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DOE OSTI2020

MOCVD Growth and Characterization of Wide Bandgap ZnGeN 2 Thin Films

ZnGeN 2 is a wide bandgap material having less than 0.1% lattice mismatch with GaN and bandgap within few percent of that of GaN. Based on the first principle calculations, the valence band of ZnGeN 2 is situated ~1.4 eV above that of GaN at the heterointerface. Such a staggered band alignment between two closely lattice matched materials has already been demonstrated promising for novel optoelectronic device designs, for example, high efficiency blue and green light emitting diodes. However, the research on ZnGeN 2 is yet to pass the inceptive period. We report on the growth of single crystalline ZnGeN 2 films using metalorganic chemical vapor deposition and investigation on the crystalline, optical, electrical properties. Diethylzinc (DEZn), germane (GeH 4 ) and ammonia were used as the precursors for Zn, Ge and N, respectively. Films were grown on GaN and sapphire substrates. The Zn/Ge atomic ratio in the films determined from energy dispersive X-ray spectroscopy was found to decrease with increase in growth temperature but to increase with increase in pressure and DEZn/GeH 4 molar flow rate ratio. The X-ray diffraction (XRD) 2θ-ω spectra of the single crystalline ZnGeN 2 films resembled those of orthorhombic (perfectly ordered cations) or distorted wurtzite (disordered cations) polymorphs. High resolution scanning transmission electron microscopy imaging was used to further investigate the crystalline quality and crystalline structure of the films. The single crystalline films on c-sapphire or GaN substrates were found to have planar surface from scanning electron micrographs while those on r-sapphire substrate had stepped surface. No near band edge peak but a broad peak at ~2.05 eV was observed in the photoluminescence (PL) spectra, which was attributed to the transitions involving deep level defects. The PL excitation spectra peaked around 3.4 eV, which is due to the enhanced absorption of photons having energy close to the band gap. The as grown films were found to be n-type with 10 18 – 10 19 cm -3 carrier densities and mobility up to 17 cm 2 /V·s. In the end, the advancement made in this work regarding the growth of ZnGeN 2 thin films is a footstep towards the understanding of the material itself and in turn, towards the implementation of ZnGeN 2 based novel device designs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Structural stability, elemental ordering, and transport properties of layered ScTaN 2

Ternary transition metal (TM) nitrides have gained significant attention in thin film research due to their promising properties for a broad range of applications. Particularly, some of the ternary TM nitrides have been predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Unfortunately, synthesis of TM ternary nitride films by physical vapor deposition often favors disordered 3D structures rather than the predicted 2D-like layered structure. In this study, we investigate the structural interplay in the Sc-Ta-N ternary system using a combinatorial approach. Combinatorial libraries S⁢c 𝑥 ⁢T⁢a 1−𝑥 ⁢N are synthesized following a two-step method: First, deposit film precursors by cosputtering and then process the resulting 3D-structured samples with rapid thermal annealing. Synchrotron grazing-incidence wide-angle x-ray scattering on films annealed at 1200 ⁢°⁢C for 20 min leads to the nucleation of ScTaN 2 layered structure (𝑃⁢6 3 /𝑚⁢𝑚⁢𝑐) near stoichiometry. We find that the layered structure can accommodate large off-stoichiometry in the Ta-rich region (𝑥 < 0.5), facilitated by the alloying with quasi-isostructural Ta 5 ⁢N 6 compound that exists on a composition tie line at 𝑥 = 0. While focusing on ScTaN 2 , we estimate the long-range order parameter in near-stoichiometric films to be 0.86, corresponding to a fraction of Sc/Ta antisites of 7%. Transport measurements on ScTaN 2 reveal a nearly temperature-independent high carrier density (10 21 c⁢m −3 ), suggesting a heavily doped semiconductor or semimetallic character, consistent with a small positive Seebeck coefficient of +19 µV/K. The carrier mobility at 2 K is relatively small (9.5c⁢m 2 V −1 s −1 ) and the residual-resistivity ratio is minor, suggesting that electrical conduction is dominated by defects or disorder. Measured magnetoresistance suggests possible weak antilocalization at 2 K. This paper highlights the interplay between ScTaN 2 and Ta 5 ⁢N 6 crystal structures in stabilizing layered materials, emphasizes the importance of cation order/disorder for potential tunable alloys, and suggests that ScTaN 2 is a promising platform for exploring electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Examination of coal combustion management sites for microbiological and chemical signatures of groundwater impacts

