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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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863 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Glauber’s Salt Composites for HVAC Applications: A Study on the Use of the T-History Method with a Modified Data Evaluation Methodology

Phase change materials (PCMs) can be utilized in buildings for peak load shifting in air conditioning systems, and the use of salt hydrate-based PCMs can reduce the cost of thermal energy storage devices. Glauber’s salt is an economical salt hydrate PCM with a melting point of around 32 °C. However, the desired melting range typically falls between 18 and 22 °C for building air conditioning applications. Although many researchers have characterized Glauber’s salt and its composites with modified melting points, enthalpy–temperature curves for composites of Glauber’s salt and NaCl are unavailable. In this study, we report the melting and solidification enthalpy–temperature curves for two different composites of Glauber’s salt and NaCl with a melting point of 21 °C obtained by the T-history method. Both composites contain NaCl to suppress the melting point, borax to reduce supercooling, and sodium polyacrylate as a thickener to enhance cyclic stability. The first composite with 12 wt.% NaCl demonstrated 139 kJ·kg−1 of latent heat of fusion, and the second composite with 9 wt.% NaCl demonstrated 171 kJ·kg−1. Both the composites have high volumetric energy densities compared to their organic counterparts with similar melting points.

Chemistry↗
DOE OSTI2024

Rapid Assessment of Sulfate Resistance in Mortar and Concrete

Extensive research has been conducted on the sulfate attack of concrete structures; however, the need to adopt the use of more sustainable materials is driving a need for a quicker test method to assess sulfate resistance. This work presents accelerated methods that can reduce the time required for assessing the sulfate resistance of mixtures by 70%. Class F fly ash has historically been used in concrete mixtures to improve sulfate resistance. However, environmental considerations and the evolving energy industry have decreased its availability, requiring the identification of economically viable and environmentally friendly alternatives to fly ash. Another challenge in addressing sulfate attack durability issues in concrete is that the standard sulfate attack test (ASTM C1012) is time-consuming and designed for only standard mortars (not concrete mixtures). To expedite the testing process, accelerated testing methods for both mortar and concrete mixtures were adopted from previous work to further the development of the accelerated tests and to assess the feasibility of testing the sulfate resistance of mortar and concrete mixtures rapidly. This study also established criteria for interpreting sulfate resistance for each of the test methods used in this work. A total of 14 mortar mixtures and four concrete mixtures using two types of Portland cement (Type I and Type I/II) and various supplementary cementitious materials (SCMs) were evaluated in this study. The accelerated testing methods significantly reduced the evaluation time from 12 months to 21 days for mortar mixtures and from 6 months to 56 days for concrete mixtures. The proposed interpretation method for mortar accelerated test results showed acceptable consistency with the ACI 318-19 interpretations for ASTM C1012 results. The interpretation methods proposed for the two concrete sulfate attack tests demonstrated excellent consistency with the ASTM C1012 results from mortar mixtures with the same cementitious materials combinations. Metakaolin was shown to improve sulfate resistance for both mortar and concrete mixtures, while silica fume and natural pozzolan had a limited impact. Using 15% metakaolin in mortar or concrete mixtures with Type I/II cement provided the best sulfate resistance.

Chemistry↗
DOE OSTI2024

The cluster decomposition of the configurational energy of multicomponent alloys

Abstract The cluster expansion method (CEM) is a widely used lattice-based technique in the study of multicomponent alloys. Despite its prevalent use, a clear understanding of expansion terms is lacking. We present a modern mathematical formalism of the CEM and introduce thecluster decomposition—a unique and basis-independent decomposition for functions of the atomic configuration in a crystal. We identify the cluster decomposition as an invariant ANOVA decomposition; and demonstrate how functional analysis of variance and sensitivity analysis can be used to interpret interactions among species. Furthermore, we show how the mathematical structure of the cluster decomposition enables numerical evaluation that scales with the number of clusters and is independent of the number of species. Overall, our work enables rigorous interpretations of interactions among species, provides opportunities to explore parameter estimation beyond linear regression, introduces a numerical efficient implementation, and enables analysis of cluster expansions based on established mathematical and statistical principles.

