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DOE OSTI2021

Impact of suprathermal ions on neutron yield in the pre-DT phase of ITER operation

An assessment of neutron production during the pre-fusion power-operation (PFPO) phase has been carried out for a representative set of plasma scenarios predicted by the ITER Research Plan. A range of heating systems, namely neutral beam injection (NBI) (hydrogen), electron cyclotron resonance heating (ECRH), and ion cyclotron resonance heating (ICRH) are planned to be used for PFPO studies in helium, hydrogen, and mixed hydrogen–helium plasmas. Fast ions (protons and 3He) originating from NBI and ICRH systems can increase neutron production in PFPO plasmas by directly interacting with intrinsic Be impurities or through secondary processes, as also evidenced at JET. The generation of fast ions in ITER PFPO scenarios has been modelled using the ASTRA-NBI and TORIC-SSFPQL codes. A significant impact of the synergy between hydrogen NBI and hydrogen-minority ICRH on neutron production in helium plasmas is reported. In addition, the stability of the toroidicity-induced Alfvén eigenmodes (TAE) is analyzed for PFPO plasmas with a high pressure of suprathermal ions and a weak reversed shear. The possible impact of sawtooth oscillations and TAEs on neutron production is discussed, based on a linear stability analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Thermodynamics of monoclinic and tetragonal hafnium dioxide (HfO 2 ) at ambient pressure

Accurate and precise thermodynamic models of oxide compounds and their phases are important for calculating the phase stability of oxide materials. We develop and use a coupled quantum mechanical and molecular dynamics approach to create thermodynamic models of hafnia (HfO2) polymorphs from 0 K to 3000 K at ambient pressure. The approach is based on the quasi-harmonic approximation below the Debye temperature and on ab-initio molecular dynamics calculations above the Debye temperature to predict constant pressure heat capacities (C-p). A Bayesian model provides interpolated values between these regimes. As a case study, we develop thermodynamic models of monoclinic and tetragonal HfO2 polymorphs. The predicted heat capacities are in excellent agreement with experiment, and the predicted temperature of the monoclinic to tetragonal phase transition (2173 K) is in good agreement with the experimental value (2078K). These results provide a comprehensive and accurate thermodynamic model of the monoclinic and tetragonal phases of hafnia on a broad range of temperatures and can serve as input to CALPHAD assessment of multi-component hafnia-based phase diagrams.

36 MATERIALS SCIENCE↗

DOE OSTI2022

OLEDs on planarized light outcoupling-enhancing structures in plastic

Light extraction from OLEDs remains a challenge. While consumer demand for OLEDs in display technology continues to grow as prices decline, commercial use of OLEDs in solid state lighting (SSL) applications is lagging due to low light extraction, which results in low efficiency. Previous studies have been directed toward increasing the light extraction factor η out , but cost effective approaches that will enable high throughput and potential upscaling, as well as elucidation of the extraction process, are still lagging. One promising approach is the use of buried light extraction enhancing patterns that are planarized with a high refractive index (RI) layer. When adding substrate mode extracting means, the highest external quantum efficiencies (EQEs) were achieved using a complex approach of planarized vacuum nano holes. Here we present η out -enhancing planarized extraction structures (PES) in plastic. While plastic substrates currently present long-term stability issues and other drawbacks, as we show, they provide a tool for simple, inexpensive, and rapid generation of various enhancing structures that importantly can be transferred to the preferred rigid and flexible glass substrates. Moreover, plastic substrates are attractive for biomedical applications. The successful structures we present are easily scalable periodic corrugations, e.g., with pitch a ~ 4.25 µm and pitch/depth ratio a/h ~2.4 planarized by a layer of RI ~1.9, resulting in maximal EQEs exceeding 60% for a green OLED and 48.5% for a white OLED. Comparable increased EQEs were achieved for structures with a ~ 15 and 16 µm, and a/h ~ 2.1 and 4, respectively. Enhanced extraction was also observed with a very simply fabricated quasiperiodic nanohole array, and surprisingly, with a random shallow design. The latter is at variance with simulations based on diffraction only. Results are discussed in terms of a, h, and structural parameters together with scattering matrix simulations to assess the effect of various PES parameters and the nanoparticle-embedded planarizing layer on η out . The experiments and simulations indicate contributions of diffraction, reflection, and scattering to EQE enhancement.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Conserving asphalt resources: Rethinking rejuvenator performance evaluation through peptizing efficiency

