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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27

All sources NASA NTRS DOE OSTI

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 OSTI2026

Activity Convergence between Continuous- and Pulsed-Deposition NiFe Hydroxide Anodes in Liquid Alkaline Electrolyzers

Improving the activity of anodes for the alkaline oxygen evolution reaction (OER) is of interest because of the importance of the reaction in electrochemical technology. There is an abundance of studies which confirm that NiFe hydroxide, often prepared by electrodeposition, is the most active catalyst for the alkaline OER. This relatively high level of confidence in the optimal OER catalyst chemistry suggests that exploration of methods which improve on features besides the chemistry of the films, such as their microstructure, could access new heights of activity. In this study, the possible benefits of pulsed current deposition relative to the conventional continuous current approach to the deposition of NiFe hydroxides were investigated. Pulsed deposition densified the film surfaces by preventing metal ion depletion at the electrode surface during film formation. The Fe content, redox reversibility, and OER activity were higher for the pulsed deposition films relative to their continuous deposition counterparts. Though pulsed deposition imparted a higher OER performance of the films compared to continuous deposition at the three-electrode level, this improved performance was not retained during electrolyzer operation. Rather, a convergence of the cell performance is seen irrespective of the deposition approach. This phenomenon was attributed to the way electrolyzer conditionsrelatively high temperature, base concentration, and current densitycan drive alternate mechanisms for observed performance.

08 HYDROGEN↗

DOE OSTI2024

A windowed mean trajectory approximation for condensed phase dynamics

We propose a trajectory-based quasi-classical method for approximating dynamics in condensed phase systems. Building upon the previously developed optimized mean trajectory approximation that has been used to compute linear and nonlinear spectra, we borrow some ideas from filtering trajectory methods to obtain a novel semiclassical method for the dynamical propagation of density matrices. This new approximation is tested rigorously against standard multistate electronic models, spin-boson models, and models of the Fenna–Matthews–Olson complex. For dissipative systems, the current method is significantly better or as good as many other semiclassical methods available, especially at low temperatures and for off-diagonal density matrix elements, whereas for scattering models, the current method bears similar limitations as mean-field propagation schemes. All results are tested against the numerically exact hierarchical equations of motion method. In conclusion, the new method shows excellent agreement across various parameter regimes with numerically exact results, highlighting the robustness and accuracy of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2026

Evaluation of AMSOIL® -ANT PGW Coolant Formula Change and Super Space AMSOIL Development

AMSOIL ® Propylene Glycol Water (PGW), is the baselined internal thermal control fluid for multiple manned spacecraft including Gateway (HALO, IHAB, and ALM modules) and Orion. The use of AMSOIL-ANT PGW was originally validated through extensive NASA/Collins materials-compatibility testing (circa 2008–2015). However, in late 2019, AMSOIL implemented an unannounced change in its PG inhibitor package. Because of this reformulation, concerns around materials compatibility arose. Therefore, NASA initiated corrosion rate and coolant stability testing in 2024. Results showed that the reformulated AMSOIL PG produced substantially elevated corrosion rates in aluminum alloys (about two times when compared to the original AMSOIL PG formula) accompanied by visible surface degradation. Coolant stability testing indicated accelerated propylene-glycol breakdown as well, with glycolate levels about nine times higher than the original formulation. Based on these findings, NASA Materials & Processes and Thermal Control Systems groups have baselined the use of the original PGW chemistry for all spacecraft use. In response, AMSOIL produced a reformulated variant, “Super Space AMSOIL” (ANT-SSA), compliant with MPCV 70156.This paper documents the reformulation testing completed, details on the formulation change, and the development of Super Space AMSOIL.

Woody Beringer↗

NASA NTRSDate not supplied

Evaluation of AMSOIL ® -ANT PGW Coolant Formula Change and Super Space AMSOIL ® Development

David Brockett↗

DOE OSTI2025

The Role of Interfaces and Charge for Chemical Reactivity in Microdroplets

A wide variety of reactions are reported to be dramatically accelerated in aqueous microdroplets, making them a promising platform for environmentally clean chemical synthesis. However, to fully utilize the microdroplets for accelerating chemical reactions requires a fundamental understanding of how microdroplet chemistry differs from that of a homogeneous phase. Here, in this work, we provide our perspective on recent progress to this end, both experimentally and theoretically. We begin by reviewing the many ways in which microdroplets can be prepared, creating water/hydrophobic interfaces that have been frequently implicated in microdroplet reactivity due to preferential surface adsorption of solutes, persistent electric fields, and their acidity or basicity. These features of the interface interplay with specific mechanisms proposed for microdroplet reactivity, including partial solvation, possible gas phase channels, and the presence of highly reactive intermediates. We especially highlight the role of droplet charge and associated electric fields, which appears to be key to understanding how certain reactions, like the formation of hydrogen peroxide and reduced transition metal complexes, are thermodynamically possible in microdroplets. Lastly, we emphasize opportunities for theoretical advances and suggest experiments that would greatly enhance our understanding of this fascinating subject.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Soft x-ray spectroscopy of ammonium sulfate aerosols at varied pH conditions

