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DOE OSTI2026

Development of Novel Combustion Codes for Supercritical CO2 Combustion: Cooperative Research and Development Final Report, CRADA Number CRD-20-17182

The Allam-Fetvedt Cycle, a novel supercritical CO2 (sCO2) power cycle developed by 8 Rivers Capital, LLC, generates low-cost power from fossil fuels while capturing combustion-CO2. This cycle employs high-temperature oxy-combustion using sCO2 as the working fluid, leading to a challenging environment for materials. The most critical component for reliable deployment of this technology is the combustor-turbine interface. In the proposed partnership between NREL and 8 Rivers, we will develop a simulation-based tool to provide key design inputs for defining the materials and geometries required in this critical area.

09 BIOMASS FUELS↗

DOE OSTI2025

From Pollutant Removal to Renewable Energy: MoS2-Enhanced P25-Graphene Photocatalysts for Malathion Degradation and H2 Evolution

The widespread presence of pesticides—especially malathion—in aquatic environments presents a major obstacle to conventional remediation strategies, while the ongoing global energy crisis underscores the urgency of developing renewable energy sources such as hydrogen. In this context, photocatalytic water splitting emerges as a promising approach, though its practical application remains limited by poor charge carrier dynamics and insufficient visible-light utilization. Herein, we report the design and evaluation of a series of TiO2-based ternary nanocomposites comprising commercial P25 TiO2, reduced graphene oxide (rGO), and molybdenum disulfide (MoS2), with MoS2 loadings ranging from 1% to 10% by weight. The photocatalysts were fabricated via a two-step method: hydrothermal integration of rGO into P25 followed by solution-phase self-assembly of exfoliated MoS2 nanosheets. The composites were systematically characterized using X-ray diffraction (XRD), Raman spectroscopy, transmission electron microscopy (TEM), UV-Vis diffuse reflectance spectroscopy (DRS), and photoluminescence (PL) spectroscopy. Photocatalytic activity was assessed through two key applications: the degradation of malathion (20 mg/L) under simulated solar irradiation and hydrogen evolution from water in the presence of sacrificial agents. Quantification was performed using UV-Vis spectroscopy, gas chromatography–mass spectrometry (GC-MS), and thermal conductivity detection (GC-TCD). Results showed that the integration of rGO significantly enhanced surface area and charge mobility, while MoS2 served as an effective co-catalyst, promoting interfacial charge separation and acting as an active site for hydrogen evolution. Nearly complete malathion degradation (~100%) was achieved within two hours, and hydrogen production reached up to 6000 µmol g−1 h−1 under optimal MoS2 loading. Notably, photocatalytic performance declined with higher MoS2 content due to recombination effects. Overall, this work demonstrates the synergistic enhancement provided by rGO and MoS2 in a stable P25-based system and underscores the viability of such ternary nanocomposites for addressing both environmental remediation and sustainable energy conversion challenges.

Chemistry↗

DOE OSTI2026

Superconducting phase diagram of multilayer square-planar nickelates

The discovery of superconductivity in square-planar nickelates has offered a rich materials platform to explore the origins of high-temperature superconductivity. However, experimental investigations have largely been limited to the infinite-layer R NiO 2 ( R , rare earth) nickelates. For this work we constructed a phase diagram of multilayer square-planar Nd n+1 Ni n O 2n+2 compounds and found signatures of superconductivity for dimensionality n = 4 to 8. Upon decreasing n , the superconducting anisotropy evolves owing to 4ƒ electron effects, and electronic structure characteristics approach cuprate-like behavior. Magnetic fluctuations persist from within the superconducting regime and into the overdoped, nonsuperconducting regime. The superconducting regime overlaps with that of chemically doped infinite-layer nickelates, demonstrating underlying commonalities as well as differences across varying structural realizations of square-planar nickelates. Our work establishes this layered template for creating new nickel-based superconductors.

36 MATERIALS SCIENCE↗

NASA NTRSDate not supplied

Design of an AI Trash Sorting Machine for Use on the Moon and Mars

As NASA prepares for Mars colonization, resource conservation will be critical for survival. Artificial Intelligence (AI) powered waste sorting technologies, already emerging on Earth, offer promising solutions for recycling and material recovery. These systems use advanced sensors and machine learning algorithms to identify and separate materials with remarkable accuracy. On Mars, where every item has significant value, efficient recycling will be essential to reduce resupply needs and support closed-loop life support systems. This paper explores how terrestrial AI-based trash sorting technologies can be adapted for Martian conditions, focusing on challenges such as the harsh surface environment, minimizing system mass, power, volume, and estimating waste composition. Addressing these issues will be key to enabling sustainable operations on the Red Planet.

