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DOE OSTI2025

Grid Communications: Digital Assurance and Supply Chain Challenges and Emerging Regulation Session Two

The TADA Grid Communications Workshops are designed to strengthen cybersecurity and digital assurance across the energy sector by focusing on secure deployment and management of grid communications technologies. These workshops bring together state energy offices, utilities, and technology suppliers to explore the intersection of communications infrastructure, supply chain risks, and emerging regulatory requirements. Participants will apply Cyber-Informed Engineering (CIE) principles to reduce risks in communications systems, engage with INL’s procurement guidance, and explore future tools. Through scenario-based exercises and peer exchange, attendees will develop risk-based security strategies and actionable compliance roadmaps tailored to their grid communications projects. The workshops also help participants navigate evolving regulatory frameworks such as FEOC rules in the OBBB, NERC CIP-013, and NDAA 2024, while identifying compliance gaps in mixed-technology environments. A key outcome is the formation of a practitioner network with ongoing access to INL expertise and resources, fostering long-term resilience in the digital energy ecosystem. This is Session 2 of 3 (Full Version).

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2025

Grid Communications: Cybersecurity and Supply Chain Challenges and Emerging Regulation Session Three

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2025

Grid Communications Supply Chain & Emerging Regulation Challenges Session 1

29 - ENERGY PLANNING, POLICY AND ECONOMY↗

DOE OSTI2021

Ultrafast High-Voltage Kicker System for Ion-Clearing Gaps

Ionization scattering of electron beams with residual gas molecules causes ion trapping in electron rings, both in a collider and electron cooling system. These trapped ions may cause emittance growth, tune shift, halo formation, and coherent coupled bunch instabilities. In order to clear the ions and prevent them from accumulating turn after turn, the gaps in a temporal structure of the beam are typically used. Typically, the gap in the bunch train has a length of a few percent of the ring circumference. In those regions, the extraction electrodes with high pulsed voltages are introduced. In this paper, we present the design consideration and initial test results of the high-voltage pulsed kicker hardware that includes vacuum device and pulsed voltage driver, capable of achieving over 3 kV of deflecting voltage amplitude, rise and fall times of less than 10 ns, 100 ns flat-top duration at 1.4 MHz repetition rate.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Quantitative insights for diagnosing performance bottlenecks in lithium–sulfur batteries

Lithium–sulfur (Li–S) batteries hold significant promise for electric vehicles and aviation due to their high energy density and cost-effectiveness. However, understanding the root causes of performance degradation remains a formidable challenge, as the interplay of multiple factors obscures key failure mechanisms. A major limitation has been the inability to quantify soluble sulfur species within practical detection limits accurately and to correlate electrochemical processes with associated physical inventory changes. Here, we introduce the high-performance liquid chromatography-ultraviolet spectroscopy and gas chromatography sequential characterization (HUGS) toolkit, capable of precisely quantifying seven distinct sulfur and polysulfide species at concentrations as low as 40 ppb. HUGS has been successfully applied to practical coin and pouch cells without requiring cell modification. Furthermore, our self-developed software, Dr HUGS, enhanced the data analysis speed by over 30 times, enabling multi-source data integration and delivering comprehensive analysis results within minutes. Using HUGS, we identify significant capacity losses from inactive lithium and sulfur during initial cycles and sulfide-rich solid–electrolyte interphase (SEI) formation on the anode during later cycles. Notably, our findings reveal that soluble polysulfides have minimal contributions to capacity loss, challenging long-standing assumptions. Moreover, HUGS demonstrates that constant-pressure setups in Li–S pouch cells improve compositional uniformity compared to constant-gap configurations. For sulfurized polyacrylonitrile (SPAN) cathodes, unique issues such as non-sulfide SEI formation and lithium pulverization are observed, which can be mitigated through localized high-concentration electrolytes to enhance lithium inventory retention. By enabling precise quantification of critical inventory components, HUGS provides transformative insights into failure mechanisms across various electrolytes and cathode chemistries, guiding rational design strategies for next-generation energy storage systems.