Timely rejuvenation and restoration of asphalt are essential conservation practices that help preserve and extend the service life of roads, bridges, driveways, and parking lots. The performance of asphalt rejuvenators is often assessed based on their diffusion rates and softening power, yet these metrics alone fail to capture true rejuvenation potential. Here, this study integrates density functional theory (DFT) modeling with experimental analysis to show that rejuvenation effectiveness is primarily governed by molecular interactions with oxidized asphaltene nanoaggregates. DFT results revealed that amide- and unsaturated-chain compounds, such as hexadecanamide, oleic acid, and 9,17-octadecadienal, act cooperatively to disrupt π–π stacking and exfoliate asphaltene layers, reducing binding strength and enhancing dispersion. Unlike bulky, rigid molecules that remain trapped, these components remain mobile and repeatedly interact with multiple aggregation sites. Experimental validation using rheometry and FTIR confirmed that such molecularly compatible rejuvenators restore the binder flexibility and polydispersity, even when diffusion is relatively slow. Building on this mechanistic foundation, six rejuvenators (A2, A5, A7, A8, A9, and A10) were evaluated using a three-metric performance framework encompassing cracking resistance (Glover–Rowe parameter), UV stability, and surface hydrophobicity. Among the six rejuvenators evaluated, A9 exhibited the highest overall performance, reducing the Glover–Rowe cracking parameter by 85% (from 351 kPa to 53 kPa), demonstrating the greatest resistance to UV-induced aging with a stability index of 4.17 h·kPa⁻¹, and increasing surface hydrophobicity to a contact angle of 103.6°. Its superior performance is primarily attributed to its amide- and unsaturated-chain components, which act cooperatively to disrupt π–π stacking interactions and exfoliate asphaltene layers, thereby promoting molecular deagglomeration and enhancing long-term durability. These results shift the criteria for selecting rejuvenators: effective candidates must pair the electronic capability to unlock aged asphaltenes with sufficient structural stability to resist secondary aging and restore hydrophobicity. Restoring hydrophobicity is critical, as aging reduces the asphalt’s water repellency and increases water diffusion, which in turn accelerates moisture-related damage; consequently, a high-performing rejuvenator must effectively restore the binder’s hydrophobic characteristic. Collectively, these findings provide a framework for the rational design of next-generation of bio-based rejuvenators that enhance pavement longevity and promote long-term sustainability.

Aging↗

DOE OSTI2024

Development of a high performance MagLIF target platform using high aspect ratio coated liners and low-mix laser preheat

We report on a series of Magnetized Liner Inertial Fusion (MagLIF) experiments conducted on the Z pulsed power facility that utilized high aspect ratio (ratio of outer radius to wall thickness) liners with dielectric coatings and low-mix laser preheat configurations. The liners consisted of an aspect ratio of 10.6 beryllium tube coated with 75 μm of epoxy on the outside that have been shown to maintain a better implosion stability than uncoated beryllium and have demonstrated consistent stagnation performances in previous experiments [Ampleford et al., Phys. Plasmas 31, 022703 (2024)]. Two-dimensional HYDRA simulations were used to design three different “co-injection” laser configurations, whereby a second laser is used to provide an early prepulse before the main pulse, to reduce LEH foil mix while increasing the fuel density and coupled energy. The laser preheat energy for each configuration was constrained using dedicated laser experiments before being applied to the integrated MagLIF experiments on Z. The DD neutron yield for experiments using co-injection preheat configurations is found to increase with the specific preheat energy in line with simulations. The highest neutron yield achieved in this study of 1.1 × 10 13 matches the highest reported in a MagLIF experiment to date and is a factor 3.5 times higher than similar experiments using preheat with no phase plate smoothing. We attempt to assess the effects of mix and morphology to explain the improved performance; however, neither factor is found to be conclusive within the uncertainty of the measurements.

