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DOE OSTI2025

Infrared spectral signatures of interfacial water at TiO 2 –electrolyte interfaces from deep potential molecular dynamics

Vibrational spectroscopy is a powerful tool for probing water at oxide–electrolyte interfaces, but its molecular interpretation can be challenging. Here, we employ deep potential long-range molecular dynamics simulations with layer-resolved spectral analysis to investigate the microscopic origins of the infrared (IR) response of water at the interface with anatase TiO 2 (101), a prototypical oxide surface. The calculated interfacial spectra exhibit characteristic modifications compared to bulk water IR spectra, including enhanced intensities, a red shifted and broadened stretching band, and a higher-frequency shoulder, in qualitative agreement with experiments. Spectral decomposition shows that these signatures originate mainly from the first interfacial water layer, dominated by surface-bound H 2 O at Ti 5C sites, with secondary contributions from the second layer. A moderate salt concentration (0.4 M NaCl) leaves both the interfacial structure and the spectra essentially unchanged, while tuning the pH strongly modulates the spectral intensity. We establish a scaling relation linking the spectral intensity to the surface water dissociation fraction and the dipole moment, both governed by interfacial electric fields. These findings provide a microscopic framework for interpreting IR spectra of oxide–electrolyte interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

ATcT — Active Thermochemical Tables Python Interface

SF-25-140 atct is a lightweight, Python client for the ATcT v1 API that enables programmatic access to high-accuracy thermochemical data and turnkey reaction-enthalpy analysis. The package implements full v1 endpoint coverage (species lookup by ATcT ID, name, formula, SMILES, InChI, CAS RN; covariance queries; health checks) with robust error handling, retries, and environment-based configuration for local/production endpoints. Beyond data retrieval, atct provides rigorously implemented reaction calculators that propagate uncertainties via either (i) a conventional independent-errors method (0 K or 298.15 K) or (ii) covariance-aware propagation using provided covariances at 298.15 K. Typed data classes ensure transparent, reproducible data structures and carry ATcT Thermochemical Network (TN) version identifiers for provenance. Dual import paths and comprehensive examples facilitate integration into research pipelines, enabling reproducible thermochemical calculations, automated validation, and downstream method development.

Bross, DavidHamilton [Argonne National Laboratory ↗

DOE OSTI2026

Plasticizer-Free Gradient-Crosslinked Polyurethane Electrolyte for Room-Temperature Solid-State Lithium Batteries

Polymer-based solid-state electrolytes are promising for next-generation lithium metal batteries, yet their limited ionic conductivity and mechanical stability at ambient conditions remain key challenges. Herein, we report a novel gradient crosslinked polymer electrolyte (PU/PUA/PU) synthesized via a sequential in situ UV-curing process that integrates a mechanically robust polyurethane acrylate (PUA) core with soft linear polyurethane (PU) interfaces. This all-solid membrane operates without any liquid plasticizer and the interfacial PU layers ensure low interfacial resistance and intimate electrode contact, while the PUA core provides enhanced dimensional stability and dendrite suppression. As a result, the gradient electrolyte delivers an impressive ∼2.6 × 10 −4 S cm −1 ionic conductivity at 25 °C (two orders of magnitude higher than conventional PEO) and remains electrochemically stable >5 V (vs Li + /Li). Structural analysis confirms the formation of a well-defined crosslinked network with suppressed crystallinity and expanded interchain spacing. Electrochemical impedance spectroscopy (EIS) and linear sweep voltammetry (LSV) further validate these properties. When applied in a Li||NMC811 cell, the PU/PUA/PU electrolyte delivers stable cycling with high capacity at both 60 °C and 25 °C, demonstrating its potential for room-temperature solid-state battery applications without reliance on plasticizers or heating. In conclusion, this gradient design offers a practical path toward ambient-condition operation of solid-state lithium batteries, providing a paradigm for overcoming the traditional trade-off between ionic conductivity and mechanical robustness.

25 ENERGY STORAGE↗

DOE OSTI2025

VUV Photoionization Dynamics and Reactivity of Heterogeneous Water Clusters

This feature focuses on bridging isolated water and bulk water studies. It assembles experiments and theory on water clusters, mainly probed by vacuum ultraviolet (VUV) radiation, and summarizes what the effects are of intermolecular interactions on both the spectroscopy and the VUV-induced processes in water. In particular, it highlights studies of heterogeneous water clusters─those incorporating other molecular species such as naphthalene, methane, formic acid, and glycerol─which serve as model systems to investigate the fundamental roles of water in hydrogen bonding networks, proton transfer, and astrochemical processes. These mixed clusters provide a platform to revisit the stability of protonated water clusters and compile observations of ionization-induced structural rearrangements and fragmentation, especially in systems involving hydroxyl-rich cosolvents. This feature then explores energy transfer mechanisms in molecular clusters, following VUV photoexcitation. It concludes with potential future directions. First, we investigate excited-state dynamics in molecular clusters through direct probing, complementing the synchrotron studies discussed here. Second, exploring gas-phase molecule evaporation from confined spaces and interfaces using advanced spectroscopic techniques sheds light on these ubiquitous, yet currently debated, molecular processes.