Sorting↗

DOE OSTI2025

Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4–n SnS 4 Semiconductor Series

The search for new functional materials with tunable properties remains a central challenge in chemistry, particularly for applications in energy and electronics. In this work, we present a framework for predictive crystal design in alkali metal chalcogenides that enables controlled dimensional reduction of a parent covalent motif, yielding a broad range of electronic structures, which systematically evolve from one parent to the other. We present 11 new members of the A n Cu 4–n SnS 4 family (A = alkali metal; n = 0–4), which reduce the three-dimensional (3D) covalent network of Cu 4 SnS 4 into various 3D, 2D, 1D, and 0D [Cu 4–n SnS 4 ] n− motifs through the substitution of Cu with alkali metals of various radii. The end members of the family set the range in achievable band gaps at 0.99 eV for fully covalent Cu 4 SnS 4 (n = 0) and 3.38 eV for K 4 SnS 4 (n = 4) with 0D [SnS 4 ] n− tetrahedra. As the dimensionality of [Cu 4–n SnS 4 ] n− systematically reduces within A n Cu 4–n SnS 4 (n = 1–3), a stepwise increase in band gap energy occurs through a gradual decrease in the energy of the valence band maximum and an increase in the conduction band minimum, with an increase in the effective masses of charge carriers. Furthermore, irrespective of the alkali metal, the thermal stability decreases with decreasing [Cu 4–n SnS 4 ] n− dimensionality within the quaternary members. Most importantly, we demonstrate that predictable crystal structure and property evolution for a given composition space is possible by deriving a general formula based on substituting the covalent metals of a parent structure with alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Phonon screening and dissociation of excitons at finite temperatures from first principles

The properties of excitons, or correlated electron–hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron–hole interaction, which is commonly treated as screened solely by electrons within a material. However, nuclear motion can screen this Coulomb interaction as well, with several recent studies developing model approaches for approximating the phonon screening of excitonic properties. While these model approaches tend to improve agreement with experiment, they rely on several approximations that restrict their applicability to a wide range of materials, and thus far they have neglected the effect of finite temperatures. Here, we develop a fully first-principles, parameter-free approach to compute the temperature-dependent effects of phonon screening within the ab initio GW -Bethe–Salpeter equation framework. We recover previously proposed models of phonon screening as well-defined limits of our general framework, and discuss their validity by comparing them against our first-principles results. We develop an efficient computational workflow and apply it to a diverse set of semiconductors, specifically AlN, CdS, GaN, MgO, and SrTiO 3 . We demonstrate under different physical scenarios how excitons may be screened by multiple polar optical or acoustic phonons, how their binding energies can exhibit strong temperature dependence, and the ultrafast timescales on which they dissociate into free electron–hole pairs.

Science & Technology - Other Topics↗

NASA NTRSDate not supplied

Design of an AI Trash Sorting Machine for Use on the Moon and Mars

AI↗

DOE OSTI2026

Enhancing NO Reduction by CO Over NiO/CeO 2 Catalyst by Optimizing the Metal Oxide–Support Interaction

Noble metal catalysts are widely used in three-way catalysts (TWCs) due to their high efficiency, but their scarcity and high cost drive the need for effective, low-cost alternatives. Here, in this work, a series of NiO/CeO 2 catalysts were engineered by modulating the OH content and crystallite size of the CeO 2 support. This approach yielded Ni species ranging from isolated single atoms to small clusters and larger aggregates, with varied NiO/CeO 2 interaction strengths. Evaluation of their performance in NO reduction by CO, CO oxidation, and the water–gas shift reaction revealed that the NiO/CeO 2 -300 catalyst, featuring small CeO 2 crystallites and highly dispersed NiO clusters, delivered superior activity for NO reduction and CO oxidation. It was demonstrated that small NiO clusters, due to their efficient CO adsorption and activation, were more active than Ni single atoms. Furthermore, the presence of water was found to influence the catalyst stability, with NiO clusters less stable than single atoms likely due to the hydroxylation effect leading to the formation of Ni(OH) 2 . Oxygen storage capacity measurements revealed that performance was governed by a combination of CeO 2 crystallite size and the abundance of NiO/CeO 2 interfaces. These findings demonstrated that the catalytic performance of Ni/CeO 2 systems could be maximized by optimizing the Ni nanostructure and its interaction with CeO 2 support, positioning them as a promising, multifunctional nonprecious alternative for three-way catalysis application.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Probing the atomic dynamics of ultrafast melting with femtosecond electron diffraction