Aqueous aerosols are useful model systems for understanding the physical chemistry that takes place in the Earth’s atmosphere, as well as the chemistry of other solar system objects. Ammonium sulfate aerosols are impacted by anthropogenic sources such as farming and shipping and are understood to be important seeds of cloud nucleation in the atmosphere, affecting climate. X-ray photoelectron spectroscopy and near edge x-ray absorption fine structure spectroscopy were used in tandem to probe the surface and bulk properties of aqueous (NH 4 ) 2 SO 4 , respectively. Aerosolized solutions of (NH 4 ) 2 SO 4 , some altered with NaOH to modify pH, were introduced via an aerodynamic lens to a velocity map imaging instrument for detection. The results show that as pH and sodium cation concentration increase, sulfate anion and ammonia become more prevalent at the surface, and the aerosol surface appears to become drier. However, most of the aerosol remains aqueous, with ion concentrations insensitive to the addition of NaOH. Density functional theory calculations were also performed to probe the coordination environment at the aerosol surfaces to understand the underlying phenomena. Finally, the changes seen on the surface of the aerosol underscore the importance of pH in regulating the structure and chemical properties of atmospherically relevant aerosols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Potentials of mean force fail to describe chemical bond-breaking in solution

Many liquid phase studies assume that the potential energy surfaces of reacting molecules are the same as in the gas phase, neglecting complex solvent dynamics that can completely alter the nature of chemical reactivity. Even studies that include solvent effects typically only consider them in an average, equilibrium way as part of a potential of mean force (PMF). In this work, we use mixed quantum/classical simulations to compare how equilibrium and non-equilibrium solvent motions affect the photodissociation of a simple diatomic molecule, NaK + , in liquid tetrahydrofuran. A PMF analysis shows that as the excited-state molecule dissociates with the solvent at equilibrium, the bonding electron remains associated with K + at short bond distances but eventually localizes on Na + at the end of dissociation. When we examine non-equilibrium dynamical photodissociation trajectories, however, we find that they fall into three distinct categories: about a quarter of them have the bonding electron mainly associated with Na + , another quarter stay mainly associated with K + , and about half have the bonding electron shared roughly equally between the two ions. The results show that equilibrium PMFs cannot accurately describe the dynamics of bond-breaking chemical reactions in solution because there is insufficient time for the solvent to reach equilibrium on the time scale over which bond dissociation occurs. Furthermore, our analysis shows that the solvent coupling between the electronic energy surfaces is similar at and away from equilibrium, suggesting that other factors, such as solute velocity-driven solvent memory effects, play a more important role in explaining the failure of the equilibrium PMF to predict the non-equilibrium dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Pyrite (001) Interface Chemistry is Controlled by a Sulfoxy Termination

Pyrite (FeS 2 ) is the most common sulfide mineral on Earth, forming through inorganic reactions in the crust and oceanic hydrothermal systems and via microbially driven processes in anaerobic sediments. The pyrite–water interface is the site of a wide range of adsorption and reaction processes in Earth systems including oxidation that dramatically affects the geochemistry of surface waters and influences global carbon and oxygen cycles. Mechanistic geochemical models of pyrite interfacial reactivity, however, are limited by the lack of experimentally derived atomistic structures of the reduced and reacting surfaces. Here, in this work, we reveal the atomic-scale structure of the pyrite (001)-water interface that forms at very low oxygen partial pressures, relevant to suboxic environments in Earth. The interface structure and surface speciation were obtained using the crystal truncation rod method supported by ambient-pressure photoelectron spectroscopy and density functional theory calculations. The surface is dominantly composed of disulfide groups bound to a single oxygen atom, forming a sulfoxy group that has no known molecular or bulk mineral analog. This surface is interpreted as the first step in the oxidative dissolution of pyrite. The sulfoxy group is readily protonated through surface acid–base reactions that alter the structure of interfacial water and the free energy of interfacial reactions. Surface iron sites are not oxidized. Surprisingly, this interface can likely develop in equilibrium with bulk pyrite in some reducing and acidic solutions. This termination is therefore likely representative of pyrite surfaces under a vast range of experimental, industrial and Earth conditions.