Cluster chemistry↗

DOE OSTI2025

Controlling matric potential in microfluidics to examine microbial dynamics in unsaturated porous media

The use of microfluidics for the study of soil microbial ecology is an emerging field. Most microfluidic studies of biological systems, however, have been performed under fully saturated conditions that are not representative of natural soil. Therefore, while microfluidics offer many unique capabilities that other methodologies cannot, they are not currently suited to address the effects of matric potential, an important variable defining the microbial moisture niche. Here, a methodology is presented that allows the user to control the aqueous conditions within microfluidic networks by manipulating matric potential using a hanging water column. The method relies on hydrophilic surface treatment of the microfluidic device using polyvinyl alcohol (PVA) and incorporating a bed of small pores at the network boundaries, which serve as a porous ceramic plate analogue (PPA). The method was validated on a simple capillary bundle and then on a more complex pore network. A water retention curve, exhibiting hysteresis, was generated for the pore network over a narrow matric potential range of 0 to – 5 kPa. Both the drainage and wetting curves were reproducible, as were the spatial configuration and the number of fragmented moisture niches in the pore network, particularly on the drainage curve. In contrast, the wetting curve exhibited greater variability in spatial configuration due to the “ink bottle effect,” where capillarity was interrupted by wider pore bodies. Ultimately, the methodology provides realistic pore-scale moisture conditions that can be easily manipulated and maintained, enabling new opportunities to explore soil biophysics and microbial biogeography in unsaturated porous media. As a brief example, images showing the localization of fluorescently tagged Pantoea sp. YR343 at −4.3 kPa are presented, highlighting bacterial distributions in water films and air-water interfaces.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Soil microbial ecology and microbiome-metabolite linkages improve understanding of ecosystem states along terrestrial-aquatic interfaces

Coastal soils are dynamic systems where unique microbial niches are shaped by the intensity and duration of flooding between the terrestrial and aquatic boundaries of the terrestrial-aquatic interface (TAI). We aimed to understand the soil microbial community (16S rRNA gene) along the TAIs of a freshwater versus estuarine region and how it relates to organic matter (OM, via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry). We studied the TAI gradients along a transect from upland (forested), transition (stressed forest), to wetland at three sites in each of the Lake Erie (freshwater) and Chesapeake Bay (estuarine) regions. Microbial communities differed significantly by region, transect position, and site. Contrary to expectations, given their dynamic hydrologies, transitions represented midpoints in microbial richness and diversity. We identified a core microbiome conserved across all transect positions within a region, highlighting potential microbial functions most resilient to environmental change. Indicator taxa unique to each transect position defined specific niches shaped by soil biogeochemistry. Co-expression networks of feature-level β-nearest-taxon indices revealed positive relationships in bacterial and OM feature contributions to community assembly. Our study provides critical insights into microbial communities at the forefront of hydrological changes in coastal areas that connect the land to lakes and oceans and remain vulnerable to changing weather patterns.

coastal ecosystems↗

DOE OSTI2024

Elucidating the role of Cr migration in Ni-Cr exposed to molten FLiNaK via multiscale characterization

Structural materials used in nuclear reactor environments are subjected to coupled extremes such as high temperature, irradiation, and corrosion which act in concert to degrade their functional performance. Connecting alloy microstructure such as grain boundaries, and accumulating point defects with corrosion attack and pore morphology is critical to understanding underlying mechanisms. We uncover the compositional variations and morphology at multiple length scales in corrosion-damaged Ni-Cr alloy after exposure to oxidants in molten fluoride salts. A complex network of dense corrosion pores is detected by surface-level SEM observations. The corrosion pores take on a 1-dimensional morphology and are enriched with Ni and depleted of Cr 1–5 µm from the pore surface. STEM-EDS and 4D-STEM strain maps acquired simultaneously highlight the local variations in composition and structure of a ≤ 200 nm Cr-rich layer identified from a cross-section taken at the bottom of an isolated corrosion pore between the Ni-Cr alloy matrix and the embedded salt. However, the absence of an observed interface between the Ni-Cr alloy matrix and the FCC-structured Cr-rich layer suggests that Cr plating from the salt did not transpire. These findings support a proposed Cr lattice diffusion mechanism rather than Cr-precipitation from the salt to accommodate temperature transient conditions during sample cooling. Through the development of a 1D phase field model, these results are rationalized by formation energies for the Ni- and Cr-oxidation into the molten salt. This study reveals the locally altered microstructure caused by high temperature corrosion in non-steady-state molten salt nuclear reactor environments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Investigation of the Mechanical Degradation of Zinc-Based Cold Spray Coatings for Steel Pipelines