Chemistry↗
DOE OSTI2026

Metal–bicarbonate ion pairing in alkaline aqueous solutions from multilevel embedded correlated wavefunction theory and molecular dynamics

In this work, we examine ion-pairing mechanisms of bicarbonates in alkaline aqueous solutions with the divalent metal ions most abundantly present in seawater, namely, Ca 2+ and Mg 2+ . We employ a rare-event enhanced sampling approach within first-principles molecular dynamics to explore regions of phase space spanning solvent-shared to contact ion pairs. Second-order Møller–Plesset perturbation theory (MP2) corrections are subsequently applied in an embedding framework (EMB) to refine the electronic structure of stationary states and associated reaction barriers along the free-energy profiles while retaining the extended solvent effects at the density functional theory (DFT) level. Ca 2+ –HCO 3 − was previously hypothesized to exist in a solvent-shared ion pair (SSHIP) by DFT studies with an endergonic contact ion pair (CIP) formation; however, our EMB-MP2 refinement of the DFT ion-pairing pathways reveals that Ca 2+ and HCO 3 − form a virtually barrier-free CIP in alkaline solutions, with even more energetic ease than the widely studied Ca–CO 3 ion pair. We find qualitative agreement between DFT and EMB-MP2 for Mg 2+ —unlike Ca 2+ , Mg 2+ refuses to shed its strong hydration shell, thereby preferring a SSHIP state with a significant activation barrier to crossover to the CIP forms—a trait reminiscent of ion pairing in Mg–CO 3 and closely related to the kinetic limitations underlying the famous subject of the dolomite problem. Our study highlights the importance of improved electronic structure descriptions of liquids, modeled as a condensed phase of matter lacking in long-range crystalline order. It also strongly suggests that Ca 2+ –HCO 3 − CIPs are likely precursors involved in prenucleation of CaCO 3 mineral formation in seawater.

Sharma, Vidushi [Princeton Plasma Physics Laborato↗
DOE OSTI2026

Evaluating Polymer Properties with Different Additives for Carbon Capture and Other Applications

Anthropogenic climate change is one of this generation’s most pressing concerns, with the potential to completely alter the delicate balance we’ve struck with nature. Already, global temperatures have risen 1.29°C, leading to disrupted weather systems, extinctions, increased risks of wildfires, and sea level rise, to name a few effects. Carbon dioxide emission from the combustion of fossil fuels and other industrial activity is a large driver of this phenomenon, as it absorbs heat before it can be radiated away from Earth, trapping it. Carbon dioxide has reached unprecedented levels in our atmosphere, showing a 50% increase from preindustrial averages to a whopping 430 ppm. Thus, reducing the amount of carbon dioxide via carbon capture technology is an important endeavor that serves to benefit everyone. The Microencapsulated CO 2 Sorbent (MECS) team at Lawrence Livermore National Laboratory (LLNL) has turned to microencapsulation to approach this endeavor. Microcapsules provide an attractive approach to carbon capture, combining large surface areas for more efficient mass transfer, regenerative abilities, reduced solvent loss, and improved handling. Additionally, while existing carbon capture technology relies on industrial plants, capsules could present a modular approach to carbon capture, reducing the need for extensive physical infrastructure. The MECS team’s design consists of a polymer membrane that contains a liquid carbon sequestering sorbent, aqueous sodium carbonate. The carbon capturing reaction occurs in three distinct steps, the first of which is the dissolution of carbon dioxide into the sorbent solution and its conversion into carbonic acid (H 2 CO 3 ), shown in equations 1 and 2 respectively. Because this step hinges upon the ability of carbon dioxide to reach the solution inside the capsule, it is necessary that the microcapsule shell is permeable to carbon dioxide gas. The MECS team produces these microcapsules using the in-air droplet encapsulation apparatus (IDEA) shown in figure 1, which can produce uniform micron-scale droplets at speeds much faster than traditional single-dispersal microfluidic-based techniques. The IDEA Is 100 times faster than these current techniques and can reach up to 1000 times their speed when incorporating a multi-nozzle design. Additionally, because droplets are produced in-air via vibration, IDEA can decrease post-processing times and material waste by 99% and can fabricate microgels that are 10 to 100 times more viscous than can be produced via traditional microfluidics. While this design represents a breakthrough in the throughput, efficiency, and tunability of microcapsule production, it imposes a major constraint on the microcapsule curing process. Because microcapsule shells are crosslinked with UV light while falling 30 cm through the air, this gives them a reaction window of approximately 0.2 seconds. Thus, the system and shell formulations must be optimized such that the shells can be fully crosslinked within this very narrow window, prompting investigations into curing behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Comprehensive structural characterization of charged polymers involved in moisture-driven direct air capture

