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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Side-chain ionization enables ultrafast intramolecular singlet fission in the azaquinodimethane skeleton

Singlet fission (SF) could significantly alleviate thermalization losses of high-energy photons, thus holding great potential for improving the power conversion efficiency of solar cells. Conventional SF materials require an intricate control of molecular packing motifs in the solid state to achieve efficient multiexciton generation. Small molecule intramolecular singlet fission (iSF) materials have emerged as promising alternatives and show great potential for practical device applications. However, the scope of such iSF materials remains rather limited, necessitating innovative molecular design strategies. Herein, we present how a side-chain ionization strategy leads to an iSF chromophore based on the azaquinodimethane (AQM) ring system. Systematic theoretical and spectroscopic analyses reveal that the direct attachment of electron-withdrawing ionic groups to the conjugated AQM core renders the originally fluorescent AQM nonemissive, leading to ionic AQM (iAQM) derivatives capable of ultrafast iSF to populate triplet-like species. Further fine-tuning of the iAQM skeleton imparts subtle intermolecular interactions that are indispensable for the efficient separation of triplet pairs following iSF in the aggregated state. Our findings offer unprecedented insights into molecular design and triplet exciton dynamics, laying the foundation for the discovery of rare molecular iSF materials.

Wu, Zixiang↗
DOE OSTI2026

Improved nylon polymerization using amide diads

Nylons, a major class of synthetic polyamides, are widely used due to their excellent mechanical strength, thermal stability, and chemical resistance. Conventional nylon production relies on the polymerization of lactams or stoichiometric nylon salts. However, applying these approaches to unconventional precursors such as bio-derived glutaric acid produces polymers with low molecular weight and limited applications. To address these challenges, we demonstrated that chemically-synthesized nylon diads enable the production of higher-molecular-weight polyamides compared with traditional salts. We then identified a biosynthetic approach using amide synthetases to convert unprotected bifunctional substrates into nylon-relevant diads. Using a cofactor regeneration system, enzymatic diad synthesis was scaled to produce sufficient material for laboratory-scale characterization and solid-state polymerization. Amide synthetases demonstrated broad substrate scope, catalyzing the regioselective assembly of diverse nylon-relevant diacids, diamines, and ω-amino acids. This strategy offers a novel route to synthesize challenging nylon monomers and advances production of bioderived nylons.

Qian, Liangyu [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2025

Using nuclear observations to improve climate research and GHG emission estimates – the NuClim project

Project NuClim (Nuclear observations to improve Climate research and GHG emission estimates) aims to use high-quality measurements of atmospheric radon activity concentration and ambient radioactivity to advance climate science and improve radiation protection and nuclear surveillance capabilities. It is supported by new metrological capabilities developed in the EMPIR project 19ENV01 traceRadon. This work reviews the scientific objectives of project NuClim in terms of both climate science and radiological protection, and provides an overview of the NuClim field campaign and the various nuclear measurements being implemented within the scope of the project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The physical chemistry of solar fuels catalysis

The demonstration of effective light-driven electrochemical water splitting at the surface of a TiO 2 electrode in the seminal 1972 Honda–Fujishima publication spurred global research efforts to understand this effect and design advanced systems for solar H 2 generation from water as a carbon-free and sustainable fuel. In the 50+ years since that discovery, research investigating approaches toward the catalytic generation of the so-called “solar fuels,” i.e., not only H 2 from water but also CO 2 reduction products and NH 3 from N 2 , has expanded dramatically in scope and scale. The development of new experimental and computational methods and construction and commissioning of large-scale facilities have paved the way for important insights into the machinery of natural photosynthesis, leading to a greater understanding of the complexity of light-to-chemical energy conversion with an exquisite temporal and spatial resolution. Finally, these studies have provided the foundation for biologically inspired molecular and hybrid designs with the goal to promote the photochemical steps critical to solar fuels generation while avoiding unproductive or unnecessary pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Anisotropic interactions for continuum modeling of protein–membrane systems

In this work, a model for anisotropic interactions between proteins and cellular membranes is proposed for large-scale continuum simulations. The framework of the model is based on dynamic density functional theory, which provides a formalism to describe the lipid densities within the membrane as continuum fields while still maintaining the fidelity of the underlying molecular interactions. Within this framework, we extend recent results to include the anisotropic effects of protein–lipid interactions. As applications, we consider two membrane proteins of biological interest: a RAS–RAF complex tethered to the membrane and a membrane embedded G protein-coupled receptor. A strong qualitative and quantitative agreement is found between the numerical results and the corresponding molecular dynamics simulations. Combining the scope of continuum level simulations with the details from molecular level particle simulations enables research into protein–membrane behaviors at a more biologically relevant scale, which crucially can also be accessed via experiment.