25 ENERGY STORAGE↗

DOE OSTI2023

Self-assembly of co-continuous nanostructured copolymer templates with compositional and architectural dispersity

In our previous DOE-supported project (DE-SC0016208), we demonstrated that a particular architecture dubbed ‘randomly end-linked copolymer networks’ (RECNs) led to especially robust self-assembly of disordered cocontinuous nanostructures. Such structures, wherein both microphases are fully percolating in three dimensions, are attractive for a wide-variety of energy-relevant applications including purification membranes, separators in batteries and fuel cells, catalyst supports, and high surface area electrodes. In the current project we sought to substantially extend our fundamental understanding of how different types of randomness in blocky copolymer architecture contribute to the robust formation of disordered cocontinuous nanostructures. To do so, we filled in the sizable gap between the previously studied cases of randomly linked linear multiblock copolymers and RECNs by studying two intermediate cases: (i) random miktoarm star polymers, which contain dispersity in the number of the two chemically-incompatible strands located at each junction and therefore the preferred interfacial curvature of each polymer, and (ii) randomly branched copolymers, which also possess bridging strands that stretch across domains and apply local ‘elastic’ forces to the interfaces. In addition, we studied a different network architecture, statistically crosslinked copolymer networks, that is more straightforward to prepare using chain growth polymerization methods, enabling more facile formation of cocontinuous nanostructures. Finally, we extended our approaches from model systems based on polystyrene and poly(lactic acid) to copolymer architectures containing either (i) polysulfone, an engineering polymer that provides excellent mechanical properties for membrane applications, or (ii) polyacrylonitrile, providing a convenient route to nanoporous carbon materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Investigating magnetic van der Waals materials using data-driven approaches

In this work, we investigate magnetic monolayers of the form A i A ii B 4 X 8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi 2 Te 4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. Finally, this study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Probing the Formation of Cathode-Electrolyte Interphase on Lithium Iron Phosphate Cathodes via Operando Mechanical Measurements

Interfacial instabilities in electrodes control the performance and lifetime of Li-ion batteries. While the formation of solid-electrolyte interface (SEI) on anodes has received much attention, there is still lack of understanding about the formation of cathode-electrolyte interface (CEI) on the cathodes. To fill this gap, we report on dynamic deformations on lithium iron phosphate, LiFePO 4 cathodes during charge / discharge by utilizing in-operando digital image correlation, impedance spectroscopy and Cryo X-ray photoelectron spectroscopy. LiFePO4 cathodes were cycled in either LiPF 6 , LiClO 4 or LiTFSI- containing organic liquid electrolytes. Beyond the first cycle, Li-ion intercalation results in a nearly linear correlation between electrochemical strains and the state of (dis)-charge, regardless of the electrolyte chemistry. However, during the first charge in LiPF 6 - containing electrolyte, there is a distinct irreversible positive strain evolution at the onset of anodic current rise as well as current decay at around 4.0V. Impedance studies show the increase in surface resistance in the same potential window, suggesting the formation of CEI layers on the cathode. The chemistry of the CEI layer was characterized by X-ray photoelectron spectroscopy. LiF is detected in CEI layer starting as early as 3.4 V and Li $x$ PO $y$ F $z$ appeared at voltages higher than 4.0 V during the first charge. In conclusion, our approach offers new insights into the formation mechanism of CEI layers on the cathode electrodes, which is crucial for the development of robust cathode and electrolyte chemistries for higher performance batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Intrinsic activation energies for ring contraction of allylic cations in zeolites

Cyclic carbocations are important intermediates in zeolite-catalyzed chemistries such as methanol-to-hydrocarbons conversion, naphthenes ring opening, or coke formation. While information about their thermodynamic stability exists, little is known about the kinetics of formation and transformation of cyclic carbocations in zeolites. To fill this knowledge gap, ring contraction of the 1,3,5,5-tetramethylcyclohexenyl cation (C 10 H 17 + ), a representative of 6-membered ring allylic cations, was investigated by in situ UV–vis and IR spectroscopy. Protonic forms of zeolites served as catalysts, at temperatures from 80 °C to 135 °C. Significant oligomerization and hydride transfer in BEA and FAU hampered kinetics analysis, whereas ring contraction dominated in the channels of MOR. The reactant cation, characterized by an electronic absorption at 314 nm and an allylic stretch at 1549 cm −1 , contracted to both a 1,3-alkyl-substituted cyclopentenyl cation (287 nm and 1506 cm −1 ) and a 1,2,3-alkyl-substituted cyclopentenyl cation (297 nm and 1489 cm −1 ). Collection of time-resolved IR spectra and fitting of the intensities with various kinetic models revealed a third transformation, which is expected from thermodynamics: the 1,3-alkyl-substituted cyclopentenyl cation isomerizes to the 1,2,3-alkyl-substituted cyclopentenyl cation. Series of IR spectra recorded at different temperatures delivered intrinsic activation enthalpies (entropies) in MOR of 67 ± 2 kJ mol −1 (−130 ± 6 J mol −1 K −1 ) and 90 ± 3 kJ mol −1 (−70 ± 8 J mol −1 K −1 ) for the contraction to 1,3- and 1,2,3-substituted species, and of 88 ± 5 kJ mol −1 (−84 ± 12 J mol −1 K −1 ) for the isomerization. The findings characterize one path – via contraction of larger rings – to different cyclopentenyl species in zeolites; and the associated, moderate activation energies suggest such transformations contribute to many complex hydrocarbon reaction networks.