This study provides a comprehensive structural characterization of commercially available alkaline anion-exchange polymers (Fumasep FAA-3 and IRA 900) used in moisture-driven direct air capture (DAC) of carbon dioxide. Using X-ray diffraction, SAXS/WAXS, atomic force microscopy, FIB-SEM, and transmission electron microscopy, the authors identify nanoscale clustering, porosity, swelling behavior, and humidity-dependent structural changes that influence CO₂ adsorption and release. These findings establish structure–function relationships critical for designing more durable and energy-efficient DAC polymer materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Initial Feasibility Assessment and Broader Strategy Development for Fiber Integration via Advanced Manufacturing

Structural health monitoring is critical for ensuring the operational safety and cost-competitiveness of the developing advanced reactor designs. The extreme operational envelopes of these advanced architectures, having operating temperatures ranging 400°C–1,000°C and heightened displacement damage doses, render conventional commercially available piezoelectric transducers and resistive strain gauges unviable. Optical fiber sensors present an attractive solution for advanced radiation-hardened instrumentation due to their high thermal stability and distributed sensing capabilities. However, their deployment in embedded applications can be hindered by the severe thermomechanical strain driven by the coefficient of thermal expansion mismatch between fused silica glass and structural metal alloys like stainless steel (e.g., SS316L).

36 MATERIALS SCIENCE↗
DOE OSTI2026

Self-aligned heterogeneous quantum photonic integration

Integrated quantum photonics holds significant promise for scalable photonic quantum information processing, quantum repeaters, and quantum networks, but its development is hindered by the mismatch between materials hosting high-quality quantum emitters and those compatible with mature photonic technologies. Heterogeneous integration offers a potential solution to this challenge, yet practical implementations have been limited by inevitable insertion losses at material interfaces. Here, we present a self-aligned heterogeneous quantum photonic integration approach that enables near-unity coupling efficiency at the interface. To showcase our approach, we demonstrate Purcell enhancement of a silicon vacancy (SiV) center in diamond induced by a heterogeneous photonic crystal cavity defined by titanium dioxide (TiO 2 ), as well as optical spin control and readout via a TiO 2 photonic circuit. We further show that, when combined with inverse photonic design, our approach enables efficient and broadband collection of single photons from a color center into a heterogeneous waveguide. Our approach is not restricted to SiV centers or TiO 2 ; it has the potential to be broadly applied to integrate diverse solid-state quantum emitters with thin-film photonic devices where conformal deposition is possible. Together, these results establish a practical route to scalable quantum photonic integrated circuits that combine high-quality quantum emitters with technologically mature photonic platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Self-Leveling Inks for Printing Ultra-uniform Perovskite Solar Modules by Flexography

The report describes the development of scalable manufacturing methods for high-performance, stable perovskite solar modules using flexographic printing. The project developed self-leveling perovskite inks that exploit Marangoni flows to reduce coating defects and improve large-area film uniformity. Bayesian optimization was integrated with high-throughput photoluminescence mapping and photovoltaic measurements to efficiently optimize ink formulations and printing conditions. The resulting printed perovskite solar cells achieved champion power conversion efficiencies above 21.6%, with median efficiencies exceeding 20% across large device batches. At the module scale, printed devices achieved active-area efficiencies up to approximately 17.3% on 25 cm² substrates. The project also demonstrated improved performance and stability using additively patterned interconnections compared with laser-scribed controls. Overall, the work establishes a data-driven, roll-compatible pathway toward high-throughput, low-capital-cost manufacturing of uniform and stable perovskite photovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2023

Temperature Dependence of Low‐Frequency Noise Characteristics of NiO x /β‐Ga 2 O 3 p–n Heterojunction Diodes