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

Repartitioning the Hamiltonian in many-body second-order Brillouin–Wigner perturbation theory: Uncovering new size-consistent models

Second-order Møller-Plesset perturbation theory is well-known as a computationally inexpensive approach to the electron correlation problem that is size-consistent with a size-consistent reference but fails to be regular. On the other hand, the less well-known many-body version of Brillouin-Wigner perturbation theory has the reverse properties: it is regular but fails to be size-consistent when used with the standard MP partitioning. Consequently, its widespread use remains limited. In this work, we analyze the ways in which it is possible to use alternative non-MP partitions of the Hamiltonian to yield variants of BW2 that are size-consistent as well as regular. We show that there is a vast space of such BW2 theories and also show that it is possible to define a repartitioned BW2 theory from the ground state density alone, which regenerates the exact correlation energy. We also provide a general recipe for deriving regular, size-consistent, and size-extensive partitions from physically meaningful components, and we apply the result to small model systems. The scope of these results appears to further set the stage for a revival of BW2 in quantum chemistry.

Ab initio perturbation↗
DOE OSTI2025

Growth and characterization of high-quality Zr doped AlN epilayers

AlN stands out for its remarkable figures of merit for electronic and photonic devices, attributed to its ultrawide bandgap of ∼6.1 eV and an exceptionally high critical field of ∼15 MV/cm. More recently, zirconium (Zr) doped AlN (AlN:Zr) has also been identified as a promising material platform for the exploration of solid-state qubits for quantum information and technology, high performance piezoelectric acoustic wave resonators, and optically triggered ultrafast power switching devices facilitated by optically activating Zr related impurities. Despite the significant potential, the ability for producing AlN:Zr epitaxial structures has yet to be established. In this study, we have achieved AlN:Zr epilayers with a high Zr doping level [NZr] of up to 1020 cm−3 using industrial standard metal-organic chemical vapor deposition growth technique. High crystalline quality of AlN:Zr was confirmed by x-ray diffraction, revealing a narrow full width at half maximum of the (002) rocking curve at 216 arcsec for 1.8 μm thick epilayers deposited on sapphire at [NZr]=1020 cm−3. Zr doping was observed to slightly increase the c-lattice constant to 4.992 Å for AlN:Zr (at [NZr]=1020 cm−3) compared to 4.980 Å for undoped AlN. X-ray photoelectron spectroscopy measurement results verified the substitution of Zr at the Al site (ZrAl). The formation of (ZrAl–VN) complexes, which are predicted to possess all the desired properties required by quantum qubits, was confirmed through optical absorption studies. The realization of high-quality AlN:Zr epilayers significantly broadens the scope of technologically significant device applications for AlN.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Core-edge integrated predictive studies of ST40 and NSTX plasmas with the scrape-off layer box model

The ability to model the interplay between the core and edge of tokamak plasmas is crucial to designing both the plasma operating scenario of a fusion pilot plant and the design of the tokamak itself. Scrape-off-layer (SOL) models that are tailored to integrated scenario modeling need to have fast turn-around time and minimal computational burden to enable wide parameter-space coverage for design scoping. The SOL 0-D Box model is a reduced SOL model based on global power and particle balance that captures the essential physics of SOL transport with little computational cost. The usage of the 0-D Box model in core-edge coupled simulations has been demonstrated in both interpretive and predictive modes on a variety of devices. This paper presents a sensitivity study of the 0-D Box model to the input SOL heat-flux width for an ST40 plasma. This study demonstrates that accurate prediction of this width is crucial to predicting global performance parameters of a plasma scenario, such as energy confinement time and flux consumption. We also present an extension of the Box model to 1-D to allow for parallel variation of plasma parameters along the magnetic field lines. The 1-D Box model is then compared with SOLPS-ITER simulations of an NSTX plasma. Advantages and limitations of the Box model are discussed, and future directions are outlined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Broad-range tuning of ferroelectric switching of La x Bi 1−x FeO 3 epitaxial films via digital doping using off-axis co-sputtering

To investigate the scope of ferroelectric behavior in La-substituted BiFeO 3 films, La x Bi 1−x FeO 3 epitaxial films were synthesized using off-axis co-sputtering on SrTiO 3 (001) and DyScO 3 (110) substrates with a SrRuO 3 bottom electrode layer. A digital-doping deposition method was used to enable precise control and continuous tuning of La concentration in high-quality LaxBi 1−x FeO 3 films across a wide range of x = 0.05–0.60, which was systematically investigated using piezoresponse force microscopy. Robust and reversible out-of-plane ferroelectric switching has been observed up to x = 0.35, while films with x ≥ 0.37 exhibit no measurable ferroelectric behavior, indicating a sharp ferroelectric-to-paraelectric phase transition between x = 0.35 and 0.37. This represents the highest reported La concentration in LaxBi 1−x FeO 3 films that retains ferroelectric ordering, highlighting opportunities to engineer ferroelectric and multiferroic properties in complex oxide heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Bayesian Gaussian process inference for neutron spin echo measurement