Harvey-Thompson, A. J.↗

DOE OSTI2024

Improving to the neutron fluence rate monitor measurement system at the Advanced Test Reactor [Poster]

The existing fluence monitor wire scanning system at the Advanced Test Reactor (ATR) was designed and installed for use in the Engineering Test Reactor (ETR) when it began operation in 1958. The wire scanner was operated in ETR for over 20 years until ATR began operation, when it was moved to the ATR west canal area in 1971 and subsequently moved to the west canal in 2006 where it presently resides. With a continued service life of 65 years the system is well beyond the typical design life of 20 years for these types of systems. The need to update the data acquisition and control system was identified, and the benefits of replacing the existing sodium iodide (NaI) detector with an electronically cooled high-purity germanium (HPGe) detector are discussed. The wirescanner system in the ATR canal is utilized after every reactor cycle by the ATR Radiation Measurements Laboratory (RML) to assess the activation of cobalt and nickel dosimeter wires during the cycle. These wires become activated through exposure to thermal and fast neutrons respectively during the irradiation cycle and are highly radioactive upon shutdown. It is for this reason that the wirescanner is used in the ATR canal rather than transporting the dosimeters to another facility. A scoping study was performed to develop a base-line design to ensure that existing capabilities could be replaced with a new system. The new hardware will enable automated measuring of several flux monitor holders without necessitating the removal of the flux wires. In this way, flux wire measurements will be performed with minimal dose to the technicians and will not be limited by canal operations as is presently the case. The new control and acquisition software will be based on commercially available and supported systems that have a wide user-base to provide long-term stability. An electronically cooled HPGe detector will be used to provide high-resolution gamma-ray measurements, an improvement from the low-resolution sodium-iodide detector that is presently deployed. The electronic cooler eliminates the need for liquid nitrogen to cool the detector head. A new collimator has been designed to house the new detector and allow for sufficient counting rates.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

Microbiome dynamics in the congregate environment of U.S. Army Infantry training

Within military training and operational environments, individuals from diverse backgrounds share common spaces, follow structured routines and diets, and engage in physically demanding tasks. While there has been interest in leveraging microbiome features to predict and improve military health and performance, the longitudinal convergence of microbiomes in such constrained environments has not been established. To assess the degree of microbiome convergence, we performed shotgun metagenomic sequencing on swab samples from a military trainee cohort. Samples were taken across four different body sites, three timepoints, and two spatially distinct platoons. We observed evidence of convergence in one platoon, whereby similarity in microbiome composition increased over time, with numerous differentially abundant species. We found no indication of strain transfer between individuals, suggesting that convergence was influenced by external environmental factors, diet, and lifestyle. Microbial shifts observed in the convergence process included a decrease in fungal species, such as Malassezia restricta in nasal cavities, and a decrease in Prevotella species at inguinal regions across time. Shifts in multiple Corynebacterium species were also observed with varying magnitudes depending on the body site. Overall, we provide preliminary evidence of convergence of host microbial communities in military-associated environments that were distinguishable using shotgun metagenomic sequencing approaches. The data presented here on microbiome convergence, dynamics, and stability may inform risk-based mitigation in congregate military settings facilitating development of targeted microbial, dietary, or other interventions to optimize health and performance of military populations.

Biological and medical sciences↗

DOE OSTI2024

Best Practices Handbook for the Collection and Use of Solar Resource Data for Solar Energy Applications: Fourth Edition

As the world increasingly seeks low-carbon energy solutions, solar power emerges as the most abundant resource on our planet. However, the challenge of effectively harnessing this energy is crucial in the coming years. Solar energy applications such as photovoltaics, solar heating and cooling, and concentrating solar power use different technologies to capitalize on sunlight. Each system has unique capabilities and requirements, underscoring the need for reliable information about solar resources across diverse installations, from residential rooftops to large-scale power plants. This is especially important for substantial projects, often exceeding $1 billion in construction costs. Before embarking on such ventures, it is imperative to obtain accurate data concerning solar resource quality and reliability at specific sites. Developers require detailed historical information, including seasonal, daily, hourly, and, ideally, subhourly variability to effectively predict a power plant's annual performance. Without these vital data, financial analyses fall short. Moreover, with the growing adoption of distributed photovoltaics, integrating these generation sources becomes critical to maintaining grid reliability and stability. By accurately forecasting generation patterns, utilities and system operators can facilitate greater integration of solar energy, thus ensuring the operational stability of the grid. The complexity and importance of these issues have prompted the foremost experts in the field to collaborate under the auspices of the International Energy Agency's (IEA's) Photovoltaic Power Systems Programme (PVPS) Task 16 to publish this handbook, which summarizes state-of-the-art information about all these topics. The efforts focus on providing reliable data and insights that can help shape our investments in solar energy and drive a sustainable future.

