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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Mechanochemical synthesis of hydraulically reactive calcium silicate minerals via thermally-assisted mechanical grinding

This study explores a thermally assisted mechanochemical approach alternative to conventional cement synthesis as a potential to produce hydraulically reactive calcium silicate phases. Ball milling of mixed CaO/SiO 2 feedstocks at temperature ranges 100-300 °C increases the formation of the Ca-O-Si bonds and precursor reactivity. Spectroscopic analyses (FTIR, MAS-NMR, UV-Vis DRS) indicate increasing amorphization with milling temperature, attributed to improved mixing and thermally assisted diffusion. Upon hydration, all treated samples exhibit exothermic heat release, with the sample prepared at 300 °C showing the most pronounced reactivity. Thermal analysis reveals weight loss consistent with C-S-H formation, confirming cement-like behavior. In summary, moderate thermal input during milling promotes structural activation and enhances downstream hydraulic reactivity, providing a proof-of-concept for energy-reduced cement precursor processing.

Alite↗
DOE OSTI2025

Enabling hydrogen chemisorption on charged graphene

Two-dimensional (2D) materials, including graphitic derivatives, have long been of interest for hydrogen storage applications, due to their high theoretical storage capacity, low weight, and other useful properties. However, poor kinetics for hydrogen adsorption and surface diffusion as part of the proposed spillover process for hydrogenation have limited their technological potential. Here, we use first-principles calculations to study electronic doping as a means to improve hydrogen chemisorption on graphene, which we use here as a proxy for graphitic derivatives more broadly. We find that positively charged graphene sheets have vastly improved kinetics for hydrogen diffusion and adsorption, while they limit unwanted hydrogen desorption. This combination of effects should favor hydrogen chemisorption via spillover. We connect these trends to the C–H bond, which introduces states near the Fermi level. These states are depopulated as electrons are removed, thereby lowering the bond energy and permitting more facile movement of hydrogen. Our results suggest that spillover mechanisms for hydrogen chemisorption should be revisited if strategies to apply a large charge to graphitic systems can be realized. Moreover, switchable application of the charge may lead to the reversible chemisorption of hydrogen. While the large magnitude of charging required suggests that graphene itself may not be suitable for reversible hydrogen chemisorption, the factors we identify and discuss could significantly boost the prospects of graphitic derivatives and other 2D or layered materials for hydrogen storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural and dynamic properties of liquid water by training a neural network force field using first-principles molecular dynamics (FPMD) based on the strongly constrained and appropriately normed meta-generalized gradient approximation exchange-correlation approximation. The FPMD simulation based on density functional theory has become a powerful computational approach for studying a wide range of condensed phase systems. However, its large computational cost makes it difficult to incorporate NQEs in the simulation and investigate temperature dependence of various properties. To circumvent this difficulty, we use an artificial neural network model and employ the thermostatted ring polymer MD approach for studying the temperature dependence of NQEs on various properties. The NQEs generally bring the radial distribution functions closer to the experimental measurements. Translational diffusivity and rotational dynamics of water molecules are both slowed down by the NQEs. The competing inter-molecular and intra-molecular quantum effects on hydrogen bonds, as discussed by Habershon, Markland, and Manolopoulos [J. Chem. Phys. 131(2), 024501 (2019)], can explain the observed temperature dependence of the NQEs on the dynamical properties in our simulation.

Yao, Yi (ORCID:0000000299576979)↗
DOE OSTI2021

Modeling Coupled Chemo-Mechanical Behavior of Randomly Oriented NMC811 Polycrystalline Li-Ion Battery Cathodes

This paper develops a three-dimensional, transient, chemo-mechanical model that predicts the performance of single secondary particle Li-ion battery cathodes. The secondary particles are composed of numerous (approximately 60) randomly oriented single-crystal primary particles. The model incorporates concentration-dependent and anisotropic material properties. As much as possible, electrochemical, transport, and structural properties for crystalline NMC811 (Li x Ni 0.8 Mn 0.1 Co 0.1 O 2 ) are taken from prior publications. Weak Van der Waals bonding between primary particles is modeled empirically using a spring analogy, which enables local primary-particle separations (disintegration) and subsequent reattachments. The model fully couples Li diffusion and the mechanical response. Results include predictions of local Li-concentrations and stresses. High stresses are found near grain boundaries, especially when the lattice orientations are greatly misaligned. Particle separations are characterized in terms of a damage parameter. The model is used to predict the effects of design and operating conditions, including charge/discharge rates, cycling scenarios, and particle sizes.