Neutron spin echo (NSE) spectroscopy provides unique access to microscopic dynamics, but its application is often constrained by low neutron flux, long acquisition times, and significant noise. Here, we present a Bayesian inference approach based on Gaussian process regression (GPR) to reconstruct high-quality spin echo signals from sparse and noisy data by exploiting correlations in reciprocal space. Benchmarks on synthetic datasets and validation with experimental NSE measurements of dendrimers show that GPR suppresses noise, interpolates missing intensity values, and accommodates irregular observations. The method improves accuracy, shortens acquisition times, and enables high-throughput and real-time studies. Beyond NSE, the framework is broadly applicable to other low signal-to-noise ratio scattering techniques, thereby extending the scope of neutron spectroscopy.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2026

Photoenzymatic Csp 3 –Csp 3 bond formation via enzyme-templated radical–radical coupling

Cross-couplings are essential reactions in modern chemical synthesis, enabling the rapid construction of complex molecules from simple precursors. Transition metal catalysts are prized for these transformations because their reactivity and selectivity can be tuned via judicious selection of the metal and ligand. Although enzymes offer analogous opportunities for tuning via protein engineering, their application to cross-coupling remains limited, as nature relies on alternative paradigms for building molecular complexity. Here, we report the cross-coupling of alkyl halides and benzylic carboxylic acids using an engineered flavin-dependent lactate monooxygenase—a photoenzyme. The enzyme achieves this feat by exploiting the redox versatility of the flavin cofactor. Stoichiometric experiments, ultrafast spectroscopy, and computational studies support a mechanism in which photoexcited flavin quinone initiates the reaction via oxidative decarboxylation to generate a benzylic radical. The resulting flavin semiquinone can reduce the alkyl halide to form a second organic radical within the protein active site, which rapidly engages in C(sp 3 )–C(sp 3 ) bond formation. A variant was engineered to control the stereochemical outcome of this radical–radical coupling event, highlighting the ability of the protein to alter the energetic barrier for a mechanistic step that is traditionally understood to be near barrierless. This work demonstrates that the scope for nonnative reaction mechanisms in biocatalysis far exceeds previously established bounds and has potential to solve a variety of reactivity challenges in cross-coupling chemistry.

biocatalysis↗
DOE OSTI2026

What is quantum biology?

Quantum biology is the field at the intersection of quantum-related physics and the biology of living systems. The goal of the field is to determine if quantum phenomena underpin biological function at the macroscale. Such results, supported by compelling experimental evidence, will be important because they will show how quantum effects can have functional relevance, even in very complex and nominally classical systems. Here, we attempt to define the scope of quantum biology with a forward-facing view to help focus the research agenda. To that end, we propose open questions fundamental to consolidating the field of quantum biology. These open questions highlight the importance of developing suitable probes at the quantum scale, the possibility that classical biological machinery might simply mimic quantum systems, and of elucidating the ways quantum function can be amplified to the macroscale.

coherence↗
DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Preliminary Evaluation of Joint Electricity-Hydrogen Concept of Operations

An initial thermal power dispatch (TPD) concept of operations was evaluated that couples a nuclear power plant to a nearby hydrogen production plant. GSE Systems’ generic pressurized water reactor full-scope simulator was modified with a TPD model comprised of a thermal power extraction and delivery system. A prototype human-system interface (HSI) was developed to interact with the TPD model and allow participants to execute the basic operating scenarios for normal operations. Four retired operators performed the evaluation, and due to COVID-19 travel restrictions, the original in-person experimental design was restructured to support a remote participator evaluation using a web meeting platform. Data from operator feedback, observations from the research team, and quantitative survey responses revealed that the initial TPD concept of operations is feasible. The operators were comfortable with the engineered system and HSI and could manage it without adverse impacts to reactor power, plant safety, or equipment. Findings are discussed in terms of both the TPD system design and HSI performance.

human factors↗
DOE OSTI2026

Balance of Plant Modeling and Real-Time Hardware-in-the-Loop Integration with the Microreactor Automated Control System

