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DOE OSTI2025

High-resolution characterization of ceramic-metal interface of TiN coating on ferritic-steels for nuclear application

Advanced fuel cladding is critical for fast reactors, offering sufficient thermal conductivity, mechanical and dimensional stability and radiation tolerance of the cladding base material. Additionally, it must provide corrosion resistance and high temperature coolant compatibility on the cladding outer surface, as well as chemical stability on the cladding inner wall against fuel cladding chemical interaction (FCCI). TiN ceramic coating has been considered an effective diffusion barrier for inner and outer cladding-walls for enhanced performance. The TiN-metal interface microstructure and chemistry play a critical role in coating bond strength and integrity under harsh conditions. High-resolution transmission electron microscopy characterization of ceramic-metal interface at atomic resolution in unirradiated, irradiated and thermal cycled conditions were performed. The interface remained intact after irradiation up to 200 dpa or thermal cycling five times up to 550 °C. In conclusion, this work discusses the potential impact of these results on coating performance and design for advanced claddings.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗

DOE OSTI2025

Effect of Ambient Organic Acids on the Water Structure at ${\rm TiO}_{2}$ Interfaces

A molecular-level understanding of the effects of ambient organic compounds on the wettability of titanium dioxide ( ${\rm TiO}_{2}$ ) surfaces is relevant to many of its energy-related and environmental applications. Herein, we focus on two common atmospheric carboxylic acids, formic and acetic acid, and characterize their adsorption/ desorption at the aqueous interfaces of anatase and rutile ${\rm TiO}_{2}$ using molecular dynamics with an ab initio deep neural network potential. Our simulations show that these acids prefer to be localized in the interfacial water layers close to the ${\rm TiO}_{2}$ surface where they are stabilized by the interaction/exchange of their acid proton with a surface oxygen, rather than chemisorb at the surface Ti sites by displacing the adsorbed water. Notably, these acids make the surface of anatase hydrophobic, whereas the larger fraction of adsorbed water dissociation can offset their effect on rutile. Furthermore, these results provide a picture where carboxylic acids control the wettability of ${\rm TiO}_{2}$ largely through acid-base chemistry at the interface rather than chemisorption on the oxide surface, a finding that can help improve the design of self-cleaning surfaces and photocatalytic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗

DOE OSTI2026

A New Electrode Paradigm Enabled by Co-Axial Electrospinning

A conventional electrode in a polymer electrolyte membrane fuel cell (PEMFC) often imposes competing requirements on the ionomer, which must enable efficient proton conduction while allowing sufficient oxygen transport. To address these material-level requirements, a co-axial electrospun electrode comprising of a pristine ionomer core and a multifunctional platinum-carbon-ionomer shell is introduced. By decoupling proton and oxygen transport pathways, this architecture enables independent tailoring of core and shell chemistries and their interfaces. The core-shell structure of the electrospun fibers is confirmed by microscopy, while electrochemical and transport properties are quantified using electrochemical impedance spectroscopy and limiting-current diagnostics. The co-axial fibers in their current version meet or exceed the performance of conventional ultrasonically sprayed electrode at relative humidities above 75%, enabled by improvements in non-Fickian diffusion processes. This work establishes co-axial electrospun electrodes as a versatile platform for advanced PEMFC electrodes and a wide range of electrochemical applications, including CO2 electrolysis, water electrolysis, and critical mineral separations.

08 HYDROGEN↗

DOE OSTI2025

Deciphering coulombic loss in lithium-ion batteries and beyond

Lithium-ion batteries are pivotal for modern energy storage, yet accurately predicting their lifespan remains a critical challenge. While descriptors like coulombic efficiency are widely used to assess battery longevity, the unclear physical origins of coulombic losses cause semi-quantitative correlation with capacity, complicating battery development. Here, we combine high-precision leakage current and open-circuit-voltage measurements with charge conservation principles to explore microscopic charge consumptions at electrode-electrolyte interfaces across diverse chemistries. We demonstrate that coulombic loss arises from a synergy between local charge neutrality and global charge compensation, reconciling its quantitative correlation to capacity. Contrary to conventional assumptions equating coulombic loss with irreversible capacity loss, this framework resolves systematic overestimations and paradoxical phenomena in existing chemistries. Our findings establish physics-informed criteria for accelerated lifespan evaluation and guide rational design of long-life lithium-ion batteries and beyond.