14 SOLAR ENERGY↗

DOE OSTI2021

Production, fuel properties and combustion testing of an iso-olefins blendstock for modern vehicles

With the increasing pressure to decarbonize the transportation sector, exploring strategies that can reduce emissions from light-duty vehicles (LDV) has become critical. Bioblendstocks that allow for higher engine efficiency and fuel economy could complement vehicle electrification and help reach carbon neutrality by 2050. In this context, the potential of a mixture of iso-olefins as a bioblendstock was investigated for multimode boosted spark-ignition (SI)/advanced compression ignition (ACI) engine operation designed to achieve higher overall vehicle fuel economy. By establishing the relationship between the molecular structure of iso-olefins and research octane number (RON), octane sensitivity (S) (i.e., the difference between RON and motor octane number [MON]), and phi-sensitivity a dimethyl-hexenes rich olefins mixture (DMHROM) was identified as a preferred blendstock for SI/ACI combustion engines. Here, a pathway for DMHROM production from biomass-derived ethanol was developed and scaled up. More than 1 gallon of DMHROM blendstock was produced for fuel properties assessment including engine testing. Measurements in a Cooperative Fuel Research Engine showed that the DMHROM blendstock possesses a RON of 94 and S of 13.5, and blends synergistically. Rapid compression machine tests coupled with single-cylinder gasoline direct injection engine measurements demonstrated the 20 vol.% DMHROM blend has higher phi-sensitivity than an olefin-free gasoline base fuel and a typical California Reformulated Gasoline Blendstock for Oxygenate Blending (CARBOB) gasoline fuel. These results demonstrate the potential of DMHROM for improving gasoline fuel performance and quality for operation under ACI conditions. The effectiveness of the aftertreatment system in mitigating emissions was verified and showed that the pure DMHROM blendstock and 20 vol.% blend would not increase non-methane organic gases, NO x , and carbon monoxide (CO) emissions. The DMHROM blendstock was found to slightly decrease sooting tendency when added to a gasoline-base fuel (i.e., ~6% reduction at 20 vol.% blending level). Oxidation stability and lubricant compatibility were both confirmed for the 20 vol.% blend. Overall, these results demonstrate that dimethyl-hexenes have potential for improving engine efficiency and fuel economy while meeting emissions regulations and ASTM specifications for gasoline fuel.

09 BIOMASS FUELS↗

DOE OSTI2024

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

Recent research and reviews on CO 2 capture methods, along with advancements in industry, have highlighted high costs and energy-intensive nature as the primary limitations of conventional direct air capture and storage (DACS) methods. In response to these challenges, deep eutectic solvents (DESs) have emerged as promising absorbents due to their scalability, selectivity, and lower environmental impact compared to other absorbents. However, the molecular origins of their enhanced thermal stability and selectivity for DAC applications have not been explored before. Therefore, the current study focuses on a comprehensive investigation into the molecular interactions within an alkaline DES composed of potassium hydroxide (KOH) and ethylene glycol (EG). Combining Fourier transform infrared (FT-IR) and quantum chemical calculations, the study reports structural changes and intermolecular interactions induced in EG upon addition of KOH and its implications on CO 2 capture. Experimental and computational spectroscopic studies confirm the presence of noncovalent interactions (hydrogen bonds) within both EG and the KOH-EG system and point to the aggregation of ions at higher KOH concentrations. Additionally, molecular electrostatic potential (MESP) surface analysis, natural bond orbital (NBO) analysis, quantum theory of atoms-in-molecules (QTAIM) analysis, and reduced density gradient-noncovalent interaction (RDG-NCI) plot analysis elucidate changes in polarizability, charge distribution, hydrogen bond types, noncovalent interactions, and interaction strengths, respectively. Evaluation of explicit and hybrid models assesses their effectiveness in representing intermolecular interactions. This research enhances our understanding of molecular interactions in the KOH-EG system, which are essential for both the absorption and desorption of CO 2 . The study also aids in predicting and selecting DES components, optimizing their ratios with salts, and fine-tuning the properties of similar solvents and salts for enhanced CO 2 capture efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Structural studies of intrinsically disordered MLL -fusion protein AF9 in complex with peptidomimetic inhibitors