Coal combustion accounts for 40% of the world’s electricity and generates more than a billion tons of coal combustion products (CCP) annually, half of which end up in landfills and impoundments. CCP contain mixtures of chemicals that can be mobile in the environment and impact the quality of surface water and potable groundwater. In this investigation, water samples from 14 coal combustion management sites across 4 physiographic regions in the United States, paired with background and down-gradient groundwater samples, were analyzed for water chemistry and microbiology. The objective was to determine if microbiology data alone, or supported by chemistry data, could reliably differentiate source waters and identify sites where CCP is known or expected to be influencing groundwater. Two percent of the total amplicons showed genus level conservation across CCP management sites, regions, and sample types; corresponding to ubiquitous, facultatively aerobic proteobacterial taxa that are generally recognized for the potential to respire using different terminal electron acceptors. Ordination plots did not reveal significant differences ( p > 0.05) in 16S rRNA gene amplicon diversity by CCP management site, water sample types, or physiographic regions. Contrastingly, chemistry distinguished sample types by standard water quality metrics (total dissolved solids, Ca:SO 4 ratio), alkali earth metals (K, Na, Li), selenium, boron, and fluoride. A focused evaluation of 16S rRNA gene amplicons for a subset of CCP management sites revealed microbiological features and chemical drivers (F, Ca, temperature) that positively identified the single CCP management site confirmed to have groundwater impacted by CCP leachate. At this site, 9 genera (>0.5% relative abundance) were exclusive to CCP porewater and downgradient groundwater. Inferred metabolisms for these taxa indicates potential for N and S biogeochemical transformations and 1-C metabolism that are consistent with a reducing environment, as evidenced by low ORP and depleted SO 4 2− . This research contributes to a growing understanding of conditions where these data types, analyses, and interpretation methods could be applied for distinguishing influence from CCP on the surrounding environment, as well as practical limitations.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2021

Intercomparison of Aerosol Instrumental Responses Using AEROTRAK, SMPS, and APS in a Simulated Building

In this work, three aerosol instruments were intercompared by using data collected from field campaigns in a simulated building environment during the last quarter of 2020 from October to December at Oak Ridge National Laboratory. The three aerosol instruments—AeroTrak Model 9110, Scanning Mobility Particle Spectrometer (SMPS) 3080L + 3025A, and Aerodynamic Particle Sizer (APS) 3320—were manufactured by TSI Inc. to perform in situ measurements of particle number concentration in the air. These instruments were co-located in one room in which an aerosol generator was used to produce a defined aerosol population for the instruments to sample and detect in each campaign. The SMPS measured aerosol particles with diameters from 0.01 to 0.7 µm, APS measured aerosol particles with diameters from 0.5 to 20 µm, and AeroTrak measured aerosol particles with diameters from 0.1 to 10 µm. The results suggest that although AeroTrak is fast and easy to use, it does not provide measurements comparable with those obtained by SMPS and APS. The differences in particle counts were orders of magnitude in size (i.e., the AeroTrak data were unreasonably small in the tested scenarios). The results clearly indicate that AeroTrak should not be used in ambient applications in which the level of particle concentration is expected to be high. This would cause difficulty to a campaign in which the dilution factor is unknow a priori. The high particle concentration could also lead to an erroneous aerosol size distribution (e.g., a bimodal size distribution was measured as opposed to a single-mode one). The number concentration limit that AeroTrak is expected to run reliably (i.e., with a counting coincidence error less than ±10%) is approximately three to four per cubic centimeter. This suggests that the instrument is best used in a clean room environment, not in an ambient or indoor application, such as the Flexible Research Platform campaigns.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Liquid-like dynamics in a solid-state lithium electrolyte

Superionic materials represent a regime intermediate between the crystalline and liquid states of matter. Despite the considerable interest in potential applications for solid-state batteries or thermoelectric devices, it remains unclear whether the fast ionic diffusion observed in superionic materials reflects liquid-like dynamics or whether the hops of mobile ions are inherently coupled to more conventional lattice phonons. Here we reveal a crossover from crystalline vibrations to relaxational dynamics of ionic diffusion in the superionic compound Li 6 PS 5 Cl, a candidate solid-state electrolyte. By combining inelastic and quasi-elastic neutron-scattering measurements with first-principles-based machine-learned molecular dynamics simulations, we found that the vibrational density of states in the superionic state strongly deviates from the quadratic behaviour expected from the Debye law of lattice dynamics. The superionic dynamics emerges from overdamped phonon quasiparticles to give rise to a linear density of states characteristic of instantaneous normal modes in the liquid state. Further, we showed that the coupling of lattice phonons with a dynamic breathing of the Li+ diffusion bottleneck enables an order-of-magnitude increase in diffusivity. Thus, our results shed insights into superionics for future energy storage and conversion technologies.