25 ENERGY STORAGE↗
NASA NTRS1954

Formation and Combustion of Smoke in Laminar Flames

The nature and formation of smoke and its combustion were investigated. Smoke, which consist of tiny mesomorphous crystals tightly packed into popcorn-ball-like particles that agglomerate to give filaments, was found to contain about 5 percent of the hydrogen originally present in the fuel. Factors affecting smoke formation were studied in both diffusion flames and premixed Bunsen flames. It is suggested that smoking tendency increases with increasing stability of the carbon skeleton of the molecule, as determined by relative bond strength.

Schalla, Rose L↗
NASA NTRS1995

High temperature barrier coatings for refractory metals

Improvements in high temperature oxidation resistant metal coating technology will allow NASA and commercial entities to develop competitive civil space transport and communication systems. The success of investigations completed in this program will have a positive impact on broadening the technology base for high temperature materials. The work reported herein describes processes and procedures for successfully depositing coherent oxidation barrier coatings on refractory metals to prevent degradation under very severe operating environments. Application of the new technology developed is now being utilized in numerous Phase 3 applications through several prominent aerospace firms. Major achievements have included: (1) development of means to deposit thick platinum and rhodium coatings with lower stress and fewer microcracks than could be previously achieved; (2) development of processes to deposit thick adherent coatings of platinum group metals on refractory substrates that remain bonded through high temperature excursions and without need for intermediate coatings (bonding processes unique to specific refractory metals and alloys have been defined; (3) demonstration that useful alloys of refractory and platinum coatings can be made through thermal diffusion means; (4) demonstration that selected barrier coatings on refractory substrates can withstand severe oxidizing environments in the range of 1260 deg and 1760 deg C for long time periods essential to the life requirements of the hardware; and (5) successful application of the processes and procedures to prototype hardware. The results of these studies have been instrumental in improved thermal oxidation barrier coatings for the NASP propulsion system. Other Phase 3 applications currently being exploited include small uncooled thrusters for spacecraft and microsatellite maneuvering systems.

Malone, G. A.↗
NASA NTRS2003

Flame Spray Strain Gages with Improved Durability and Lifetimes

The focus of this APP research program was to improve the bond coats used in the fabrication of flame sprayed instrumentation. Typically. a bond coat is applied to a superalloy surface prior to the application of a thin dielectric coating onto which instrumentation is placed. After affixing the instrumentation, a much thicker ceramic topcoat is typically applied to protect the instrumentation from harsh environments. The fatigue life of NiCoCrAlY coated superalloys was extended beyond current state-of-the-art by relatively simple and cost effective means. Heat treatment in reduced oxygen partial pressures at 1750 to 1800 F effectively doubled the fatigue life of NiCoCrAlY coated substrates relative to as-sprayed substrates and when used in conjunction with platinum diffusion barriers yielded a four fold increase in the fatigue life of NiCoCrAlY coated substrates. Further improvements in the fatigue life of thermally sprayed coatings were made by employing intermediate coatings, which minimized thermal expansion differences between the bond coat and top coat. Combinatorial chemistry experiments yielded an optimum composition for an intermediate TCE matching coating that showed considerable promise in extending the fatigue life of thermal spray instrumentation. The intermediate coating had two functions: to reduce the surface roughness of the peaks and valleys associated with the as-sprayed NiCoCrAlY bond coat, and to produce a thin layer of a mixture of Al2O3 and NiCoCrAlY that exhibited an intermediate TCE. The optimal composition of the intermediate coating consisted of 60 wt% Al2O3 and 40 wt% NiCoCrAlY, as determined by energy dispersive analysis of x-rays (EDS). Intermediate coatings having this composition were prepared by physical vapor deposition and the resulting coating systems are being evaluated in our test facility.

Fralick, Gustave↗
DOE OSTI2026

Removal of deuterium retained in boron powder by oxygen or high-temperature bakeout

Fuel retention in dust accumulated in fusion devices is a potential operational hazard. Boronization is one of the leading wall-conditioning candidates for future fusion devices. Fuel retention characteristics of boron dust must be studied to accurately understand the potential hazards of boron dust in fusion devices. We evaluated the retention of deuterium (D) in commercially available boron powder as a proxy for tritium retention in boron dust. Diffuse reflectance infrared Fourier transform spectroscopy revealed that boron powder between 300 and 500 K exposed to neutral hydrogen (H 2 ) gas retains H via B-H bonding. We utilized D 2 exposures of 17,400 L on the boron powder, which led to retention on the order of 0.5 g D per 100 kg B or 1.2 g D per m 2 B, as estimated from temperature programmed desorption measurements. We evaluated how powder bakeouts under ultra-high vacuum (UHV), or in an oxygen (O 2 ) or H 2 gas backfilled environment can remove the retained fuel. Bakeouts below 523 K under UHV exhibited poor D removal, promoting recapture of D 2 present as background gas in the chamber. Higher temperature bakeouts led to the removal of over 80% of the retained D within 3 days (623 K) or 1 h (723 K). Bakeouts at 423 K under an O 2 gas environment removed ∼150% more retained D from the boron powder, when compared to bakeouts conducted under UHV. These results suggest that efficient fuel removal from boron dust can be achieved by high-temperature bakeout (>623 K) or by bakeouts at lower temperature (423 K) under an O 2 environment.