The advent of novel microreactor technology has driven a focused effort to explore safety and efficiency improvements that can be achieved through the use of automated system control. Development of control strategies, especially for initial demonstration, requires an adequate surrogate environment to safely research failure modes and control integration with realistic hardware delay. However, efficiency gains from control strategies are improved when the scope of controller action is expanded to include system-level dynamics such as downstream heat extraction and mass flow. For this reason, a balance-of-plant (BOP) model of a representative microreactor system has been developed using the TRANsient Simulation Framework of Reconfigurable Models library in Modelica. This model captures a reactor and primary NaK coolant loop that represent corresponding system components of the Microreactor Applications Research Validation and EvaLuation (MARVEL) design as well as a secondary coolant loop and heat extraction representative of the Microreactor Agile Non-Nuclear Experimental Test Bed (MAGNET). This model configuration allows for hardware-in-the-loop (HIL) integration with microreactor automated control system (MACS) hardware in real time through a Python-based gRPC client. Real-time simulation of model performance with emulated hardware and communication delay suggests that under independent proportional-integral-derivative control of BOP model drum dynamics and downstream heat extraction, stable power load following is achievable. A slight delay in load following, filtering of high-frequency dynamics, and localized temperature fluctation suggest room for improvement through the development of higher-level control strategies. The simulated coupling of the MAGNET facility lays the groundwork for future digital twin analysis with a coupled MACS-MAGNET HIL demonstration.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗
DOE OSTI2024

Resolved Resonance Evaluation for Neutron Interactions with 103 Rh up to 8 keV

A neutron cross-section evaluation for the n + 103 Rh reaction in the resolved resonance region was carried out in the energy range 10−5 eV to 8 keV encompassing thermal energy at 0.0253 eV. The scope of this work is to generate resonance parameters and resonance parameter covariances based on the Reich-Moore reduced R-matrix formalism using the code SAMMY. Some features of the new evaluation are the inclusion of high-resolution capture data in the SAMMY evaluation process and the extension of the resolved resonance range from 4 to 8 keV. Furthermore, the evaluation employs more accurate resonance parameter representation by exploring the use of the LRF = 7 ENDF feature and also the use of the LCOMP = 2 compact format for resonance parameter covariance representation. Included in the SAMMY evaluation are transmission data, capture cross-section data, and neutron scattering length information. Thermal cross-section values listed in the literature, as well as capture resonance integrals, were also incorporated into the evaluation process.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Expanded Accident Scenarios and Frequency Characteristics for a Fast Spectrum Molten Salt Reactor in an Integrated Energy System

Integration of advanced nuclear reactors to industrial processes in an integrated energy system (IES) has many potential advantages. The coupling of nuclear power to varied industrial processes introduces additional accident scenarios unique to the specific systems included in the IES. Similarly, noise in one system of the IES could potentially create negative effects in the other systems. Because of the limited amount of comparable nuclear IES operating experience, there is added value in scoping the inherent behavior of these systems in response to these transients. Here, this paper investigates the safety-related behavior of an open-source IES dynamic model of a fast spectrum molten salt reactor (MSR) powering a regenerative Rankine cycle for electricity production and a hybrid sulfur (HyS) cycle for hydrogen production. The simulations include a loss of cooling water to the Rankine cycle, a loss of sulfur in the HyS cycle, and the frequency characteristics of the entire IES across six orders of magnitude of frequency. The results show safe behavior in response to the two accident scenarios, wherein a disruption in heat transfer leads to increased salt temperatures and a decrease in reactor power. The frequency analysis shows that at higher frequencies, temperature changes propagating through an IES are increasingly damped to the point of negligibility.

Dunkle, Nicholas [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2026

Collision Tracking in OpenMC: Methods and Applications in Neutron Noise, Neutron Imaging, Time-of-Flight, and Multiplicity Counting

We present the development and application of a collision tracking feature within the OpenMC Monte Carlo particle transport code, designed for diverse applications such as neutron spectroscopy, scatter camera system, neutron noise, and multiplicity counting simulations. This feature enables the tracking of individual particle collisions, with potential applications in nuclear nonproliferation, reactor physics, and nuclear security. Additionally, the feature holds potential for the calibration of neutron detectors, specifically in converting light output into energy deposited within the detectors. The implementation consists of a set of filters—such as reaction type, energy, cell, and material—that constrain the set of collisions that are tracked, extensions to the Python API to enable simple input specification, and support for writing either OpenMC’s native HDF5-based format or the Monte Carlo particle list format. This feature was added to the official OpenMC release in version 0.15.3. In this work, the feature will be applied to showcase scenarios such as time-of-flight simulations, scatter-camera imaging for neutron source localization, neutron-noise analysis to extract integral kinetic parameters such as the prompt decay constant α, and multiplicity counting to estimate the mass of special nuclear materials. Ultimately, this feature aims to expand the application scope of open-source Monte Carlo particle transport codes such as OpenMC.

Monte Carlo code↗