25 ENERGY STORAGE↗

DOE OSTI2026

Unconventional polaronic ground state in superconducting LiTi 2 O 4

Geometrically frustrated lattices can display a range of correlated phenomena, ranging from spin frustration and charge order to dispersionless flat bands due to quantum interference. One particularly compelling family of such materials is the half-valence spinel LiB 2 O 4 materials. On the B-site frustrated pyrochlore sublattice, the interplay of correlated metallic behavior and charge frustration leads to a superconducting state in LiTi 2 O 4 and heavy fermion behavior in LiV 2 O 4 . To date, however, LiTi 2 O 4 has primarily been understood as a conventional BCS superconductor despite a lattice structure that could host more exotic ground states. Here, we present a multimodal investigation of LiTi 2 O 4 , combining ARPES, RIXS, proximate magnetic probes, and ab-initio many-body theoretical calculations. Our data reveals a novel mobile polaronic ground state with spectroscopic signatures that underlie co-dominant electron-phonon coupling and electron-electron correlations also found in the lightly doped cuprates. The cooperation between the two interaction scales distinguishes LiTi 2 O 4 from other superconducting titanates, suggesting an unconventional origin to superconductivity in LiTi 2 O 4 . Our work deepens our understanding of the rare interplay of electron-electron correlations and electron-phonon coupling in unconventional superconducting systems. In particular, our work identifies the geometrically frustrated, mixed-valence spinel family as an under-explored platform for discovering unconventional, correlated ground states.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Microscopic Dynamics Controls Coupling and Cluster Formation in Brush Particle Solids

Thermodynamics-based models predict the structure of polymer-grafted nanoparticles (PGNs) as well as their assembly behavior based on geometric parameters such as particle size, degree of polymerization, and density of grafted chains. The role of microscopic polymer dynamics, such as the mobility of repeat units in the melt state, in the evolution of the structure and properties remains unknown. Brillouin light spectroscopy (BLS), due to its capability to concurrently discern the local and global elastic properties of PGN assemblies, enables the probing of microscopic processes, such as brush interdigitation, sensitive to the annealing of the assembly. For poly(methyl methacrylate) (PMMA)-grafted silica (SiO 2 ) PGNs in the dry powder state and annealed above the glass transition temperature, BLS revealed fully reversible local elasticity, indicative of limited interdigitation between adjacent PGNs. This contrasts with polystyrene (PS)−SiO 2 analogs that displayed ready (and irreversible) fusion of brush layers during annealing. The retardation of brush interdigitation in PMMA-grafted systems is surprising, given the similar thermomechanical properties of both polymers, and is rationalized as the consequence of higher friction between PMMA repeats compared to PS. Microscopic dynamics thus has a profound impact on the kinetic path of structure (and property) evolution and thus should be considered during the processing of PGNs into functional hybrid materials.

chemical structure↗

DOE OSTI2026

An Integrated Modeling Framework for Sediment Dynamics During Urban Flooding: Application to Hurricane Harvey in Houston

Floodwater can mobilize and redistribute large volumes of sediment from upland to downstream urban areas, threatening infrastructure, water quality, and ecosystem health. However, existing modeling approaches often fail to capture sediment dynamics in urban floodplains due to the lack of integration between upland hydrological processes and riverine sediment transport. This study presents the first integrated modeling framework that couples the Energy Exascale Earth System Model (E3SM) land component, which simulates runoff and hillslope erosion, with TELEMAC-GAIA, a two-dimensional hydrodynamic and sediment transport model. This framework enables the fully distributed, process-based simulation of high-resolution (as fine as 30 m) sediment dynamics from hillslopes to floodplains. Applied to a highly urbanized watershed in Houston during Hurricane Harvey, this framework reproduced observed water levels at 16 USGS gauges (median R 2 = 0.83 and KGE = 0.78), key sediment dynamics such as sediment transport and deposition processes, and reproduced spatial deposition patterns consistent with LiDAR-derived data. Based on the simulation, we estimate 8.0 million m 3 of event-scale sediment deposition, including 5.7 million m 3 trapped in the flood-control reservoirs and 2.3 million m 3 deposited along major channels and floodplains. Using a representative unit removal cost, this corresponds to an estimated dredging cost of $581 million for total deposition. These results provide a first-order, physically based quantification of Harvey-scale sediment impacts. This study provides a valuable tool for the holistic analysis of sediment dynamics triggered by extreme urban flooding, supporting flood-resilience planning. More broadly, it highlights the importance of integrating physically based hydrological processes for urban flooding and sediment research.