Batteries↗

NASA NTRS1979

A proposal concerning the origin of life on the planet earth

It is proposed that, contrary to the widely accepted Oparin thesis, life on earth arose not in the oceans but in the earth's atmosphere. Difficulties of the Oparin thesis relating to the nonbiological nature of prebiotic evolution are discussed, and autotrophic, photosynthetic cells are proposed as the first living organisms to emerge, thus avoiding these difficulties. Recent developments in the geology of the earth at the time of the emergence of life are interpreted as requiring the absence of liquid surface water, with water partitioned between a molten crust and a dense, CO2-rich atmosphere, similar to the present state of Venus. Biochemistry in such an atmosphere would be primarily membrane chemistry on the interfaces of atmospheric salt water droplets, proceeding at normal temperatures without the absorption of electrical discharges or UV light. Areas not sufficiently accounted for by this scenario include the development of genetic organization and the breaking of the runaway greenhouse condition assumed.

Woese, C. R.↗

NASA NTRS1985

Tough composite materials: Recent developments

The present volume broadly considers topics in composite fracture toughness and impact behavior characterization, composite system constituent properties and their interrelationships, and matrix systems' synthesis and characterization. Attention is given to the characterization of interlaminar crack growth in composites by means of the double cantilever beam specimen, the characterization of delamination resistance in toughened resin composites, the effect of impact damage and open holes on the compressive strength of tough resin/high strain fiber laminates, the effect of matrix and fiber properties on compression failure mechanisms and impact resistance, the relation of toughened neat resin properties to advanced composite mechanical properties, and constituent and composite properties' relationships in thermosetting matrices. Also treated are the effect of cross-link density on the toughening mechanism of elastomer-modified epoxies, the chemistry of fiber/resin interfaces, novel carbon fibers and their properties, the development of a heterogeneous laminating resin, solvent-resistant thermoplastics, NASA Lewis research in advanced composites, and opportunities for the application of composites in commercial aircraft transport structures.

Vosteen, L. F.↗

DOE OSTI2025

Status Report on the Development of Cladding Inner-wall and Outer-wall Coatings

Advanced cladding is critical for nuclear reactors with enhanced performance in radiation tolerance, neutron transparency and reactor safety. Using advanced cladding will ensure the adequate thermal conductivity and mechanical stability of the cladding base material, corrosion resistance and high-temperature coolant compatibility of the cladding surface, and chemical stability in the cladding inner wall against fuel cladding chemical interaction (FCCI). An innovative cladding with a three-layer structure (i.e., a modified outer surface, a robust clad base material, and a modified inner wall) promises to meet all these requirements. In this status report, the initial efforts on the development of cladding inner-wall and outer-wall coatings are summarized. The activities covered in this report are (1) High-resolution TEM studies of TiN/HT-9 interface atomic structure and chemistry after ion irradiation, (2) High-resolution TEM studies of TiN/14YWT ODS interface atomic structure after thermal cycling, (3) Inner-wall TiN coating for an experimental 14YWT ODS cladding, and (4) Corrosion test of TiN coated Ziracloy-4 bar samples.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Time-resolved electrical potential pump – X-ray photoelectron spectroscopy probe developments for investigating dynamic processes occurring at electrochemical interfaces

Electrode–electrolyte interfaces are of critical importance in several fields, including renewable energy, corrosion, and environmental chemistry. However, investigating these interfaces under operational conditions poses considerable challenges due to the limitations of the instrumentation employed. While recent advancements in in situ and operando techniques have enhanced our comprehension of the steady-state properties of solid-liquid interfaces, the dynamic behaviors of these systems remain inadequately explored. This study introduces a time-resolved X-ray photoelectron spectroscopy (XPS) technique designed to capture transient reaction intermediates and charging dynamics at electrified interfaces. The presented proof-of-principle study demonstrates that electrochemical processes, represented by an equivalent electrical circuit (EEC) model, can be probed and understood using square wave voltage pulses of a potentiostat synchronized to the modified data acquisition of an XPS setup. This method offers a valuable alternative to traditional pump–probe techniques, facilitating the investigation of a broader range of electrochemical systems. A dedicated software package for analyzing time- and energy-resolved XPS with a focus on extracting parameters of the EEC is geared towards benchmarking different EECs in future real-world electrochemical experiments.

Electrochemistry↗

DOE OSTI2024

Dynamical Janus Interface Design for Reversible and Fast-Charging Zinc–Iodine Battery under Extreme Operating Conditions