Temperature dependence of the low-frequency electronic noise in NiO x /β-Ga 2 O 3 p–n heterojunction diodes is reported. The noise spectral density is of the 1/f-type near room temperature but shows signatures of Lorentzian components at elevated temperatures and at higher current levels (f is the frequency). It is observed that there is an intriguing non-monotonic dependence of the noise on temperature near T = 380 K. The Raman spectroscopy of the device structure suggests material changes, which results in reduced noise above this temperature. The normalized noise spectral density in such diodes is determined to be on the order of 10 −14 cm 2 Hz −1 (f = 10 Hz) at 0.1 A cm −2 current density. In terms of the noise level, NiO x /β-Ga 2 O 3 p–n diodes perform excellently for new technology and occupy an intermediate position among devices of various designs implemented with different ultra-wide-bandgap semiconductors. The obtained results are important for understanding the electronic properties of NiO x /β-Ga 2 O 3 heterojunctions and contribute to the development of noise spectroscopy as the quality assessment tool for new electronic materials and device technologies.

1/f noise↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Sintering effects on NpO 2 grain size and morphology: The role of precursor Np phase

Neptunium dioxide (NpO 2 ) is a key phase in nuclear material processing as a target material for the production of plutonium-238 ( 238 Pu) and has been historically synthesized via the calcination of a Np oxalate precursor. Alternative synthesis methods for NpO 2 are now more prevalent, necessitating their study and comparison with the more common oxalate route. The purpose of this work was to investigate the microstructural properties of NpO 2 synthesized from a nitrate-based Np precursor phase via the assessment of NpO 2 particle size and morphology as a function of calcination temperature and time. Scanning electron microscopy (SEM) was used to probe the primary grain size and morphology of NpO 2 after calcination at temperatures ranging from 700 to 1100 °C and hold times ranging from 1 to 10 h. Post-image analysis using ImageJ software enabled the quantification of mean particle diameter. This analysis indicated that particle diameter increases with both increasing calcination temperature and hold time. Primary particles were shown to be clumped in irregular patterns into the overall rough, blocky aggregates, but this macroscopic morphology was not affected by calcination time or temperature. Although trends in primary grain size of NpO 2 were consistent with available literature from other Np precursor phases, the macroscopic morphology of the NpO 2 aggregates was quite different than reported for other precursors. Through comparison with historical literature on Np oxalate, this work emphasizes the importance of Np precursor on the physical properties of NpO 2 .

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Combinatorial deposition of Au–Bi alloys via high-rate magnetron sputtering

Gold–bismuth (Au–Bi) alloy films are promising candidate materials for inertial confinement fusion (ICF) hohlraums due to their high laser-to-x-ray conversion efficiency, particularly compared with Au, Ta–Au, and Bi hohlraums. However, the fabrication of uniform and dense Au–Bi alloy films remains a challenge. Here, we use a combination of Monte-Carlo modeling and experiments to demonstrate that the microstructure and properties of Au–Bi alloy films can be greatly improved when direct-current magnetron sputtering with high deposition rates of ⩾5 μm h -1 is used. Resultant films are ~90% of their maximum theoretical densities and have low O content of <1 at.%. Films with Bi content above 40 at. % exhibit high electrical resistivity >100μΩ cm, making them suitable for both magnetized and non-magnetized ICF schemes.

Materials science↗
DOE OSTI2025

Keldysh tuning of photoluminescence in a lead halide perovskite crystal

In 1964, Keldysh laid the groundwork for strong-field physics in atomic, molecular, and solid-state systems by delineating a ubiquitous transition from multiphoton absorption to quantum electron tunneling under intense AC driving forces. While both processes in semiconductors can generate carriers and result in photon emission through electron-hole recombination, the low quantum yields in most materials have hindered direct observation of the Keldysh crossover. Leveraging the large quantum yields of photoluminescence in lead halide perovskites, we show that we can not only induce bright light emission from extreme sub-bandgap light excitation but also distinguish between photon-induced and electric-field-induced processes. Our results are rationalized by the Landau-Dykhne formalism, providing insights into the non-equilibrium dynamics of strong-field light-matter interactions. These findings open new avenues for light upconversion and sub-bandgap photon detection, highlighting the potential of lead halide perovskites in advanced optoelectronic applications.