AF9 (MLLT3) and its paralog ENL(MLLT1) are members of the YEATS family of proteins with important role in transcriptional and epigenetic regulatory complexes. These proteins are two common MLL fusion partners in MLL -rearranged leukemias. The oncofusion proteins MLL-AF9/ENL recruit multiple binding partners, including the histone methyltransferase DOT1L, leading to aberrant transcriptional activation and enhancing the expression of a characteristic set of genes that drive leukemogenesis. The interaction between AF9 and DOT1L is mediated by an intrinsically disordered C-terminal ANC1 homology domain (AHD) in AF9, which undergoes folding upon binding of DOT1L and other partner proteins. We have recently reported peptidomimetics that disrupt the recruitment of DOT1L by AF9 and ENL, providing a proof-of-concept for targeting AHD and assessing its druggability. Intrinsically disordered proteins, such as AF9 AHD, are difficult to study and characterize experimentally on a structural level. In this study, we present a successful protein engineering strategy to facilitate structural investigation of the intrinsically disordered AF9 AHD domain in complex with peptidomimetic inhibitors by using maltose binding protein (MBP) as a crystallization chaperone connected with linkers of varying flexibility and length. The strategic incorporation of disulfide bonds provided diffraction-quality crystals of the two disulfide-bridged MBP–AF9 AHD fusion proteins in complex with the peptidomimetics. These successfully determined first series of 2.1–2.6 Å crystal complex structures provide high-resolution insights into the interactions between AHD and its inhibitors, shedding light on the role of AHD in recruiting various binding partner proteins. We show that the overall complex structures closely resemble the reported NMR structure of AF9 AHD/DOT1L with notable difference in the conformation of the β-hairpin region, stabilized through conserved hydrogen bonds network. These first series of AF9 AHD/peptidomimetics complex structures are providing insights of the protein–inhibitor interactions and will facilitate further development of novel inhibitors targeting the AF9/ENL AHD domain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Dependence of thick filament structure in relaxed mammalian skeletal muscle on temperature and interfilament spacing

Contraction of skeletal muscle is regulated by structural changes in both actin-containing thin filaments and myosin-containing thick filaments, but myosin-based regulation is unlikely to be preserved after thick filament isolation, and its structural basis remains poorly characterized. Here, we describe the periodic features of the thick filament structure in situ by high-resolution small-angle x-ray diffraction and interference. We used both relaxed demembranated fibers and resting intact muscle preparations to assess whether thick filament regulation is preserved in demembranated fibers, which have been widely used for previous studies. We show that the thick filaments in both preparations exhibit two closely spaced axial periodicities, 43.1 nm and 45.5 nm, at near-physiological temperature. The shorter periodicity matches that of the myosin helix, and x-ray interference between the two arrays of myosin in the bipolar filament shows that all zones of the filament follow this periodicity. The 45.5-nm repeat has no helical component and originates from myosin layers closer to the filament midpoint associated with the titin super-repeat in that region. Cooling relaxed or resting muscle, which partially mimics the effects of calcium activation on thick filament structure, disrupts the helical order of the myosin motors, and they move out from the filament backbone. Compression of the filament lattice of demembranated fibers by 5% Dextran, which restores interfilament spacing to that in intact muscle, stabilizes the higher-temperature structure. The axial periodicity of the filament backbone increases on cooling, but in lattice-compressed fibers the periodicity of the myosin heads does not follow the extension of the backbone. Thick filament structure in lattice-compressed demembranated fibers at near-physiological temperature is similar to that in intact resting muscle, suggesting that the native structure of the thick filament is largely preserved after demembranation in these conditions, although not in the conditions used for most previous studies with this preparation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

A WISER way for simulating the performance of gratings

Soft X-ray monochromators for synchrotron radiation sources have been continuously developed over the years, improving energy resolution and stability. Great effort has been made in improving the surface quality of the optics involved, reaching values permitting diffraction-limited images. Still, one problem has not been solved, nor fully understood, yet: groove placing errors. Nowadays, these are one of the major factors responsible for resolving the power reduction of diffraction-gratings-based X-ray monochromators. Despite decades of use of gratings, there is not yet a universally established method for predicting and simulating the effect of groove placing errors on monochromator performance. This is especially important in the new scenario of high-coherent X-ray sources, i.e. diffraction-limited storage rings and free-electron lasers. To address this problem, in this article an approach based on WISER (Wavefront propagatIon Simulation codE libRary) is presented. WISER is a physical optics simulation package, also available in the user-friendly Orange Synchrotron Radiation Suite – OASYS. Even though it was originally conceived to assess the focusing performance of X-ray mirrors in the presence of height defects, it perfectly simulates the performance of a periodic (or quasi-periodic) structure like a diffraction grating. In this article, the way to use WISER and its application to a specific case, e.g. the design of a monochromator for the upgrade of a beamline at the Advanced Light Source, are shown. A simple rule for estimating how well the grooves are placed on a grating, based on calculation of the Strehl ratio, is also presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Thermodynamics and kinetics of H adsorption and intercalation for graphene on 6 H -SiC(0001) from first-principles calculations