Hurricane Harvey↗

DOE OSTI2024

Visual feedback and guided balance training in an immersive virtual reality environment for lower extremity rehabilitation

Balance training is essential for physical rehabilitation procedures, as it can improve functional mobility and enhance cognitive coordination. However, conventional balance training methods may have limitations in terms of motivation, real-time objective feedback, and personalization, which a virtual reality (VR) setup may provide a better alternative. In this work, we present an immersive VR training environment for lower extremity balance rehabilitation with real-time guidance and feedback. The VR training environment immerses the user in a 3D ice rink model where a virtual coach (agent) leads them through a series of balance poses, and the user controls a trainee avatar with their own movements. Here we developed two coaching styles: positive-reinforcement and autonomous-supportive, and two viewpoints of the trainee avatar: first-person and third-person. The proposed environment was evaluated in a user study with healthy, non-clinical participants (n = 16, 24.4 ± 5.7 years old, 9 females). Our results show that participants showed stronger performance in the positive-reinforcement style compared to the autonomous-supportive style. Additionally, in the third-person viewpoint, the participants exhibited more stability in the positive-reinforcement style compared to the autonomous-supportive style. For viewpoint, participants exhibited stronger performance in the first-person viewpoint compared to third-person in the autonomous-supportive style, while they were comparable in the positive-reinforcement style. We observed no significant effects on the foot height and number of mistakes. Furthermore, we report the analysis of user performance with balance training poses and subjective measures based on questionnaires to assess the user experience, usability, and task load. The proposed VR balance training could offer an interactive, adaptive, and engaging environment and open new potential research directions for lower extremity rehabilitation.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Volumetrics of Hydrogen Storage by Physical Adsorption

Physical adsorption remains a promising method for achieving fast, reversible hydrogen storage at both ambient and cryogenic conditions. Research in this area has recently shifted to focus primarily on the volumetric (H 2 stored/delivered per volume) gains achieved within an adsorptive storage system over that of pure H 2 compression; however, the methodology for estimating a volumetric stored or delivered amount requires several assumptions related to the ultimate packing of the adsorbent material into an actual storage system volume. In this work, we critically review the different assumptions commonly employed, and thereby categorize and compare the volumetric storage and delivery across numerous different porous materials including benchmark metal-organic frameworks, porous carbons, and zeolites. In several cases, there is a significant gain in both storage and delivery by the addition of an adsorbent to the high-pressure H 2 storage system over that of pure compression, even at room temperature. Lightweight, low-density materials remain the optimal adsorbents at low temperature, while higher density, open metal-containing frameworks are necessary for high-density room temperature storage and delivery.

08 HYDROGEN↗

DOE OSTI2025

Understanding Aitken Mode Aerosol Variability over the Southern Ocean and Antarctica: Insights from Cloud Condensation Nuclei Data

Aitken mode aerosol particles play an important role influencing cloud properties and sustenance, acting as a reservoir of potential cloud condensation nuclei against precipitation scavenging. However, there is limited data on Aitken mode aerosols. In this study, we develop a method to estimate Aitken mode aerosol concentrations and size distribution using cloud condensation nuclei measurements (CCN) and κ-Köhler theory. The performance of this method is evaluated using scanning mobility particle sizer (SMPS) data from recent field campaigns to demonstrate its skills and applicability. The method reasonably estimates Aitken- and accumulation-mode aerosol concentrations, achieving correlations of 0.7–0.9 with only modest biases (mean fractional bias within ±23% for Aitken mode and ±34% for accumulation-mode). This method is further applied to measurements collected over the Southern Ocean and Antarctica in recent years from multiple platforms, including ground sites, aircraft, and ships, to derive Aitken and accumulation-mode aerosol concentrations. Using the derived data, we examine the seasonal cycle, latitudinal variations, and vertical distribution of aerosols. Aitken mode aerosol concentrations are elevated over the Southern Ocean and Antarctica during the austral summer similar to the accumulation mode. In the austral summer, the free troposphere has more Aitken mode aerosols and fewer accumulation mode aerosols than the boundary layer, and thus likely serves as an important source of cloud-forming aerosol while also diluting the accumulation mode.

