment scenarios. These advancements position PVDeg as a powerful, user-friendly tool for accelerating PV reliability research and system design.

14 SOLAR ENERGY↗
DOE OSTI2024

Steric and Electronic Influence of Excited-State Decay in Cu(I) MLCT Chromophores

For the past eleven years, a dedicated effort in our research group focused on fundamentally advancing the photophysical properties of cuprous bis-phenanthroline-based metal-to-ligand charge transfer (MLCT) excited states. We rationalized that by gaining control over the numerous factors limiting the more widespread use of Cu I MLCT photosensitizers, they would be readily adopted in numerous light-activated applications given the earth-abundance of copper and the extensive library of 1,10-phenanthrolines developed over the last century. Significant progress has been achieved by recognizing valuable structure-property concepts developed by other researchers in tandem with detailed ultrafast and conventional time-scale investigations, in-silico-inspired molecular designs to predict spectroscopic properties, and applying novel synthetic methodologies. Ultimately, we achieved a plateau in exerting cooperative steric influence to control Cu I MLCT excited state decay. This led to combining sterics with π-conjugation and/or inductive electronic effects to further exert control over molecular photophysical properties. The lessons gleaned from our studies of homoleptic complexes were recently extended to heteroleptic bis(phenanthrolines) featuring enhanced visible light absorption properties and long-lived room-temperature photoluminescence. Furthermore, this Account navigates the reader through our intellectual journey of decision-making, molecular and experimental design, and data interpretation in parallel with appropriate background information related to the quantitative characterization of molecular photophysics using Cu I MLCT chromophores as prototypical examples.

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

Across the Board: Sheng Dai on Catalyst Design by Entropic Factors

In this series of articles, the board members of ChemSusChem discuss recent research articles that they consider of exceptional quality and importance for sustainability. This entry features Dr. S. Dai, who discusses high-entropy materials (HEMs) as new materials in catalysis. In this viewpoint, two types of HEMs (alloy and non-alloy HEMs), their synthesis, and their application in various catalytic reactions are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Defects‐Induced In‐Plane Heterophase in Cobalt Oxide Nanosheets for Oxygen Evolution Reaction

Abstract Cobalt oxides as efficient oxygen evolution reaction (OER) electrocatalysts have received much attention because of their rich reserves and cheap cost. There are two common cobalt oxides, Co 3 O 4 (spinel phase, stable but poor intrinsic activity) and CoO (rocksalt phase, active but easily be oxidatized). Constructing Co 3 O 4 /CoO heterophase can inherit both characteristic features of each component and form a heterophase interface facilitating charge transfer, which is believed to be an effective strategy in designing excellent electrocatalysts. Herein, an atomic arrangement engineering strategy is applied to improve electrocatalytic activity of Co 3 O 4 for the OER. With the presence of oxygen vacancies, cobalt atoms at tetrahedral sites in Co 3 O 4 can more easily diffuse into interstitial octahedral sites to form CoO phase structure as revealed by periodic density functional theory computations. The Co 3 O 4 /CoO spinel/rocksalt heterophase can be in situ fabricated at the atomic scale in plane. The overpotential to reach 10 mA cm −2 of Co 3 O 4 /CoO is 1.532 V, which is 92 mV smaller than that of Co 3 O 4 . Theoretical calculations confirm that the excellent electrochemical activity is corresponding to a decline in average p ‐state energy of adsorbed‐O on the Co 3 O 4 /CoO heterophase interface. The reaction Gibbs energy barrier has been significantly decreased with the construction of the heterophase interface.

Liu, Zhijuan↗
DOE OSTI2024

Jet rotational metrics

Abstract Embedding symmetries in the architectures of deep neural networks can improve classification and network convergence in the context of jet substructure. These results hint at the existence of symmetries in jet energy depositions, such as rotational symmetry, arising from the physical features of the underlying processes. We introduce new jet observables, Jet Rotational Metrics (JRMs), which provide insights into the substructure of jets by comparing them to jets with perfect discrete rotational symmetry. We show that JRMs are formidable jet features, achieving good classification scores when used as inputs to deep neural networks. We also show that when used in combination with other jet observables, like N-subjettiness and EFPs, our features increase classification performance. The results suggest that JRMs may capture information not efficiently captured by the other observables, motivating the design of future jet observables for learning the underlying symmetries in the physical processes.