Previous experimental observations for H intercalation under graphene on SiC surfaces motivate the clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory calculations, we analyze H adsorption and intercalation for graphene on a 6H-SiC(0001) surface, where the system includes two single-atom-thick graphene layers: the top-layer graphene (TLG) and the underling buffer-layer graphene (BLG) above the terminal Si layer. Our chemical potential analysis shows that in the low-H coverage regime (described by a single H atom within a sufficiently large supercell), intercalation into the gallery between TLG and BLG or into the gallery underneath BLG is more favorable thermodynamically than adsorption on top of TLG. However, intercalation into the gallery between TLG and BLG is most favorable. We obtain energy barriers of about 1.3 and 2.3 eV for a H atom diffusing on and under TLG, respectively. From an additional analysis of the energy landscape in the vicinity of a step on the TLG, we assess how readily one guest H atom on the TLG terrace can directly penetrate the TLG into the gallery between TLG and BLG versus crossing a TLG step to access the gallery. Finally, we also perform density functional theory calculations for higher H coverages revealing a shift in favorability to intercalation of H underneath BLG and characterizing the variation with H coverage in interlayer spacings.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Correction for Neutral Pressure-Driven Signal in Radiated Power Measurements on Proto-MPEX

A pinhole camera using four-channel resistive bolometers was designed and implemented on the Prototype Material Plasma Exposure eXperiment (Proto-MPEX) to measure the plasma radiated power. Quantification of the radiated power is required for comprehensive power balance assessments but faces unique challenges on linear plasma devices due to weak absolute signal, compared to typical use in toroidal fusion plasmas, and high neutral pressure changes. Around 1 mTorr, the pressure-driven signal contribution was shown to overwhelm the radiated power signal in Proto-MPEX, found to be ~3 μW . Since the pressure-driven signals could not be predicted from first principle arguments, the signals were corrected using empirical models that take two experimental pressure measurements and the raw bolometer signal to reveal the radiated power signals. Four “gas-only” Proto-MPEX shots were taken, without the radio frequency (rf) plasma discharge, to train, optimize, and validate empirical models. The data included two pressure measurements at different locations along with the bolometer signal. Multiple models were tested; partial least-squares regression with a cross correlation method to account for the time offset in the pressure measurements provided the best combination of accuracy and stability. The model was validated to have a modeling error of 0.0036 V, which was lower than 10% of the expected radiated power signal. The model was tested on a different “gas-only” shot with a complete time-series data. For plasma operation shots, the corrected bolometer measurements were compared with an absolute extreme ultraviolet photodiode measurement and similarities and differences are discussed.

Lee, Seungsup↗

DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Fiber-optic sensor packaging assessment and benchmarking for embedded sensing applications

Fiber optic-based sensing for non-destructive evaluation (NDE) and structural health monitoring of various infrastructure and energy assets is an increasingly important sensing scheme. Because of their immunity to electromagnetic interferences, versatility in sensing mechanisms and designs as well as capability for distributed sensing, the fiber optic sensing is of great interest for embedding within infrastructures using advanced manufacturing methods. However, the protection of fiber optic sensors during advanced manufacturing-based embedding is an important aspect for infrastructure monitoring in practice. While successful installation of fiber optic sensors has been accomplished through application of epoxy or adhesives on infrastructure surfaces, there has been only limited investigation of fiber protection packaging schemes which are compatible with in-situ repair techniques such as the metallic cold-spray. With increasing interest and importance of cold spray-based repair processes, the integration of fiber optic sensors simultaneously during the repair is equally important. In this work, we focus our efforts on investigating various types of packaging schemes for their compatibility and integrability on the surfaces of metallic structures such as oil and gas pipelines during an in-situ repair coating. First, we consider sandblasting using silica sand particles of various size for optical fibers on the surface of a metallic coupon as a useful proxy test of sensor packaging stability. Structural damage of packaging is characterized by means of optical microscopy and the optical integrity of embedded fiber optic cables is examined using optical backscatter reflectometry (OBR). In addition, initial investigation of metallic cold-spray embedded fiber optic cables under various packaging on metallic substrates is also considered with early conclusions and future directions.

Fiber-optic sensors, Sensors packaging, Metallic C↗