Kang, Litai [University of Washington] (ORCID:0000↗

DOE OSTI2025

A Safe Response to Renewable Energy Hazards

The International Association of Fire Fighters (IAFF) and Underwriters Laboratories, LLC (UL) in conjunction with UL Solutions initiated a joint project in 2022 under an agreement with the United States Department of Energy-Office of Energy Efficiency and Renewable Energy (DOE-EERE). This project focused on two separate and important initiatives related to energy efficiency in residential buildings. Initiative 1: Fire Performance on Energy Efficient Exterior Walls. Initiative 2: Firefighting Tactics in Residential Properties with Building Energy Storage Systems (BESS). The project’s first initiative addresses concerns surrounding new technologies with enhanced, energy-efficient exterior walls installed on residential properties. The concerns of fire rapidly traveling vertically up the exterior of these walls were examined. This addressed a growing concern from the first responder community that many times, the fires on the exterior of residential buildings have already evolved into an attic fire by the time of arrival – making it problematic to address the fire scenario. The test plan for Initiative 1 incorporated a modified version of an American Society for Testing and Materials (ASTM) test method, ASTM E2707, Standard Test Method for Determining Fire Penetration of Exterior Wall Assemblies Using a Direct Flame Impingement Exposure, as the foundation of the research. The test method involved a wall structure intended to represent retrofit construction to evaluate how fire would spread vertically or laterally. The second aspect of the UL-IAFF Project focuses on the fire service response to Residential Battery Energy Storage System (RBESS) incidents. These simulation tests were constructed in the large-scale fire test facility at UL Solutions’ Northbrook, IL campus. A baseline test was conducted that involved a test structure with no batteries—shelving units populated with standardized commodities, representing a typical garage with cellulosic and plastic contents. Three additional tests have been conducted to generate data with the contribution of energy storage system (ESS) batteries to compare fire and explosion hazards against the baseline test. Through this work, fire service tactical considerations can be explored. From the data, the team can determine 1) the visual indicators of a residential fire that has involved an RBESS (or, potentially, other large batteries) and 2) the impact of fire service-initiated ventilation of the structure on the fire conditions and explosion risks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