Bakeout↗
NASA NTRS2011

3D Modeling of Ultrasonic Wave Interaction with Disbonds and Weak Bonds

Ultrasonic techniques, such as the use of guided waves, can be ideal for finding damage in the plate and pipe-like structures used in aerospace applications. However, the interaction of waves with real flaw types and geometries can lead to experimental signals that are difficult to interpret. 3-dimensional (3D) elastic wave simulations can be a powerful tool in understanding the complicated wave scattering involved in flaw detection and for optimizing experimental techniques. We have developed and implemented parallel 3D elastodynamic finite integration technique (3D EFIT) code to investigate Lamb wave scattering from realistic flaws. This paper discusses simulation results for an aluminum-aluminum diffusion disbond and an aluminum-epoxy disbond and compares results from the disbond case to the common artificial flaw type of a flat-bottom hole. The paper also discusses the potential for extending the 3D EFIT equations to incorporate physics-based weak bond models for simulating wave scattering from weak adhesive bonds.

Leckey, C.↗
DOE OSTI2020

From Salt in Solution to Solely Ions: Solvation of Methyl Viologen in Deep Eutectic Solvents and Ionic Liquids

Solvation and transport properties of methlyviologen dichloride in mixtures of choline chloride (ChCl) and ethylene glycol (EG) including the deep eutectic solvent (DES) ethaline were studied through physical property measurements, cyclic voltammetry, and Raman spectroscopy. The transport properties of the solvate structures in ethaline and ChCl:EG mixtures were compared to a well-studied ionic liquid (IL), 1-methyl-1-propylpyrrolidinium bis(trifluoromethylsulfonyl)imide, [PYR 13 ][TFSI] through the lens of hole theory. Here by exchanging the chloride anion of ethaline with bis(trifuoromethylsufonyl)imide) anion, [TFSI], is found to increase the fluidity of the solvent and promoted stronger solute-solvent interactions. Raman spectroscopy shows that methylviologen is solvated by EG in solutions with ChTFSI but interstitially accommodated in void spaces in both ChCl solutions and [PYR 13 ][TFSI]. Here, complex solvents such as DESs are regarded as “designer solvents” and we demonstrate that the physical properties and solvation characteristics of these fluids can be varied by anion exchange of hydrogen bond acceptors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Isolating the Contributions of Specific Network Sites to the Diffuse Vibrational Spectrum of Interfacial Water with Isotopomer-Selective Spectroscopy of Cold Clusters

Decoding the structural information contained in the interfacial vibrational spectrum of water requires understanding how the spectral signatures of individual water molecules respond to their local hydrogen bonding environments. In this study, we isolated the contributions for the five classes of sites that differ according to the number of donor (D) and acceptor (A) hydrogen bonds that characterize each site. These patterns were measured by exploiting the unique properties of the water cluster cage structures formed in the gas phase upon hydration of a series of cations M+·(H2O)n (M = Li, Na, Cs, NH4, CH3NH3, H3O, and n = 5, 20-22). This selection of ions was chosen to systematically express the A, AD, AAD, ADD, and AADD hydrogen bonding motifs. The spectral signatures of each site were measured using two-color, IR-IR isotopomer-selective photofragmentation vibrational spectroscopy of the cryogenically cooled, mass selected cluster ions in which a single intact H2O is introduced without isotopic scrambling, an important advantage afforded by the cluster regime. The resulting patterns provide an unprecedented picture of the intrinsic line shapes and spectral complexities associated with excitation of the individual OH groups, as well as the correlation between the frequencies of the two OH groups on the same water molecule, as a function of network site. The properties of the surrounding water network that govern this frequency map are evaluated by dissecting electronic structure calculations that explore how changes in the nearby network structures, both within and beyond the first hydration shell, affect the local frequency of an OH oscillator. The qualitative trends are recovered with a simple model that correlates the OH frequency with the network-modulated local electron density in the center of the OH bond.