Physics↗
DOE OSTI2021

Experimental Investigation of Elastodynamic Nonlinear Response of Dry Intact, Fractured and Saturated Rock

Nonlinear elastodynamic response of fractured rocks carries crucial information on fracture features that can be exploited to forecast flow properties, friction constitutive behavior and poromechanical response. Well-controlled laboratory experiments are designed to measure the nonlinear elastodynamic response of Westerly granite in three states: dry intact, dry fractured and saturated fractured. We study the effect of fracturing and saturation in modifying the elastodynamic response of the rock. Each sample is tested at a normal stress level of 15 MPa. We measure the elastodynamic response of an intact L-shaped sample of Westerly Granite subjected to normal stress oscillations of prescribed amplitudes (0.2–1 MPa) and frequencies (0.1, 1, 10 Hz). Ultrasonic waves transmitted across the sample are used to monitor the evolution of wave velocity before, during and after dynamic stressing. Furthermore, the nonlinearity of the elastodynamic response is measured in terms of: (1) the offset in normalized wave velocity; (2) the amplitude of wave velocity fluctuation during the oscillations; and (3) recovery rate of the wave velocity post-oscillation. We observe that the three nonlinearity parameters show a similar trend. Irrespective of the parameter, the nonlinearity measures higher for sample in dry-intact condition than that for dry-fractured and the saturated-fractured sample exhibits smaller nonlinearity than the dry-fractured sample. As expected, the saturated sample exhibits less nonlinearity than the dry intact and fractured samples due to the presence of interstitial fluid and the resulting increased interface stiffness. Conversely, the dry intact rock shows a higher nonlinearity than the dry fractured. We use numerical simulations to show that the presence of fracture significantly alters the strain distribution across the bulk of the sample and only the contacting asperities are highly strained, thus resulting in a decrease in the measured elastodynamic nonlinearity.

58 GEOSCIENCES↗
DOE OSTI2024

Convergence of variational Monte Carlo simulation and scale-invariant pre-training

We provide theoretical convergence bounds for the variational Monte Carlo (VMC) method as applied to optimize neural network wave functions for the electronic structure problem. Here, we study both the energy minimization phase and the supervised pre-training phase that is commonly used prior to energy minimization. For the energy minimization phase, the standard algorithm is scale-invariant by design, and we provide a proof of convergence for this algorithm without modifications. The pre-training stage typically does not feature such scale-invariance. We propose using a scale-invariant loss for the pretraining phase and demonstrate empirically that it leads to faster pre-training.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Reversible dual anionic-redox chemistry in NaCrSSe with fast charging capability

Utilizing the anionic redox reaction opens new approaches for the development of new cathode materials with extra capacities. Although, it suffers from several obstacles such as voltage hysteresis and sluggish kinetics. In this paper, a new layered chalcogenide-based on dual anionic-redox reaction is reported. The newly designed layered NaCrSSe exhibits the capacity of almost all Na + intercalation/deintercalation (137 mAh/g -1 at 50 mA/g), and a unique charge/discharge feature with a small polarization of 0.15 V and high energy efficiency of ~92% in initial cycles. Furthermore, a superior high-rate charge capacity of 115.5mAh/g -1 (83.7% retention) was achieved at 27.8 C (4000 mA/g -1 ). Systematic characterization studies on structure evolution and DFT calculation show the charge compensation of S and Se anions during cycling. Overall, these results will enrich the anion redox chemistry and provide valuable information for developing new anion-redox based cathode materials with high capacity and fast kinetics.

25 ENERGY STORAGE↗
DOE OSTI2020

Synthesis of imidazolium-mediated Poly(benzoxazole) Ionene and composites with ionic liquids as advanced gas separation membranes

We report thermally rearranged (TR) polymers and ionic polymers are two material classes which have been employed in leading gas separation membranes. This work introduces a novel approach of combining the benzoxazole functionality associated with TR polymers with tailorable cationic groups, yielding a new type of imidazolium-mediated poly(benzoxazole) ionene polymer, “Im-PBO-Ionene” with the aim of enhanced CO 2 separation performance. The structural changes exhibited from the Coulombic interactions between the ionene backbone and the “free” ionic liquid (IL) resulted in enhanced gas separation performance, shown in fundamental characterizations, observed through increased diffusivities and more notably, retained high selectivities and 3x or 5x respective increases in CO 2 permeability upon the addition of 1 or 2 equivalents of IL per polymer repeat unit. These new high-performance ionenes demonstrate the versatility of ionene design and potential of the ionene + IL material platform for gas separation membranes with versatile incorporation of sophisticated functional and structural features.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Self-Assembled BaTiO 3 –Au x Ag 1– x Low-Loss Hybrid Plasmonic Metamaterials with an Ordered “Nano-Domino-like” Microstructure