CACTI ARM Mobile Facility (AMF) Measurements of Ice Nucleating Particles

The dataset comprises measures, using Colorado State University's Ice Spectrometer (IS, an immersion freezing device with a range from 0°C down to -26 to -29°C) of atmosperic ice nucleating particle (INP) concentrations taken on ARM's Mobile Facility (AMF-1) Aerosol Observing System, near Villa Yacanto in central Argentina, during the Cloud, Aerosol, and Complex Terrain Interactions (CACTI) Experiment. A filter sampler was mounted on the AOS trailer (2 m below the AOS inlet). Single-use filter units open to the atmosphere fitted with pre-cleaned and pre-sterilized, 47-mm dia. Nuclepore polycarbonate filters were used. Filters were typically drawn for an 8-hour period, totaling 6000 liters sampled on average. After collection, filters were stored at -20°C until processed. Initial processing to obtain spectra of INP number concentration active via the immersion freezing mechanism versus temperature was conducted using CSU's IS instrument (McCluskey et al., 2018). For measurment of INPs, collected aerosol particles were re-suspended in 7-8 mL of 0.1 µm-filtered deionized (DI) water. Aliquots of each suspension, and serial dilutions, were dispensed into trays which were fit into aluminum blocks in the IS. Samples are cooled at 0.33°C min-1 and the freezing temperatures of wells recorded automatically. Cumulative INP concentrations were determined by first calculating the INPs per mL of suspension based on Vali (1971) and then converting to concentration per standard liter of air using the proportion of the total liquid sample dispensed and the air sample volumes. An aliquot of suspension fro selected samples were also heat treated (95°C for 20 min) to denature and deactivate biological INPs, and another aliquot digested in 10% H2O2 at 95°C under UV-B to remove all organic carbon INPs. McCluskey, C. S., J. Ovadnevaite, M. Rinaldi, J. Atkinson, F. Belosi, D. Ceburnis, S. Marullo, T. C. J. Hill, U. Lohmann, Z. A. Kanji, C. O’Dowd, S. M. Kreidenweis, P. J. DeMott, 2018: Marine and Terrestrial Organic Ice Nucleating Particles in Pristine Marine to Continentally-Influenced Northeast Atlantic Air Masses, Journal of Geophysical Research: Atmospheres, 123, 6196–6212, https://doi.org/10.1029/2017JD028033. Vali, G., 1971: Quantitative evaluation of experimental results on the heterogeneous freezing nucleation of supercooled liquids. J. Atmos. Sci., 28, 402–409.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Graphynes, two-dimensional carbon lattices combining sp 1 and sp 2 hybridized atoms, were predicted theoretically more than three decades ago, but few structures have been realized to date. These carbons are believed to possess remarkable mechanical and electronic properties, including high charge carrier mobilities comparable to those in graphene (10 4 to 10 5 cm 2 V -1 s -1 ). Unlike graphene, certain graphynes are predicted to be intrinsic semiconductors. Among these intriguing structures, γ-graphyne stands out as the structurally simplest and most symmetric sp 1 /sp 2 lattice. γ-Graphyne was first theorized in 1987. In contrast with graphene, γ-graphyne will be a semiconductor with a small band gap suitable for fabrication of electronic devices. This solves one of the fundamental problems of carbon-based electronics, the necessity for inducing a band gap in graphene. γ-Graphyne has the potential to form the basis for the next generation of carbon-based electronics operating at speeds unattainable by traditional silicon chips. Unlike silicon, γ-graphyne is a direct band gap semiconductor, and it will feature exceptional strength comparable to that of other 2D carbon allotropes. Such combination of properties may enable a new generation of highly efficient, ultra-light and flexible solar cells. Despite being a potentially “magical” material, γ-graphyne remained synthetically elusive for over three decades. The primary goals of this project were: (1) Synthesis of bulk γ-graphyne phases through solution-phase 2D polymerizations; (2) Experimental exploration of the physical and chemical properties of γ-graphyne; and (3) Mechanistic and theoretical studies of the novel chemical transformations developed in Goal 1. Common pyrolytic and vapor-deposition methodologies used for the synthesis of graphitic allotropes are unsuitable for graphyne and other sp 1 -contaning structures, as acetylenes readily convert to graphene and amorphous carbon at high temperatures. In contrast, this proposal is based on solution-based 2D polymerization. The major advantages of this approach over the traditional high temperature techniques are the potential to adjust the structure of the material with atomic precision, and the possibility of using structurally complex and relatively fragile repeat units. The outcomes of this research can revolutionize carbon nanotechnology, expanding the field’s structural toolbox beyond primarily graphitic and benzenoid structures. Understanding the chemistry of sp 1 carbon allotropes can lead to entirely new classes of structures with unique properties, including graphyne ribbons, nanotubes, quantum dots, and heterostructures with other 2D materials. Furthermore, the development of reliable and robust synthetic pathways towards periodic covalent molecular sheets with atomically precise structures shall have a profound impact on chemistry and materials science.

2D polymerization↗

DOE OSTI2025

Interface chemistry informs about cathode and anode degradation during fast charging

Here, the aim of this study is to examine the development and makeup of the Solid Electrolyte Interphase (SEI) and Cathode Electrolyte Interphase (CEI) in lithium-ion batteries during rapid charging. Using X-ray photoelectron spectroscopy (XPS) and depth profiling, we investigate the chemical modifications occurring on the electrode surfaces during the initial formation and subsequent fast charge-discharge cycles. Our research shows that the anode's SEI initially comprises a thin layer rich in ketones, which then transforms into a thicker layer dominated by carbonaceous compounds during rapid charging cycles. Following assembly, lithium fluoride (LiF) quickly becomes a key element of the SEI, and its presence continues to grow substantially during the formation cycle, remaining the primary component throughout subsequent cycles. Initially, the cathode forms a thin oxide layer rich in ketones, with no noticeable carbonaceous CEI. The CEI primarily comprises LiF, which experiences an increase during the formation cycle and retains a thin layer of carbon coating after the initial rapid discharge. These findings show how the interphase layers impact the performance and stability of lithium-ion batteries, especially during fast charging for electric vertical take-off and landing (eVTOL) vehicles.