Yang, Nan↗
DOE OSTI2023

Chemical and Electronic Structure at the Interface between a Sputter-Deposited Zn(O,S) Buffer and a Cu(In,Ga)(S,Se) 2 Solar Cell Absorber

The chemical and electronic structure of the interface between a sputter-deposited Zn(O,S) buffer layer and an industrial Cu(In,Ga)(S,Se) 2 (CIGSSe) absorber for thin-film solar cells is investigated with X-ray and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy. We find a CIGSSe absorber surface band gap of 1.61 (±0.14) eV, which is significantly increased as compared to the minimal value derived with bulk-sensitive methods (≈1.1 eV). We find no indication for diffusion of absorber elements into the buffer layer. Surface- and bulk-sensitive measurements of the buffer layer suggest the presence of S-Zn and S-O bonds in the Zn(O,S) layer. We find that the naturally existing downward band bending toward the CIGSSe absorber surface is increased by the formation of the interface, likely enhancing carrier separation under illumination. We also derive a flat conduction band alignment, in line with the reported high conversion efficiencies of corresponding large-area solar cells.

14 SOLAR ENERGY↗
DOE OSTI2025

Heterobinuclear Molecular Precursors Direct the Formation of Supported Subnanometer Cu–M Clusters with Tunable Catalytic Behavior

Subnanometer bimetallic clusters hold great promise for catalytic applications due to their unique electronic properties and high surface-to-volume ratios. However, precise control over their composition and size remains a major challenge, particularly for immiscible metal pairs. Here, we report a surface-anchored molecular approach for synthesizing ∼0.7–0.8 nm Cu–M (M = Ru, Mo, W, Fe) bimetallic clusters on mesoporous silica supports, using heterobinuclear N-heterocyclic carbene (NHC)-based complexes as precursors. The NHC ligand functionalized with an alkoxysilane anchor enables robust grafting to the silica interface. Controlled calcination and reduction lead to subnanometer clusters with tunable composition, dictated by the metal–metal bond stability in the precursor. In situ transmission electron microscopy reveals cluster growth proceeds via sintering of adjacent surface-bound units, while elevated temperatures above 300 °C triggering diffusion and phase separation. Catalytic testing in ethylene hydrogenation demonstrates composition-dependent activity and kinetics, with CuRu and CuW clusters exhibiting lower apparent activation energy barriers compared with monometallic Cu nanoparticles. This study establishes a generalizable strategy for the interfacial synthesis of alloyed clusters from molecular precursors and provides mechanistic insight into how precursor design governs nanostructure formation and catalytic behavior.

N-heterocyclic carbene↗
NASA NTRS1991

Acousto-ultrasonics - Retrospective exhortation with bibliography

Major research on the acousto-ultrasonic (AU) technique (also known as the stress-wave-factor technique) encompassing aspects of acoustic emission and ultrasonic materials characterization methodology is reviewed. AU deals primarily with such factors as the assessment of the integrated effects of diffuse defect states, thermomechanical degradation, and population of subcritical flaws that influence AU measurements correlating with mechanical property variations. AU is used to evaluate fiber-reinforced composites, adhesive bonds, lumber, paper and wood products, cable and rope, and human bone. The AU technique has been demonstrated to be sensitive to interlaminar and adhesive bond strength variations and has been shown to be useful in assessing microporosity and microcracking produced by fatigue cycling. An extensive bibliography ranging from 1985 to 1991 is presented.

Vary, Alex↗
NASA NTRS1994

The origin of variations in the 2175 A extinction bump

In this paper, small graphite grains are assumed to produce the 2175 A interstellar extinction bump. The principal observational characteristic of the bump in the invariance of its central wavelength (2174 +/- 9 A) among various lines of sight through diverse environments. On the other hand, its Full Width at Half Maximum (FWHM) varies from about 0.80/micrometer to 1.2/micrometer among the same lines of sight. In this paper, the variations in bump width among different sight lines is attributed to coatings on the graphite grains. The necessary properties of the coating material are investigated. Simple neutral polycycli aromatic hydrocarbons (PAHs) have measured laboratory absorptions remarkably similar to those required to explain the broadening of the bump. Only 1.5% of cosmic carbon in PAHs is required to produce very broad bumps. Alternatively, about 2%-4% of the combined abundances of the refractory elements Fe and Mg, more highly depleted onto grains in dense regions than in the diffuse interstellar medium, could explain the mantles if their absorption rises rapidly with energy, as it does for MgO. Coatings of amorphous carbon, hydrogenated or not, diamond-like bonded carbon, or water ice do not have published optical constants that vary rapidly enough in wavenumber to produce the variations.