Internal corrosion in wet natural gas is a big challenge in the oil and gas industry due to corrosive constituents such as carbon dioxide (CO2), hydrogen sulfide (H2S), other forms of sulfur, and water in the gas stream. To mitigate internal corrosion, zinc-based cold spray coatings were designed for use in natural gas pipelines to increase the lifespan of the pipeline network. However, one of the requirements in designing internal coatings is the resistance of the coatings to mechanical forces applied on the pipeline's internal wall during pigging operations. These forces are primarily compressive and shear/friction forces. This study examines material properties that must be considered when evaluating mechanical considerations. To determine the viability of the developed coatings with respect to the shear/friction forces, the shear adhesion and wear resistance of the materials have been evaluated. Shear adhesion testing was performed with modified clevises to determine the shear stress required to cause adhesion failure at the coating/substrate interface. Scanning electron microscopy was utilized to characterize the interfaces after failure. Wear testing was performed on coatings and pipeline materials utilizing pin-on-drum testing. These tests display the stress limitations and wear that the coatings can tolerate from pigging.

mechanical degradation↗

DOE OSTI2024

INSPIRED: Inelastic neutron scattering prediction for instantaneous results and experimental design

Inelastic neutron scattering (INS) has unique advantages in probing how atoms vibrate and how the vibrations propagate and interact. Such dynamic information is crucial in understanding various material properties, from heat capacity, thermal conductivity, phase transitions, and chemical reactions to more exotic quantum behavior. The analysis and interpretation of the INS spectra often start from a model structure of the sample, followed by a series of calculations to obtain the simulated spectra to compare with experiments. The conventional way to perform such calculations usually requires significant time, computing resources, and specialized expertise. Here, we present a new program named INSPIRED (Inelastic Neutron Scattering Prediction for Instantaneous Results and Experimental Design), which enables users to perform rapid INS simulations in several different ways on their personal computers in just a few clicks, with the crystal structure as the only input file. Specifically, the users can choose a pre-trained symmetry-aware neural network (coupled with an autoencoder) to predict the phonon density of states (DOS), 1D S(E) and 2D S(|Q|,E) spectra for any given structure. One can also choose an existing density functional theory (DFT) calculation from a database (containing over 12,000 crystals), and quickly obtain the simulated INS spectra for single crystals and powders. It is also possible to use pre-trained universal machine learning force fields to relax a given crystal structure, calculate the phonon dispersion and DOS, and, subsequently, the INS spectra. All these functions are implemented with a PyQt graphic user interface. Finally, we expect these new tools will benefit broad user communities and significantly improve the efficiency of experiment design, execution, and data analysis for INS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Molecular transport enhancement in pure metallic carbon nanotube porins

Nanofluidic channels impose extreme confinement on water and ions, giving rise to unusual transport phenomena strongly dependent on the interactions at the channel–wall interface. Yet how the electronic properties of the nanofluidic channels influence transport efficiency remains largely unexplored. Here we measure transport through the inner pores of sub-1 nm metallic and semiconducting carbon nanotube porins. We find that water and proton transport are enhanced in metallic nanotubes over semiconducting nanotubes, whereas ion transport is largely insensitive to the nanotube bandgap value. Molecular simulations using polarizable force fields highlight the contributions of the anisotropic polarizability tensor of the carbon nanotubes to the ion–nanotube interactions and the water friction coefficient. We also describe the origin of the proton transport enhancement in metallic nanotubes using deep neural network molecular dynamics simulations. Finally, these results emphasize the complex role of the electronic properties of nanofluidic channels in modulating transport under extreme nanoscale confinement.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