Acid catalysis↗

DOE OSTI2026

ALD-Derived WO 3– x Leads to Nearly Wake-Up-Free Ferroelectric Hf 0.5 Zr 0.5 O 2 at Elevated Temperatures

Breaking the memory wall in advanced computing architectures will require complex 3D integration of emerging memory materials such as ferroelectrics─either within the back-end-of-line (BEOL) of CMOS front-end processes or through advanced 3D packaging technologies. Achieving this integration demands that memory materials exhibit high thermal resilience, with the capability to operate reliably at elevated temperatures, such as 125°C, due to the substantial heat generated by front-end transistors. However, silicon-compatible HfO 2 -based ferroelectrics tend to exhibit antiferroelectric-like behavior in this temperature range, accompanied by a more pronounced wake-up effect, posing significant challenges to their thermal reliability. Here, we report that by introducing a thin tungsten oxide (WO 3–x ) layer─known as an oxygen reservoir─and carefully tuning its oxygen content, ultrathin Hf 0.5 Zr 0.5 O 2 (5 nm) films can be made robust against the ferroelectric-to-antiferroelectric transition at elevated temperatures. This approach not only minimizes polarization loss in the pristine state but also effectively suppresses the wake-up effect, reducing the required wake-up cycles from 10 5 to only 10 at 125°C, a qualifying temperature for back-end memory integrated with front-end logic, as defined by the JEDEC standard. First-principles density functional theory (DFT) calculations reveal that WO 3 enhances the stability of the ferroelectric orthorhombic phase (o-phase) at elevated temperatures by increasing the tetragonal-to-orthorhombic phase energy gap and promoting favorable phonon mode evolution, thereby supporting o-phase formation under both thermodynamic and kinetic constraints.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Chicago microclimate and building energy use data

These data comprise three elements: - High resolution, 90 m simulated weather data for 1 year at 15 min. intervals (with known gaps toward the end of each month). These files are in .csv format. - A mapping of individual buildings with individual IDs, their latitude/longitude location, and height. (Excel file) - Energy simulation output of these individual buildings, at 15 min. intervals for a whole year. (.json and other files)

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Chicago microclimate and building energy use data

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

The Influence of Soil Properties on Sea-Breeze Circulations in the Southeast U.S.