oxidation↗

DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Direct Processing of Lithium Chloride Based Waste Salt in a Ceramic Waste Form

Ceramic waste form materials were fabricated with a LiCl based salt mixture to demonstrate the suitability of direct processing of waste salt from an all LiCl pyroprocessing flow sheet on the formation, microstructure, and durability of ceramic waste forms. Materials were successfully synthesized by using the simplified direct processing technique with salt loadings of 5, 7.5, and 10 wt% at the laboratory scale. Materials fabricated with LiCl based salt indicated full conversion of zeolite to sodalite occurred to form products with low open porosity. This indicates that the Na 2 O content of NBS4 glass is suitable for processing salt chemistries which do not contain NaCl. Generated sodalite was microencapsulated by the glass binder, halite occlusions were detected within sodalite domains at all salt loadings, and a Cs-rich phase believed to be Cs-pollucite was detected in the material made with the lowest salt loading (5 wt%). Salt inclusions were encapsulated within the binder glass at all loadings, and found to consist primarily of NaCl with Cs present. A small amount of salt was found at the surface of the wasteform made with the highest salt loading of 10 wt%, which may indicate an upper limit to the amount of salt that can be accommodated or incomplete mechanical mixing of the reagents. Durability testing by using the ASTM C1308 method indicated that initial rapid dissolution of exposed halite inclusion phases was directly correlated to salt loading. Wasteform degradation during all tests occurred primarily due to dissolution of the sodalite phase. Durability of the binder glass was found to increase as the waste salt loading increased. Results for the release of cations from the salt indicate the changes in wasteform durability and halite inclusion chemistry are strongly influenced by ion exchange phenomena between the salt and the glass. This appears to be the result of the relatively stronger affinity for the glass phase of Li, compared to that of other cations such as Na and Cs. The effects from cation exchange were diminished at lower salt loadings.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks

Not provided.

Chemistry↗

DOE OSTI2026

Particle Tracking Methods for Battery Precipitation Reactions

Precipitation and deposition reactions at solid–liquid interfaces play a key role in a number of battery chemistries, including Li-ion, so-called “anode free” batteries, zinc-based battery chemistries, and lithium–sulfur, among others. Although models with heterogeneous nucleation and growth phenomena are present in the literature, papers have not to date provided much detail on the numerical algorithms used to track the temporal evolution of the particle size distribution of deposits on electrode surfaces. In this paper we examine several approaches to discretize and track the particle size distribution, demonstrating that common approaches lead to anomalous flattening of the particle size distribution. We conclude by presenting an algorithm that preserves the appropriate particle size distribution during particle growth.

Algorithms↗

DOE OSTI2025

Data for Regier et al. (2025), "Short-term experimental flooding impacts soil biogeochemistry but not aboveground vegetation in a coastal forest"

Rising sea levels and intensifying storms increase flooding pressure on coastal forests, but the mechanisms that drive coastal forest mortality remain unclear. This study used an ecosystem-scale manipulation (TEMPEST, Terrestrial Ecosystem Manipulation to Probe the Effects of Storm Treatments) to simulate hurricane-level flooding of a coastal forest and explore the individual and interactive impacts of inundation and salinity. This dataset comprises the results reported by Regier et al. (2025) in their paper "Short-term experimental flooding impacts soil biogeochemistry but not aboveground vegetation in a coastal forest." It consists of measurements of:- Belowground conductance- Soil dissolved oxygen and redox- Soil and tree greenhouse gas fluxes- Leaf photosynthesis, stomatal conductance, and intercellular carbon dioxide- Sap flux- Soil volumetric water content and electrical conductivityAll files are plain-text CSV (comma separated value) and no special software is required to read them.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Low-Cost, Scalable Sorbents with Balanced Capacity-Kinetics-Thermodynamics for H2 Storage

The goal of this project is to utilize cutting-edge materials science, chemistry, and process engineering to demonstrate the feasibility of a new class of scalable sorbents with unprecedented balance of capacity-kinetics-thermodynamics for H 2 storage in fossil fuel power plants . The core fabrication leverages the unique exotic properties (e.g., high H 2 affinity, ultrahigh surface area, and exceptional thermal, mechanical and chemical stability) of the emerging 2D materials i.e. hexagonal boron nitride (hBN) followed by strategic coupling with alkali metals (Li, Na) dopants and optimal interlayer distance to deliver a stable, long-term energy storage for the grid. Figure 1 shows how this technology works.