CONTROL AND DATA ACQUISITION IN A CYBER-PHYSICAL MIDSTREAM TESTBED

This thesis presents the development of a laboratory-scale cyber–physical midstream pipeline testbed designed to address this gap and support research in industrial control systems security. The platform integrates pumps, valves, sensors, programmable logic controllers (PLCs), and a human–machine interface (HMI) to emulate the monitoring and control architecture of real pipeline operations. The physical process is implemented as a closed-loop liquid circulation system designed to replicate flow behavior characteristic of midstream pipeline infrastructure. The testbed enables real-time data acquisition of key process variables, including flow rate and pressure facilitating the generation of datasets representative of normal pipeline operation. A threat model encompassing common ICS attack vectors was developed, including sensor spoofing, command injection, false data injection, denial-of-service attacks, and relay manipulation. Multiple attack scenarios were implemented and evaluated to demonstrate how cyber intrusions targeting sensors, actuators, networks, and software propagate into measurable physical consequences in pipeline flow and pressure. The developed platform serves as a practical, cost-effective environment for experimentation, education, and future cybersecurity research in midstream pipeline systems.

42 ENGINEERING↗

DOE OSTI2025

Adhesively Bonded Copper and Polyimide for Flexible Printed Circuit Boards: A Data-Driven Degradation Study Under Accelerated Aging

The long-term durability of polyimide laminated adhesive based flexible printed circuit boards (PCBs) is critical to the microelectronics industry. The interface of the adhesive layer binding the polyimide and copper layers is particularly vulnerable since decreased bonding strength can lead to deadhesion, performance loss, and premature device failure. Here, in this study, adhesive-bonded polyimide and copper samples are subjected to 1000 h of damp heat exposure (85 °C/85%RH) to evaluate the impact of moisture and copper inclusion on the adhesive bonding performance. Significant copper diffusion through the adhesive layer is observed, which, combined with moisture uptake, is found to substantially weaken interfacial adhesion in copper-containing samples, thereby reducing device lifetime. Observed surface and bulk material changes are correlated to adhesion strength using the network structural equation modeling (netSEM) approach, resulting in a robust predictive model of performance degradation based on measurable materials properties.

Chemistry↗

DOE OSTI2026

Microstructure, Transport, and Mechanics of Compacted Clay Simulated at the 0.1 μm Scale (1400 Smectite Clay Particles) Using a Coarse-Grained Model with Explicit Counterions

Clay-rich geomaterials play a critical role in many subsurface systems. The macroscale properties of these materials (low permeability, high ionic conductivity, high swelling pressure, etc.) are sensitive to molecular-level adsorption and hydration interactions at clay−water interfaces. Efforts to develop multiscale simulation approaches to predict these properties reveal a scale gap between atomistic simulations (typically limited to systems smaller than 10 nm) and continuum-scale models (which use computational grid elements with dimensions ≳ 10 μm). In this study, we present a coarse-grained (CG) framework that partly bridges this gap by simulating compacted smectite clay assemblages with dimensions of 0.1 μm containing 1,400 clay particles across a range of dry densities (1,050 to 1,850 kg·m −3 ) and Na/Ca counterion compositions (Na fraction ranging from 0.2 to 1). The simulated systems, along with their reconstructed binary three-dimensional pore networks, are used to evaluate the microstructure, pore size distribution, tortuosity, ion diffusivity, and swelling pressure of compacted smectite clay. Results show that our approach captures important features of the mesoscale heterogeneity of compacted clays, including tactoid formation, hierarchical porosity, and anisotropic pore networks. Results also reveal how compaction and counterion composition govern emergent behaviors, including dominant pore sizes, directional transport, and electrochemical response. This work highlights the potential of CG simulations to bridge molecular and continuum scales and to advance geotechnical and environmental applications involving clay-rich materials as well as related nanoporous media such as geopolymers and calcium-silicate-hydrate. However, the results also suggest that accurate prediction of certain microstructural and mechanical properties (e.g., swelling pressure) may require even larger-scale systems on the order of 1 μm.

02 PETROLEUM↗

DOE OSTI2024

Defined synthetic microbial communities colonize and benefit field-grown sorghum

The rhizosphere constitutes a dynamic interface between plant hosts and their associated microbial communities. Despite the acknowledged potential for enhancing plant fitness by manipulating the rhizosphere, the engineering of the rhizosphere microbiome through inoculation has posed significant challenges. These challenges are thought to arise from the competitive microbial ecosystem where introduced microbes must survive, and the absence of adaptation to the specific metabolic and environmental demands of the rhizosphere. Here, in this study, we engineered a synthetic rhizosphere community (SRC1) with the anticipation that it would exhibit a selective advantage in colonizing the host Sorghum bicolor, thereby potentially fostering its growth. SRC1 was assembled from bacterial isolates identified either for their potential role in community cohesion through network analysis or for their ability to benefit from host-specific exudate compounds. The growth performance of SRC1 was assessed in vitro on solid media, in planta under gnotobiotic laboratory conditions, and in the field. Our findings reveal that SRC1 cohesion is most robust when cultivated in the presence of the plant host under laboratory conditions, with lineages being lost from the community when grown either in vitro or in a native field setting. We establish that SRC1 effectively promotes the growth of both above- and below-ground plant phenotypes in both laboratory and native field contexts. Furthermore, in laboratory conditions, these growth enhancements correlate with the transcriptional dampening of lignin biosynthesis in the host. Collectively, these results underscore the potential utility of synthetic microbial communities for modulating crop performance in controlled and native environments alike.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