Aqueous zinc (Zn) iodine (I 2 ) batteries have emerged as viable alternatives to conventional metal-ion batteries. However, undesirable Zn deposition and irreversible iodine conversion during cycling have impeded their progress. Here, to overcome these concerns, we report a dynamical interface design by cation chemistry that improves the reversibility of Zn deposition and four-electron iodine conversion. Due to this design, we demonstrate an excellent Zn-plating/-stripping behavior in Zn||Cu asymmetric cells over 1000 cycles with an average Coulombic efficiency (CE) of 99.95%. Moreover, the Zn||I 2 full cells achieve a high-rate capability (217.1 mA h g –1 at 40 A g –1 ; C rate of 189.5C) at room temperature and enable stable cycling with a CE of more than 99% at -50 °C at a current density of 0.05 A g –1 . In situ spectroscopic investigations and simulations reveal that introducing tetraethylammonium cations as ion sieves can dynamically modulate the electrode–electrolyte interface environment, forming the unique water-deficient and chloride ion (Cl – )-rich interface. Such Janus interface accounts for the suppression of side reactions, the prevention of ICl decomposition, and the enrichment of reactants, enhancing the reversibility of Zn-stripping/-plating and four-electron iodine chemistry. This fundamental understanding of the intrinsic interplay between the electrode–electrolyte interface and cations offers a rational standpoint for tuning the reversibility of iodine conversion.

25 ENERGY STORAGE↗

DOE OSTI2025

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Numerical study of supersonic combustors by multi-block grids with mismatched interfaces

A three dimensional, finite rate chemistry, Navier-Stokes code was extended to a multi-block code with mismatched interface for practical calculations of supersonic combustors. To ensure global conservation, a conservative algorithm was used for the treatment of mismatched interfaces. The extended code was checked against one test case, i.e., a generic supersonic combustor with transverse fuel injection, examining solution accuracy, convergence, and local mass flux error. After testing, the code was used to simulate the chemically reacting flow fields in a scramjet combustor with parallel fuel injectors (unswept and swept ramps). Computational results were compared with experimental shadowgraph and pressure measurements. Fuel-air mixing characteristics of the unswept and swept ramps were compared and investigated.

Moon, Young J.↗

DOE OSTI2025

Polyethylene Glycol Surface Modification and Polythiophene Side-Chain Chemistry: A Combined Strategy toward High-Capacity Lithium-Ion Battery Anodes

In the development of high-capacity lithium-ion batteries (LIBs), the combined optimization of active material interfaces and polymer binder chemistry plays a critical role in improving electrode performance and longevity. This work explores a dual design strategy incorporating polyethylene glycol (PEG) surface modification and carboxylated polythiophene side-chain tailoring to enhance the electrochemical behavior of magnetite (Fe 3 O 4 )-based anodes. PEG is employed to improve interfacial stability, while carboxylated polythiophene binders with varying alkyl side-chain lengths─poly[3-(potassium-4-butanoate)thiophene-2,5-diyl] (P3KBT), poly[3-(potassium-5-pentanoate)thiophene-2,5-diyl] (P3KPT), and poly[3-(potassium-6-hexanoate)thiophene-2,5-diyl] (P3KHT)─are used to modulate molecular interactions and ion transport. Among these three analogs, the PEG–Fe 3 O 4 –P3KHT electrode exhibits superior ion-transfer kinetics, the highest capacity retention, and the lowest charge-transfer resistance after extended cycling. Compared to their non-PEG analogs, PEG-coated electrodes demonstrate enhanced structural integrity and electrochemical behavior, emphasizing the synergistic effects of surface modification and side-chain chemistry. These findings highlight the importance of interfacial interactions and molecular design in achieving robust and high-performance composite anodes for next-generation LIBs.

Fe3O4↗

DOE OSTI2025

Environmental photosensitizers can exhibit enhanced actinic absorption in microhydrated clusters compared to solution

Brown carbon chromophores at environmental air-water interfaces often act as photosensitizers that absorb sunlight and subsequently transfer energy to nearby molecules, initiating a wide variety of chemical reactions. Despite their importance to understanding daytime chemistry at these airwater interfaces, little is known about the role of the solvation environment on the photophysical properties of these photosensitizers. In this work, we present a joint experimental-theoretical study of the vibrational and photophysical properties of microhydrated protonated and deprotonated 4-benzoylbenzoic acid (4-BBA), a key model system for environmental photosensitizers. We find that for protonated 4-BBAH + ∙(H 2 O) 0-1 , representing photosensitizers in very acidic conditions, a single bright state dominates the UV-Vis spectrum between 280 and 400 nm. Comparing the experimental UV-Vis spectra and quantum chemistry-predicted spectra of 4-BBA + ∙(H 2 O) 0-2 , we find that the degree of microhydration has little effect on the UV-Vis spectra or the orbitals of the dominant feature. For deprotonated 4-BBA ‒ , representing photosensitizers in basic conditions, quantum chemistry calculations predict that the UV-Vis spectra are ~3x weaker in intensity than the brightest 4-BBAH + ∙(H 2 O) 0-1 features and were not observed experimentally. Quantum chemistry calculations predict one dominant UV-Vis feature is present in the spectra of 4-BBA ‒ ∙(H 2 O) 0-2 , which exhibit minor shifts with degree of microhydration. While 4-BBA in bulk solution over a range of pH values has relatively weak absorption within the solar actinic region, we show that microhydrated 4-BBA has bright transitions within the actinic region. This indicates that the complex structure of environmental air-water interfaces can shift the absorption maximum of photosensitizers into the actinic region for enhanced absorption of sunlight and subsequent enhancement of photosensitizer-driven reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Revealing Phase Heterogeneity in Vertically Aligned Nanocomposites via Plan-View Electron Energy Loss Spectroscopy