Fast charging↗

DOE OSTI2023

Evaluating the Interplay between Trajectory Segmentation and Mode Inference Error

Travel behavior changes are essential to transportation decarbonization. Travel diaries, consisting of sequences of trips between places, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of Global Positioning System tracking surveys. These algorithms have typically been validated using prompted recall of presegmented trips, thus disregarding the continuity of mode inference. Phone operating systems have adopted battery-conserving techniques, but the resulting data collection errors have not been studied extensively. We introduce a framework to evaluate the accuracy of trip length computations and mode inference by analyzing continuous mode-segmented trajectories for groups of trips. We then use the framework to identify the input data quality and the impact of postprocessing. Our primary inputs to this evaluation are MobilityNet, a public dataset containing information from three artificial timelines covering 15 different travel modes, and sample open-source travel diary creation algorithms from the OpenPATH project. Our framework concretely shows that the variance of the distance error drops from (0.217, 0.0848) to (o.011, 0.0407) (Android, iOS) after postprocessing. Similarly, the weighted F-scores for mode inference increase from (0.25, 0.29) to (0.60, 0.74) (iOS, Android) between random forest and geographic information system-based models. We hope that this standardized method will be adapted to evaluate other, potentially proprietary, travel diary algorithms. Finally, the results can be used to understand and improve the state of the art in the travel diary creation field.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

Learning electric vehicle driver range anxiety with an initial state of charge-oriented gradient boosting approach

This manuscript focuses on the modeling of electric vehicle (EV) driver’s range anxiety, a fear that a vehicle does not have sufficient range, or state of charge (SOC) of the battery pack, to reach its destination and would strand its occupants. Despite numerous research studies on the modeling of charging behaviors, modeling efforts to understand at what battery percentages do EV drivers charge their vehicles, and what are the associated contributing factors, are rather limited. To this end, an ensemble learning model based on gradient boosting is developed. The model sequentially fits new predictors to new residuals of the previous prediction and, then, minimizes the loss when adding the latest prediction. A total of 18 features are defined and extracted from the multisource data, which cover information on driver, vehicles, stations, traffic conditions, as well as spatial-temporal context information of the charging events. The analyzed dataset includes 4.5-year’s charging event log data from 3,096 users and 468 public charging stations in Kansas City Missouri, and the macroscopic travel demand model maintained by the metropolitan planning organization. Here, the result shows the proposed model achieved a satisfactory result with a R square value of 0.54 and root mean square error of 0.14, both better than multiple linear regression model and random forest model. To reduce range anxiety, it is suggested that the priorities of deploying new charging facilities should be given to the areas with higher daily traffic prediction, with more conservative EV users or that are further from residential areas.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Sedimentation and shear-induced dynamics of spheroids in fluids with spatial viscosity variations

A generalized reciprocal theorem is used to relate the force and torque induced on a particle in an inertia-less fluid with small variation in viscosity to integrals involving Stokes flow fields and the spatial dependence of viscosity. These resistivity expressions are analytically evaluated using spheroidal harmonics and then used to obtain the mobility of the spheroid during sedimentation, and in linear flows, of a fluid with linear viscosity stratification. The coupling between the rotational and translational motion induced by stratification rotates the spheroid’s centerline, creating a variety of rotational and translational dynamics dependent upon the particle’s aspect ratio, κ, and the component of the stratification unit vector in the gravity direction, d g . Spheroids with 0.55 ⪅ κ ⪅ 2.0 exhibit the largest variety of settling behaviors. Interestingly, this range covers most microplastics and typical microorganisms. One of the modes include a stable orientation dependent only on κ and d g , but independent of initial orientation, thus allowing for the potential control of settling angles and sedimentation rates. In a simple shear flow, cross-streamline migration occurs due to the stratification-induced force generated on the particle. Similarly, a particle no longer stays at the stagnation point of a uniaxial extensional flow. While fully analytical results are obtained for spheroids, numerical simulations provide a source of validation. These simulations also provide additional insights into the stratification-induced force- and torque-producing mechanisms through the stratification-induced stress, which is not accessed in the reciprocal theorem-based analytical calculations.

Geophysical and Geological Flows: Stratified flows↗