Sea-breeze circulations (SBCs) are common weather phenomena at and near coastal regions. They form because of a thermal gradient between the land surface at the coast and the sea surface. In a mid-day regime, a “thermal low” generated at the warm coast will lead to rising air motion, creating a wind shift coming from the sea near the surface displacing the coastal air. A “return flow” moving back towards the sea is generated by upper-level divergence because of the rising motion from the thermal low. SBCs propagate and serve as a method of urban pollutant dispersion in the Los Angeles region of California and are constrained to the coast due to the topography of surrounding mountains serving as a boundary for further inland propagation. Within the northeast U.S. SBCs are seen in the warm season but tend to remain coastally bound due to Coriolis distortion over long distances. Within the southeast U.S. (SEUS), the paradigmatic example of SBCs occurs over the Florida peninsula, where thunderstorms form on a nearly daily occurrence due to the convergence of SBCs from the east and west sides of the peninsula. However, there are further examples of sea-breezes in the SEUS that warrant study. Within the region bordering the SEUS and the Mid-Atlantic, just east of the southern Appalachian Mountains, warm-season SBCs form at the coast of Georgia and the Carolinas. Relatively flat topography ~150-200km inland allows for mostly unimpeded inland SBC propagation. Through visual analysis, Viner et al. catalogued several SBCs that propagated as far inland as the Central Savannah River Area surrounding Augusta, Georgia. Wermter et al. found that while the land-sea thermal gradient at the coast can influence coastal SBC genesis, the inland-coastal thermal gradient over the land is the primary influencer on the speed and depth of inland propagation of SBCs in this region. Additionally, soil moisture itself is a known correlative factor to sea-breeze formation, as it influences the soil temperature and the thermal gradient needed for SBC genesis and inland penetration. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Physick determined that higher latent heat fluxes associated with wetter soil dampen the land-sea thermal gradient and suppress the formation of a SBC. Conversely, drier soil enhances the thermal gradient and promotes SBC formation. However, while there is an inverse relationship between soil moisture and SBCs, higher soil moisture can actually promote more convective rainfall following a SBC if it does not significantly impact the thermal gradient. While the relationship between soil moisture and SBC formation has been conceptually explored and modeled numerically, there is a research gap in observed connections. The Soil Moisture Active Passive (SMAP) satellite mission has been operational since 2015 and has been used to create high-resolution re-analytical Level 4 (L4) datasets of soil moisture and soil temperature at different soil depths: the surface (0-5cm) and rootzone (0-1m). The surface soil temperature effectively acts as the “skin temperature” of the surface at these levels, and a spatial map of the land-sea as well as the coastal-inland thermal gradients can be represented. SMAP data are also assimilated in some atmospheric models such at the High Resolution Rapid Refresh (HRRR) mesoscale model. We propose leveraging the use of SMAP products to fill in spatial gaps left by weather and mesonet stations within the SEUS region, as well as assessing the effectiveness of utilizing SMAP products towards SBC forecasting in both deterministic and machine learning (ML) models.

58 GEOSCIENCES↗

DOE OSTI2025

Stability, electronic quantum states, and magnetic interactions of Er 3+ ions in Ga 2 ⁢O 3

Here, we report an ab initio study of phase stability, defect formation, electronic structure, and multiple magnetic, Dzyaloshinskii-Moriya, optical, hyperfine, and crystal field interactions in erbium (Er)-doped wide band gap 𝛼- and 𝛽-gallium oxides (Ga 2 ⁢O 3 ), critically important to make a foundation for both optoelectronic and quantum information applications. The chemical, structural, mechanical, and dynamical stabilities of the pristine phases are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon frequencies. The phonon dispersions indicate that the Ga-O bonds are uniform in the 𝛼-phase, while they vary in the 𝛽-phase due to the anisotropic polyhedral movement. The defect formation energy analysis confirms that both Er-doped 𝛼- and 𝛽−Ga 2 ⁢O 3 prefer Er 3+ (neutral) state. The underestimated band gaps of the pristine phases from standard density functional theory (DFT) calculations as compared to experimental values are corrected by employing the hybrid functional calculations, resulting in the indirect band gaps of 5.21 eV in 𝛼−Ga 2 ⁢O 3 and 4.94 eV in 𝛽−Ga 2 ⁢O 3 . The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. The anisotropic nature of hyperfine tensor coefficients of Er is similar in both phases, which may be due to the occupation of Er in the same octahedral Ga site. On the other hand, the calculated magnetic exchange interaction between two Er dopants is negative for 𝛼 and positive for 𝛽, indicating an antiferromagnetic (AFM) ground state in the former and a ferromagnetic (FM) ground state in the latter. Large values of Dzyaloshinskii-Moriya interactions (DMIs) are obtained along the 𝑥 direction in the 𝛼 and along the 𝑦 direction in the 𝛽. The large DMI may support exotic magnetic textures, a promising direction for spintronic applications. The analysis of dielectric constants and refractive indices of both pristine and Er-doped phases shows a good agreement with available experimental values. The calculated optical anisotropy is slightly higher in 𝛽 than those in 𝛼, which is due to the involvement of lower symmetry in 𝛽. The crystal field coefficients (CFCs) calculated from DFT are used to analyze 4⁢𝑓 multiplets and 4⁢𝑓 −4⁢𝑓 transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53 µ⁢m, which is in a good agreement with available experiments, and it falls within the quantum telecommunication wavelength range.