Hydrogen utilization in clean energy technologies is challenged by limited storage and transport within materials, owing to the complex hydrogen kinetics at interfaces [1]. Understanding these interfacial mechanisms at the nanoscale is crucial for developing improved materials for hydrogen applications, particularly proton-conducting fuel cells (PCFCs). Vertically aligned nanocomposites (VANs) grown by pulsed laser deposition (PLD) offer a unique platform for investigating the interfacial effects on hydrogen transport due to their well-defined interfaces parallel to the direction of charge transport [2-4]. To investigate hydrogen transport, the two phases within the VANs were chosen as BaZr 0.9 Y 0.1 O 3-x (BZY), a known proton conductor, and Pr 0.1 Ce 0.9 O 2-x (PCO), a mixed ionic-electronic conductor [5]. This PCO-BZY VANs architecture allows the investigation of how the interface between a proton conductor and a mixed conductor influences hydrogen transport. However, because of the small size of hydrogen, it is difficult to discern the nature of its interactions with interfaces from bulk measurements at the macroscale, thus necessitating nanoscale measurements [6]. Electron energy loss spectroscopy (EELS) allows for nanometer-resolution probing of the local atomic structure and chemistry at the BZY/PCO interface. In this study, plan-view analysis of PCO-BZY VANs films was employed to characterize the structure and phase distribution of the VANs and investigate the interface between the nanostructures. The films were imaged using scanning electron microscopy (SEM) in the Hitachi S-4800 SEM, collecting secondary electron images using mixed upper and lower detectors. Then, plan-view transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) EELS were employed using a JEOL ARM300 microscope operated at 300kV with a Gatan K3 GIF Continuum detector to study the distribution of the BZY and PCO phases through the film. As a result, spectrum images were acquired at a dispersion of 0.18eV per channel and denoised afterward by principal component analysis (PCA) method.

Griffin, Elizabeth [Northwestern University, Evans↗

NASA NTRS2011

Thermochemolysis: A New Sample Preparation Approach for the Detection of Organic Components of Complex Macromolecules in Mars Rocks via Gas Chromatography Mass Spectrometry in SAM on MSL

Organic chemicals, when present in extraterrestrial samples, afford precious insight into past and modern conditions elsewhere in the Solar System . No single technology identifies all molecular components because naturally occurring molecules have different chemistries (e.g., polar vs. non-polar, low to high molecular weight) and interface with the ambient sample chemistry in a variety of modes (i.e., organics may be bonded, absorbed or trapped by minerals, liquids, gases, or other organics). More than 90% of organic matter in most natural samples on Earth and in meteorites is composed of complex macromolecules (e.g. biopolymers, complex biomolecules, humic substances, kerogen) because the processes that tend to break down organic molecules also tend towards complexation of the more recalcitrant components. Thus, methodologies that tap the molecular information contained within macromolecules may be critical to detecting extraterrestrial organic matter and assessing the sources and processes influencing its nature.

Eugenbrode, J.↗

DOE OSTI2025

Self-Assembled Oligomers Facilitate Amino Acid-Driven CO 2 Capture at the Air–Aqueous Interface

Direct air capture of CO 2 using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO 2 through the air–aqueous interface. Our recent study showed a marked improvement in CO 2 capture by introducing CO 2 -permeable oligo-dimethylsiloxane (ODMS-MIM + ) oligomers with cationic (imidazolium, MIM + ) headgroups. Here, in this work, we have employed all-atom molecular dynamics simulations in combination with subensemble analysis using network theory to provide a detailed molecular picture of the behavior of CO 2 and the glycinate anions (Gly – ) at the ODMS-MIM + decorated air–aqueous interfaces. We show that the cationic head groups of the surfactants enhance the concentration and lifetime of Gly – in the interfacial region, while ODMS tails promote the physisorption of CO 2 in the interfacial region. Together, these two factors increase the effective region of contact and the probability of interactions between CO 2 and Gly – compared to that of the pure air–aqueous interface. The fundamental insights gained in this work establish essential foundations for developing hybrid systems with oligomer-decorated interfaces to maximize the overall CO 2 capture rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