Metallic plasmonic hybrid nanostructures have attracted enormous research interest due to the combined physical properties coming from different material components and the broad range of applications in nanophotonic and electronic devices. However, the high loss and narrow range of property tunability of the metallic hybrid materials have limited their practical applications. In this study, a metallic alloy-based self-assembled plasmonic hybrid nanostructure, i.e., a BaTiO 3 –Au x Ag 1– x (BTO) vertically aligned nanocomposite, has been integrated by a templated growth method for low-loss plasmonic systems. Comprehensive microstructural characterizations including high-resolution scanning transmission electron microscopy (HRSTEM), energy-dispersive X-ray spectroscopy (EDS), and three-dimensional (3D) electron tomography demonstrate the formation of an ordered “nano-domino-like” morphology with Au 0.4 Ag 0.6 nanopillars as cylindrical cores and BTO as square shells. By comparing with the BTO–Au hybrid thin film, the BTO–Au 0.4 Ag 0.6 alloyed film exhibits much broader plasmon resonance, hyperbolic dispersion, low-loss, and thermally robust features in the UV–vis–NIR wavelength region. This study provides a feasible platform for a complex alloyed plasmonic hybrid material design with low-loss and highly tunable optical properties toward all-optical integrated devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Luminescent MOFs (LMOFs): recent advancement towards a greener WLED technology

The replacement of traditional incandescent, halogen and fluorescent lamps by white light emitting diodes (WLEDs) is expected to reduce the global electricity consumption by one-third by 2030, according to the US Department of Energy. The current WLED technology uses rare-earth element (REE) based phosphor materials, which, not only is cost-intensive but also constitutes an environmental concern. Hence, researchers are in a quest for a new-generation of opto-electronic materials that can replace the conventional phosphors in WLEDs and thus aim towards a cleaner and more energy efficient lighting technology for the future. Luminescent metal–organic frameworks (LMOFs) have recently emerged as a new sub-class of MOFs which have demonstrated enormous potential for applications in sensing, imaging, optoelectronics and in solid-state lighting (SSL) technology. LMOFs could be game changers as lighting phosphors due to advantages such as high luminescence quantum yield, tunable excitation and emission which can be achieved by rational design and optimization of metal centers, linkers, and the guest molecules, facile fabrication into devices, and structural robustness. These clear advantageous features of LMOFs make them score over other contemporary materials, and enable them to be futuristic phosphor materials for WLED technology. Here, in this feature article, we will provide an overview of the most recent developments of LMOF-based phosphor materials for SSL with a special focus on WLED technology. The emphasis will be centered around REE-free LMOFs, as the aim is to direct the attention of the readers towards a more viable and greener lighting technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Accelerating Binarized Neural Networks via Bit-Tensor-Cores in Turing GPUs

Despite foreseeing tremendous speedups over conventional deep neural networks, the performance advantage of binarized neural networks (BNNs) has merely been showcased on general-purpose processors such as CPUs and GPUs. In fact, due to being unable to leverage bit-level-parallelism with a word-based architecture, GPUs have been criticized for extremely low utilization (1%) when executing BNNs. Consequently, the latest tensorcores in NVIDIA Turing GPUs start to experimentally support bit computation. In this work, we look into this brand new bit computation capability and characterize its unique features. We show that the stride of memory access can significantly affect performance delivery and a data-format co-design is highly desired to support the tensorcores for achieving superior performance than existing software solutions without tensorcores. We realize the tensorcore-accelerated BNN design, particularly the major functions for fully-connect and convolution layers — bit matrix multiplication and bit convolution. Evaluations on two NVIDIA Turing GPUs show that, with ResNet-18, our BTC-BNN design can process ImageNet at a rate of 5.6K images per second, 77% faster than state-of-the-art. Our BNN approach is released on https://github.com/pnnl/TCBNN.

Li, Ang↗