08 HYDROGEN↗

DOE OSTI2026

In-Situ TEM Molten Salt Corrosion

Molten salt reactors (MSRs) offer a compelling pathway for next-generation nuclear energy, with advantages in thermal efficiency, inherent safety, and flexible fuel management. Yet, halide-based molten salts introduce significant materials challenges, particularly alloy corrosion. Alloy performance in these environments ultimately depends on understanding how corrosion initiates and progresses at the nanoscale, however most existing models rely on post-exposure characterization, leaving degradation mechanisms largely inferred rather than directly observed. NiCr alloys have garnered interest in MSRs applications as the Ni-based matrix provides strength and creep resistance, while Cr content offers oxidation resistance in air. However, NiCr corrosion resistance in chloride salts has proven poor due to preferential chromium dissolution, the formation of Cr-depleted pathways, and grain-boundary attack. This work aims to directly visualize corrosion of Ni-20Cr exposed to LiCl-KCl using in-situ Transmission Electron Microscopy (TEM) to capture real-time microstructural evolution during corrosion. Experiments will be performed at ~800 °C under controlled pressure conditions while utilizing Energy-Dispersive X-ray Spectroscopy (EDS) to analyze elemental redistribution. Observation of chromium depletion fronts, associated surface restructuring, and localized chloride enrichment are expected. Ultimately, this study is expected to provide a link between microscale processes and the macroscopic degradation behaviors relevant to MSR operation in advanced reactor environments. Simultaneously, this approach enables future in-situ investigations regarding alloy composition, salt chemistry, and their influence on corrosion pathways and long-term stability.?

36 - MATERIALS SCIENCE↗

DOE OSTI2026

Impact of Salt Chemistry and Interlayer Architecture on Solid Electrolyte Interphase Composition and Performance

Reversible lithium metal anodes require interphases that are chemically stable, mechanically robust, and compatible with scalable processing. Here, we use slot-die-coated, salt-rich PEO interlayers to design SEI nanolayers on Cu current collectors and isolate how salt anion chemistry controls interphase composition and lithium plating/stripping behavior in architectures relevant to Li plating and anode-free cells. Mesoscale modeling shows that dendrite initiation at SEI defects is governed by a tradeoff among interphase thickness, ionic conductivity, and stiffness through defect-driven current focusing, motivating controlled formation from thin precursor layers. Using UHV-transferred XPS and ToF-SIMS depth profiling after controlled Li deposition, we find that fluorinated sulfonylimide salts (LiTFSI, LiFSI) form mixed inorganic/organic interphases containing LiF and PEO-derived alkoxides, with LiFSI producing a more LiF-dominant Li-facing surface than LiTFSI under identical conditions. In contrast, LiNO 3 -containing interlayers yield a comparatively thick nitrate-derived interphase that reduces upon Li contact to an N-rich inorganic layer (Li–N/N 3− , LiN x O y ). In Cu| |Li cells, these designed interlayers reduce interfacial resistance and improve Coulombic efficiency (CE) and critical current density (CCD) relative to uncoated controls, with LiFSI- and LiNO 3 -based interlayers providing the highest CE/CCD. Overall, the results demonstrate a manufacturing-relevant approach to engineer SEI nanolayers by salt chemistry, providing pathways to improve reversible lithium metal anodes while reducing reliance on LiTFSI.

anion chemistry↗

DOE OSTI2025

Bridging Structural and Chemical Insights: Integrating In Situ Electron Microscopy and X-ray Spectroscopy for Catalysis Research

Environmental transmission electron microscopy probes the local structure, composition, and chemistry of materials under gas environments, while ambient-pressure X-ray photoelectron spectroscopy provides ensemble chemical and electronic structure information in gaseous conditions. Both techniques utilize similar differential pumping schemes to mitigate electron scattering by the gas phase, allowing for unique opportunities to correlate gas–surface interactions across comparable pressure ranges. Their integration has advanced the understanding of various catalytic reactions, including the water–gas-shift reaction, CO oxidation, and surface passivation dynamics. In conclusion, this Mini-Review discusses their methodological advancements, challenges, and potential for further integration with other in situ techniques to address complex catalytic phenomena and guide catalyst design.

36 MATERIALS SCIENCE↗