Melting is an every-day phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultra-fast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the strength and dynamics of atomic bonds as well as the energy flow rate to the lattice. Accurately describing these processes remains challenging and requires detailed insights into transient states encountered. Here, we present data from femtosecond electron diffraction measurements that capture the structural evolution of copper during the ultrafast solid-to-liquid phase transformations. At absorbed energy densities 2-4 times the melting threshold, melting begins at the surface slightly below the nominal melting point followed by rapid homogeneous melting throughout the volume. Molecular dynamics simulations reproduce these observations and reveal a weak electron-lattice energy transfer rate for the given experimental conditions. Both simulations and experiments show no indications of rapid lattice collapse when its temperature surpasses proposed limits of superheating, providing evidence that the inherent dynamics limits the speed of disordering in ultrafast melting of metals.

FOS: Physical sciences↗

NASA NTRS2026

High Temperature Dielectric Properties and Differential Scanning Calorimetry of Lunar Simulants

To guide development of microwave process technology that could be used during in situ construction on the Moon, we measured the high-temperature basic dielectric properties (εʹ and εʺ) of 17 lunar simulants and related materials. In order to confidently use these data one needs to understand the data’s strengths and weaknesses. Therefore, a goal of this publication is to provide insights into the comparative effects of sample composition, pre-treatments, experimental variables, high temperatures, and other factors on the measured response. The dielectric measurements were performed using the cavity perturbation method over a temperature range between room temperature to 1000 °C, or higher, and provided the real and imaginary components of permittivity at six frequencies. The utility of the original values was limited by the varying density of the pellets used in the measurement. Therefore, all of the εʹ and εʺ measurements at the frequency of 2466 MHz have been scaled to a constant density, 1.75 g/cm 3 . Here the data are presented as graphs chosen to aid analysis within and across simulant groups. To gain additional insight into the processes happening at the elevated temperatures in the dielectric measurements, heat capacity data was obtained using differential scanning calorimetry (DSC) on several of the simulant materials. Our data show that over the frequency range 397 MHz – 2985 MHz a material’s behavior does not greatly change, as compared to the scale of differences observed between lunar mare and highland simulants at high temperatures. For example at 1000 °C, the mare simulant JSC-1A absorbs 10 times more power than the highland simulant NUW-LHT-5M. We observe that as melting temperatures are reached both permittivity and dielectric loss rise non-linearly, helping to explain thermal runaway during microware heating. Our data show that even less than a few weight % of many non-lunar minerals, and the use of mixtures in simulants can affect the dielectric behavior at higher temperatures. A comparison of our results with published dielectric data for Apollo samples and with remote sensing of the Moon supports the conclusion the simulants and lunar material at room temperature have very similar dielectric values.

Differential Scanning Calorimetry↗

NASA NTRS1994

Erosion, Corrosion and Foreign Object Damage Effects in Gas Turbines [Les consequences de l'endommagement des turbines I gaz par erosion, corrosion et objets étrangers]

The Conference Proceedings contains 31 papers presented at the Propulsion and Energetics Panel Symposium on Erosion, Corrosion and Foreign Object Damage Effects in Gas Turbines which was held from 25-28th April 1994, in Rotterdam, The Netherlands. The Technical Evaluation Report and the Keynote Address are included at the beginning and discussions follow most papers. The Symposium was arranged in the following Sessions: Operational Experience and Requirements (7); Deposition and Erosion (7); Foreign Object Damage (5); Coatings, Repairs and Materials Aspects - 1 (4); Coatings, Repairs and Materials Aspects - 2 (7); and Testing and Certification Procedures (1).