FOS: Physical sciences↗
DOE OSTI2024

Computational modeling of coupled mechanical damage and electrochemistry in ternary oxide composite electrodes

Performance degradation of ternary layered oxide cathodes largely originates from their loss of structural integrity in cyclic usage. Mechanical damage, such as intergranular fracture of the active particles, is not only a mechanical cleavage process but also interferes with electrochemical kinetics such as infiltration of liquid electrolyte, surface corrosion of the constituent primary particles, and may eventually isolate the primary grains from the electron conducting network. Here, in this work, we develop a computational framework that integrates electrochemistry of a LiNi x Mn y Co 1−x−y O 2 (NMC) composite cathode with mechanical damage of the active particles. To fully examine the intricate chemomechanical behavior of the electrode, we evaluate the effects of the anisotropic material properties, the influence of mechanical potential on Li transport, and the concurrent intergranular fracture and electrolyte penetration along the grain boundaries upon multiple cycles. Electrolyte infiltration benefits capacity retention but aggravates further mechanical damage by corrosion. Structural failure mostly occurs in the first charging due to the anisotropic mechanical strain between the primary grains, while the resulting damage remains stable in the later few cycles. The results are consistent with experimental observations and the integration of electrochemistry and mechanical failure enables a step further understanding of the complex mechanism of battery degradation.

Battery degradation↗
DOE OSTI2022

Answering old questions with new techniques: Understanding performance-limiting factors in transition metal dichalcogenide photoelectrochemical solar cells

In the late 1970s and early 1980s, several research groups reported high-efficiency and stable photoelectrochemical solar cells based on transition metal dichalcogenides (TMDS; e.g., MoS 2 , WSe 2 , and MoSe 2 ) immersed in iodide/tri-iodide electrolytes. A consensus emerged that smooth crystals were necessary for high efficiency based on significant evidence that rough crystals with exposed edge sites produced lower photocurrents and fill factors. However, anecdotal observations in the literature hinted at significant performance variation among apparently smooth crystals with the possibility of highly active “hot” edge sites. Furthermore, this mini-review article is a case study on how spatially resolved photoelectrochemical techniques developed in the 2020s are answering old questions regarding the origin of performance variation in high efficiency n-type TMD|I – ,I 3 – |Pt photoelectrochemical solar cells.

14 SOLAR ENERGY↗
DOE OSTI2026

Investigation Into LiCl-LiF+Li 2 O as a Low Temperature Electrolyte in Direct Electrolytic Reduction of UO 2

Direct electrolytic reduction (DER) of UO 2 in a binary LiCl-Li2O (1–3 wt%) at 650 °C has been widely reported. The process temperature can be reduced to 550 °C in theory by using a near eutectic ternary LiCl-LiF+Li 2O (∼2 wt%) electrolyte, which will result in substantial reduction in rate of salt vaporization. The feasibility of using the ternary electrolyte for the process was tested via material compatibility testing, electrochemical polarization testing, and controlled potential or current DER experiments. MgO, Pt, and 625 nickel samples were each contacted with the ternary salt for 168 h. Negligible changes to dimensions and mass of the samples were measured, and concentrations of corrosion products in the salt were 102 ppm or less. O2−oxidation was observed to occur at a lower potential than Cl-or F-on a Pt anode. DER of UO2was performed in six trials. Process variables included type of reference electrode, electrochemical control method, type of cathode basket, and electrolyte composition. UO 2conversion ranged from 28.2 to 99.9 % , and current efficiency ranged from 38 to 52%. Overall, results indicate that the use of the ternary salt is feasible for DER.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Thermo-Mechanical Phase-Field Modeling of Fracture in High-Burnup UO2 Fuels Under Transient Conditions

This study presents a novel multiphysics phase-field fracture model to analyze high-burnup uranium dioxide (UO2) fuel behavior under transient reactor conditions. Fracture is treated as a stochastic phase transition, which inherently accounts for the random microstructural effects that lead to variations in the value of fracture strength. Moreover, the model takes into consideration the effects of temperature and burnup on thermal conductivity. Therefore, the model is able to predict crack initiation, propagation, and complex morphologies in response to thermal gradients and stress distributions. Several simulations were conducted to investigate the effects of operational and transient conditions on fracture behavior and the resulting cracking patterns. High-burnup fuels exhibit reduced thermal conductivity, elevating temperature gradients and resulting in extensive radial and circumferential cracks. Transient heating rates and temperatures significantly affect fracture patterns, with higher heating rates generating steeper gradients and more irregular crack trajectories. This approach provides critical insights into fuel integrity during accident scenarios and supports the safety evaluation of extended burnup limits.

Chemistry↗