Mathis, John S.↗
NASA NTRS2007

High Temperature Stability of Dissimilar Metal Joints in Fission Surface Power Systems

Future generations of power systems for spacecraft and lunar surface systems will likely require a strong dependence on nuclear power. The design of a space nuclear power plant involves integrating together major subsystems with varying materia1 requirements. Refractory alloys are repeatedly considered for major structural components in space power reactor designs because refractory alloys retain their strength at higher temperatures than other classes of metals. The relatively higher mass and lower ductility of the refractory alloys make them less attractive for lower temperature subsystems in the power plant such as the power conversion system. The power conversion system would consist more likely of intermediate temperature Ni-based superalloys. One of many unanswered questions about the use of refractory alloys in a space power plant is how to transition from the use of the structural refractory alloy to more traditional structural alloys. Because deleterious phases can form when complex alloys are joined and operated at elevated temperatures, dissimilar material diffusion analyses of refractory alloys and superalloys are needed to inform designers about options of joint temperature and operational lifetime. Combinations of four superalloys and six refractory alloys were bonded and annealed at 1150 K and 1300 K to examine diffusional interactions in this study. Joints formed through hot pressing and hot isostatic pressing were compared. Results on newer alloys compared favorably to historical data. Diffusional stability is promising for some combinations of Mo-Re alloys and superalloys at 1150 K, but it appears that lower joint temperatures would be required for other refractory alloy couples.

Locci, Ivan E.↗
NASA NTRS2019

Modeling of the Influence of a Damaged Thermally Grown Oxide (TGO) Layer in an Environmental Barrier Coating System

Environmental barrier coatings (EBC) are an enabling technology for the successful application of ceramic matrix composites (CMCs) in air-breathing gas turbine engines. EBCs are susceptible to a number of failure modes including oxidation/delamination, recessions, chemical attack and dissolution, thermomechanical degradation, erosion, and foreign object impact damage in a combustion environment. Spallation of environmental barrier coating (EBC), induced by a thermally grown oxide (TGO) layer, is a key EBC failure mode. The TGO layer, resulting from steam oxidation, grows either from a silicon bond coat layer (if present) or from a silicon carbide (SiC) based substrate itself. The TGO layer evolves (i.e., thickness increases with time) as water vapor and oxygen gradually diffuse through the EBC, and the EBC spalls off once the TGO layer reaches some critical thickness. The critical thickness of the TGO layer for failure is in the range of 20-30 microns, but it can vary due to exposure temperature, microstructure etc. Current work at NASA Glenn Research Center, under the Revolutionary Tools and Methods (RTM) subproject is aimed at addressing associated failure modes in EBC systems and developing robust analysis tools to aid in the design/analysis of these systems. The objective of the current work is to conduct a sensitivity study to examine the influence of uniformly and non-uniformly grown oxide layers on the associated driving forces leading to spallation of the EBC when subjected to isothermal loading. The effect of damage in the TGO layer on the resulting stress states is also assessed both in uniform and non-uniform TGO layers.

Mital, Subodh K.↗
NASA NTRS2021

Modeling of the Influence of Thermally Grown Oxide (TGO) Layers on the Driving Forces in Environmental Barrier Coating Systems

Environmental barrier coatings (EBC) are an enabling technology for the successful application of ceramic matrix composites (CMCs) in air-breathing gas turbine engines. EBCs are susceptible to several failure modes including oxidation/delamination, recession, chemical attack and dissolution, thermomechanical degradation, erosion, and foreign object impact damage in a combustion environment. Spallation of environmental barrier coating (EBC), induced by a thermally grown oxide (TGO) layer, is a key EBC failure mode. The TGO layer, resulting from steam oxidation, grows either from a silicon bond coat layer (if present) or from a silicon carbide (SiC) based substrate itself. The TGO layer evolves (i.e., thickness increases with time) as water vapor and oxygen gradually diffuse through the EBC, and the EBC spalls off once the TGO layer reaches some critical thickness. The critical thickness of the TGO layer for failure is in the range of 20-30 microns, with the actual value depending upon exposure temperature, microstructure, etc. Current work at NASA Glenn Research Center, under the Transformative Tools and Technology (TTT) subproject is aimed at addressing associated failure modes in EBC systems and developing robust analysis tools to aid in the design/analysis of these systems. The objective of the current work is to conduct a sensitivity study to examine the influence of uniformly and non-uniformly grown oxide layers on the associated driving forces leading to spallation of the EBC when subjected to isothermal loading. The effect of damage in the TGO layer on the resulting stress states is also assessed both in uniform and non-uniform TGO layers.

Coatings↗