Deposition↗

NASA NTRSDate not supplied

Three Dimensionally Woven Mid-Density Carbon Phenolic (3MDCP) is a Novel Single Piece Ablative TPS for Extreme Entry Environments

Three Dimensionally Woven Mid-Density Carbon Phenolic (3MDCP) is robust, single piece, carbon phenolic ablative thermal protection system under development at NASA Ames Research Center initially for the Mars Sample Return Earth Entry System (MSR EES). The MSR EES requirements drove the need for TPS with no seams, capable of surviving the highest entry conditions for any NASA Earth return capsule with heat fluxes >2000 W/cm2 and pressures >1.5 atmospheres. To produce 3MDCP required development of new weaving infrastructure to enable weaving of preforms large enough to form into a single piece heatshield. It required development of forming techniques to transform a flat woven panel into a sphere cone shape and enhanced infusion processes to support larger scale infusion of resin into the formed preforms. A rigorous performance testing campaign was conducted to develop and validate the materials thermal response model used to determine the required material thickness and to demonstrate the material can survive the extreme entry conditions. The end of the development effort (end of FY26) will result in a TPS at Technical Readiness Level (TRL) 6 and Manufacturing Readiness Level (MRL) 6+ for the MSR EES mission and a mature system ready to support other missions. This poster will provide a snapshot of where 3MDCP is in its development phase.

Ablator↗

DOE OSTI2024

Chemical recycling of mixed textile waste

Globally, less than 0.5% of postconsumer textile waste is recycled, with the majority incinerated or ending up in landfills. Most postconsumer textiles are mixed fibers, complicating mechanical recycling due to material blends and contaminants. Here, we demonstrate the chemical conversion of postconsumer mixed textile waste using microwave-assisted glycolysis over a ZnO catalyst followed by solvent dissolution. This approach electrifies the process heat while allowing rapid depolymerization of polyester and spandex to their monomers in 15 minutes. A simple solvent dissolution enables the separation of cotton and nylon. We assess the quality of all components through extensive material characterization, discuss their potential for sustainable recycling, and provide a techno-economic analysis of the economic feasibility of the process.

Science & Technology - Other Topics↗

DOE OSTI2026

Role of Amorphous Chains in Nanoplastic Formation from Semicrystalline Polymers

Semicrystalline polymers, e.g., polyethylene terephthalate (PET), release micro- (100 nm to 1 mm) and nanoplastics (up to 100 nm) [MNPL] when they are degraded under quiescent conditions. However, the exact molecular mechanisms leading to material fragmentation into MNPL are unknown. Here, we monitor the evolution of chain molecular weight and the MNPL production kinetics during hydrolysis of PET pellets. We find that only ~0.6% of the amorphous phase ester bonds are hydrolyzed at the onset of MNPL release. Then, by combining a random scission model with measured amorphous spacings, we estimate that only ~15% of the stress transmitters in the amorphous phase, namely, bridges and entangled loops, have failed by this point. Thus, spontaneous fragmentation of the semicrystalline nanostructure occurs despite significant intercrystalline connectivity. We resolve this apparent contradiction by proposing that fragmentation can only occur when progressive tie-chain scission causes the material to undergo the ductile/brittle transition. Mechanistically, we speculate that the internal stresses responsible for material fragmentation are caused by processing (i.e., residual stresses) and/or sample densification induced by chemi-crystallization. We discuss additional factors that may affect our analysis and thus require further investigation, such as skin-core effects, preferential degradation of stress transmitters and/or recrystallization processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Anion-dependent phase behavior of methylimidazolium-based ionic liquids mixed with water: Correlation between local molecular structure and mesoscale behaviors

The mesoscopic phase behavior of decylmethylimidazolium (C 10 mim) ionic liquids (ILs) bearing three monovalent anions—thiocyanate (SCN − ), nitrate (NO 3 − ), and chloride (Cl − )—mixed with water at relatively high IL contents (50–95 wt%) was investigated. Small-angle and wide-angle X-ray scattering (SAXS/WAXS) were employed to follow the evolution of both local and mesoscale structures across this composition range. In the absence of water, C 10 mimSCN and C 10 mimCl behaved as disordered liquids, whereas C 10 mimNO 3 spontaneously formed a hexagonally ordered cylindrical mesophase and displayed a sticky-solid macroscopic appearance. Upon addition of water, C 10 mimSCN remained a viscous liquid and only weakly ordered lamellar domains were observed. This limited ordering is attributed to the lack of hydrogen bonding and weak interaction energy between SCN − anions and C 10 mim + cations. In contrast, the trigonal-planar NO 3 − and point-like Cl − anions promoted the formation of well-defined hexagonal mesophases up to 35–45 wt% water. The formation of hydrogen bonding of the two anions with imidazolium ring protons likely enabled the creation of compact ion clusters that effectively exclude water molecules from the immediate vicinity of the IL aggregates. These findings demonstrate that the interaction energy between ion pairs dictate IL-water interactions and therefore control the transition from disordered liquids to ordered mesophases in IL/water mixtures with high IL contents. In conclusion, the combined SAXS/WAXS analysis reveals a correlation between local intermolecular structure and the emergence of mesoscopic order, providing a systematic framework for tailoring mesoscale structures in alkylimidazolium-based IL/water systems.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Complex orders and chirality in the classical Kitaev-Γ model