3-dimensional systems↗

DOE OSTI2024

Direct Visualization of Laser-Induced Coalescence and Alloying of Au into Ag Nanowires

Noble metal nanocomposites with controlled morphology and composition have been largely useful in a wide variety of applications like catalysis, plasmonics, and biological applications. Herein, we show pulsed-laser-assisted fabrication of beaded Au-Ag nanowires with a variety of morphologies and compositions via coalescence and alloying of Au nanoparticles (NP) into a Ag nanowire (NW). Direct visualization of the evolution process with in situ laser heating transmission electron microscopy (ILH-TEM) leads to unambiguous insights into the mechanism of formation for the first time. Ag, being a soft material, melts at the surface to bridge the gap between the NP-NW, forming a cup-like morphology underneath the Au NP via capillary action. Progressive laser irradiation leads to wetting of the Au NP with Ag, forming an envelope around the NP. This is associated with the formation of a valley in Ag NW around the NP, which flattens gradually by partial embedding of the NP. Interdiffusion of Au into Ag and vice versa sets in at this stage, leading to the depletion of Au from the Au-rich NP region. Prolonged irradiation leads to gradual intermixing of Au-Ag forming beaded Au-doped Ag nanowires with homogeneous composition. Such a step-by-step understanding of the coalescence and alloying process has implications in nanowelding, which holds the future in designing efficient transparent conductors and printed electronics.

Isik, Tugba↗

DOE OSTI2025

Staircases of passive and active scalar concentration in cellular flow

This paper develops a unified model for staircase formation in both passive and active scalar systems, building upon prior numerical studies by offering new heuristic and physical insights. While prior studies primarily reported numerical results, they did not explore the underlying unifying physics that governs both types of scalar transport; this work addresses that gap by identifying shared mechanisms across both cases. Results of studies of passive and active scalar staircase formation in cellular flows are presented. Staircase formation in cellular flows occurs due to the interplay of fast mixing within cells and slow transport across the inter-cell boundary. The cell boundary emerges as a de facto transport barrier. Special attention is focused on the effects of cellular fluctuations and noise upon staircase structure. A forced, fluctuating vortex array model is used to drive the underlying flow structure. Cellular Peclet number and staircase profile curvature are identified as figures-of-merit to quantify the resiliency of layering. These are related to simple, multi-scatterer scalar random walk models. Results for Peclet number and curvature scaling with flow excitation are presented. We also study staircases of magnetic potential evolving in two-dimensional magnetohydrodynamics as examples of layering of active scalar concentration. Formation of magnetic potential staircases is indeed observed. Flux expulsion inhibits the intercellular transport of magnetic potential and strengthens staircase barriers. Magnetic staircases can be supported against resistive decay by magnetic potential noise forcing. Implications for staircase formation in magnetic confinement experiments are discussed.

Control theory↗

DOE OSTI2026

Effect of Oil Viscosity and Impact of Ionic Liquid Additive on Electrically Induced Pitting in Rolling Contact

Electrically induced bearing damage (EIBD) is a growing concern in electric drivetrains, where electrical discharge currents generate localized pitting that accelerates wear and premature failure. While ionic liquids (ILs) have shown promise as lubricant additives due to their natural physical adsorption, strong capabilities of tribofilm formation, and high molecular tunability, their role in mitigating EIBD is little known. This gap is especially evident because lubricant viscosity and film thickness affect discharge behavior, and additive performance in these regimes has not been well explored. In this study, tribological tests were performed using a ball-on-disk pure rolling-contact system under an applied voltage on polyalphaolefin oils of three viscosities (4, 10, and 150 cSt measured at 100 °C), with and without the addition of a phosphonium-phosphate IL. Surface damage was analyzed using scanning electron microscopy (SEM) and stylus profilometry. Damage quantification was based on pit morphology analysis of SEM images. The results provide new insights into how oil viscosity governs the discharge behavior and how an IL additive could influence the pit formation. While viscosity seems to play a significant role, an IL additive shows potential to reduce EIBD and deserves further study.

electrically induced bearing damage (EIBD)↗

DOE OSTI2023

Theoretical Investigation of Delafossite-Cu 2 ZnSnO 4 as a Promising Photovoltaic Absorber

In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications.

14 SOLAR ENERGY↗