A Compact Monolithic Electro-Optic Package for Quantum Microwave-to-Optical Transduction

We present a novel quantum transduction package that integrates a macroscopic electro-optic crystal into a compact, monolithic assembly designed for superconducting quantum processors. The device provides an efficient and scalable interface between microwave and optical domains while preserving cryogenic compatibility. We performed full-wave and quantum dynamical simulations to assess the performance of the hybrid system, focusing on the interaction between a transmon-based microwave cavity and the crystal’s and cavity low-frequency microwave mode. The transmon operates both as an ancilla for the QPU and as a nonlinear element enabling four-wave mixing between cavity and electro-optic crystal microwave fields. Our results indicate that this architecture can coherently mediate quantum information transfer from the cavity to the electro-optic mode, offering a promising platform for on-chip quantum transduction within superconducting quantum networks.

Reineri, Alessandro [Fermilab] (ORCID:000000016175↗

DOE OSTI2026

A Compact Monolithic Electro-Optic Package for Quantum Microwave-to-Optical Transduction

Reineri, Alessandro [Fermilab] (ORCID:000000016175↗

DOE OSTI2024

Single-Shot Readout and Weak Measurement of a Tin-Vacancy Qubit in Diamond

The negatively charged tin-vacancy center in diamond (SnV − ) is an emerging platform for building the next generation of long-distance quantum networks. This is due to the SnV − ’s favorable optical and spin properties including bright emission, insensitivity to electronic noise, and long spin coherence times at temperatures above 1 K. Here, we demonstrate measurement of a single SnV − electronic spin with a single-shot readout fidelity of 87.4%, which can be further improved to 98.5% by conditioning on multiple readouts. In the process, we develop understanding of the relationship between strain, magnetic field, spin readout, and microwave spin control. We show that high-fidelity readout is compatible with rapid microwave spin control, demonstrating a favorable parameter regime for use of the SnV − center as a high-quality spin-photon interface. Finally, we use weak quantum measurement to study measurement-induced dephasing; this illuminates the fundamental interplay between measurement and decoherence in quantum mechanics, and provides a universal method to characterize the efficiency of color-center spin readout. Taken together, these results overcome an important hurdle in the development of the SnV − -based quantum technologies and, in the process, develop techniques and understanding broadly applicable to the study of solid-state quantum emitters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Residential Vehicle-to-Home Backup Power Capabilities: Key Findings from a ComEd Beneficial Electrification R&D Pilot

This report summarizes key findings from a collaborative technical study of residential, non-grid-tied vehicle-to-home (V2H) backup power systems in Commonwealth Edison’s (ComEd’s) service territory. The work integrates (1) a feeder-level technoeconomic analysis (TEA) using historical outage-event data and simulated electric-vehicle (EV) driving/charging profiles to estimate potential reliability and customer interruption-cost impacts under V2H and vehicle-to-grid (V2G) adoption scenarios; (2) controlled laboratory performance testing of a representative V2H backup ecosystem to characterize transfer-to-backup behavior, sustained power delivery, efficiency trends, and repeatable reliability limitations; and (3) a cybersecurity assessment aligned with NIST Cybersecurity Framework (CSF) 2.0 and ISO/SAE 21434 to evaluate interface-level risk drivers and identify program-relevant mitigations. Results indicate that V2H can provide measurable resilience value, but outcomes are strongly context dependent on outage patterns and the share of events that are “V2H-applicable.” Typical transfer-to-backup behavior clustered on the order of minutes, but rare long-delay edge cases were observed (including an event approaching 30 minutes) and should be treated as a reliability risk. High-power testing showed that peak-rated output is not necessarily continuously deliverable; stable operation may require operation below nameplate ratings and attention to thermal and installation constraints. The cybersecurity assessment highlights a broad attack surface spanning commissioning, home networks, embedded services, and cloud/OTA pathways, motivating minimum controls for secure onboarding, signed updates, patch cadence, and coordinated vulnerability response for any scaled deployment.

24 POWER TRANSMISSION AND DISTRIBUTION↗