It is well recognized that the low-energy physics of many Kitaev materials is governed by two dominant energy scales, the Ising-type Kitaev coupling 𝐾 and the symmetric off-diagonal Γ coupling. An understanding of the interplay between these two scales is therefore the natural starting point toward a quantitative description that includes subdominant perturbations that are inevitably present in real materials. This study focuses on the classical 𝐾−Γ model on the honeycomb lattice, with a specific emphasis on the region 𝐾< 0 and Γ > 0 , which is the most relevant for the available materials and which remains enigmatic in both quantum and classical limits, despite much effort. We employ large-scale Monte Carlo simulations on specially designed finite-size clusters and unravel the presence of a complex multisublattice magnetic order in a wide region of the phase diagram, whose structure is characterized in detail. We show that this order can be quantified in terms of a coarse-grained scalar-chirality order, featuring a counterrotating modulation on the two spin sublattices. Here, we also provide a comparison to previous studies and discuss the impact of quantum fluctuations on the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Spectroscopy in Nanoscopic Cavities: Models and Recent Experiments

The ability of nanophotonic cavities to confine and store light to nanoscale dimensions has important implications for enhancing molecular, excitonic, phononic, and plasmonic optical responses. Spectroscopic signatures of processes that are ordinarily exceedingly weak such as pure absorption and Raman scattering have been brought to the single-particle limit of detection, while new emergent polaritonic states of optical matter have been realized through coupling material and photonic cavity degrees of freedom across a wide range of experimentally accessible interaction strengths. In this review, we discuss both optical and electron beam spectroscopies of cavity-coupled material systems in weak, strong, and ultrastrong coupling regimes, providing a theoretical basis for understanding the physics inherent to each while highlighting recent experimental advances and exciting future directions.

Chemistry↗

NASA NTRS2026

Molecular Inventory and Comparative Organic Profiling of A Homogenized Aggregate Sample From Asteroid (101955) Bennu

Evaluating the distribution and diversity of solvent-soluble organic molecules in extraterrestrial materials provide information about the physicochemical environments where prebiotic chemistry occurred and is essential for assessing the inventory of prebiotic compounds available to the early Earth. In this work, we conducted a comprehensive molecular characterization of solvent-soluble organic compounds in a homogenized aggregate sample (ID: OREX-800107-128) of unsorted regolith from asteroid (101955) Bennu returned by NASA’s OSIRIS-REx mission. Using two-dimensional gas chromatography coupled with high-resolution time-of-flight mass spectrometry (GC×GC-HRMS), we identified 87 organic compounds across several molecular classes, including alkanes, polycyclic aromatic hydrocarbons, and nitrogen-, oxygen-, and sulfur-bearing species. Comparison with the organic inventory of CI (Orgueil), C2-ungrouped (Tagish Lake and Tarda), and CM2 (Murchison) carbonaceous chondrites revealed that Bennu sample OREX-800107-128 is most similar to Tagish Lake and Tarda yet compositionally distinct from all of these meteorites. This Bennu sample exhibits a relatively high abundance of low-molecular-weight aromatics (e.g., toluene), pyridine derivatives, and sulfur species such as dimethyl sulfite, consistent with episodic low-temperature aqueous alteration. The presence of these organic compounds suggests that this material experienced chemically diverse processes in the parent body conducive to complex organic synthesis, including aldol condensation reactions responsible for N- and O-bearing compounds. We also compared the molecular distributions of this Bennu sample and previously analyzed samples from (162173) Ryugu to assess potential common origins between these two carbonaceous asteroids. Bennu shows more chemically diverse and nitrogen-rich organic materials than Ryugu. While both asteroids share broadly similar primitive compositions, the observed chemical differences indicate distinct evolutionary histories within a likely common formation environment though whether Bennu and Ryugu derive from a single compositionally heterogeneous parent body or from multiple closely related progenitors remains unresolved. Further detailed comparative analyses of material from Bennu, Ryugu, and specific carbonaceous meteorites (e.g., Tagish Lake and Tarda) will provide new insights into how the N-rich molecular profile observed in Bennu samples was formed and evolved in the outer Solar System.

sample return↗