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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Mesophase pitch-based high performance carbon fiber production using coal extracts from mild direct coal liquefaction

Mild direct coal liquefaction (autogenous pressure, no catalyst, no H2 gas) of Springfield coal in fluid catalytic cracking decant oil is shown to effectively produce coal extract precursors to spinnable mesophase pitch. Here this work demonstrates that the coal extract can be thermally treated to obtain mesophase pitch in a facile one-step process, bypassing the production of an intermediate isotropic pitch. Furthermore, the presence of 25 wt.% coal in the initial slurry can increase the yield to mesophase pitch nearly twofold and yield to carbon fiber by approximately 70%. The coal extract-derived mesophase pitch was melt-spun and heat treated to produce carbon fiber with graphitic texture, high modulus (>400 GPa) and tensile strength up to 943 MPa. Overall, this work demonstrates that coal can be effectively utilized to markedly amplify the mesophase pitch and carbon fiber yield from fluid catalytic cracking decant oil by relatively simple processing, while conserving utility as a precursor to high performance carbon fiber and potentially other high value graphitic products.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of convection heat transfer on multiscale rough superhydrophobic and liquid infused surfaces

Multiscale rough superhydrophobic or slippery liquid infused porous surfaces have gained much interest in recent years for their improved transport phenomena properties. While there have been several studies on drag reduction and condensation on non-wetting surfaces, convection heat transfer that is important in many thermal and thermochemical applications has not been addressed systematically. Here, this article utilizes a fractal description of rough surface topographies to develop analytical models for the Nusselt number and the thermal hydraulic factor for fluid flow and heat transfer inside a cylinder with non-wetting surfaces. For air-infused superhydrophobic surfaces, the model considers the dynamic stability of the air/fluid interface in the asperities. Using the analytical formulations and the stability criteria, systematic studies are presented on the effects of the fractal surface parameters, cylinder radius and Reynolds number on the convective heat transfer characteristics, from which surface texture design maps are developed for maximizing the convection heat transfer. It is shown that multiscale non-wetting surfaces are most effective in the range of lower Reynolds number and small cylinder radius for achieving the best convective heat transfer and thermal hydraulic performance. Applying the models to actual non-wetting surface topographies fabricated using electrodeposition and chemical etching, it is shown that contrary to prevailing notion, superhydrophobicity, characterized by the highest contact angles, does not always lead to the maximum convective heat transfer performance, and that under certain fluid flow conditions, hydrophobic surfaces may offer a greater thermal performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ruthenium supported on silicate and aluminosilicate mesoporous materials applied to selective sugar hydrogenation: Xylose to xylitol

A series of ruthenium-based catalysts supported on a set of silicate and aluminosilicate mesoporous molecular sieves was synthesized and tested in xylose hydrogenation. The materials were characterized in terms of morphology, textural properties, acidity, as well as ruthenium loading, dispersion, and oxidation state. In general, the aluminosilicates-based catalysts displayed a higher activity compared to their respective silicate supports, which can be ascribed to a higher Ru content and dispersion, enhanced by a higher acidity. The most active synthesized catalyst (Ru/Al-MCM-4) displayed an improved performance compared to a commercial Ru/C catalyst due to a better xylitol selectivity. Two modelling approaches were implemented to describe the kinetic rate. The first model was based on the hypothesis that xylose molecules and hydrogen are adsorbed in different active sites on the catalyst surface, while the second model supposes the formation of an intermediate on the catalyst surface that reacts to form xylitol. Both models gave a very good description of the experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The interpenetration polymer network in a cement paste–waterborne epoxy system

The formation of the interpenetrating polymer network (IPN) structure within the cement-polymer system has been revealed by experiments from 2 dimensional to 3-dimensional scales. However, the microstructure design and performance prediction of IPN as a function of specific C-S-H/polymer components or ingredients' parameters e.g. water to cement ratios (w/c), polymer to cement ratios (p/c), monomer components, degree of polymerization (DP), etc. is by far not available. Here we developed a mesoscale model for IPN visualization based on the Flory-Huggins interaction theory which was applied to cement science for the first time. All the ingredients in the micro-structure were considered as soluble beads with rational sizes based on their properties obtained by molecular dynamic methods. The interaction parameters of each bead were then determined based on their element ratios and chemical backbones. The model was validated with the waterborne epoxy-cement material (WECM) in which a novel waterborne epoxy resin (WEP) was prepared and impregnated. The verification results on the 2D-3D scale show that the developed model predicts the WECM's IPN structures by rule and line concerning DP, w/c, and p/c in the mixture. The C-S-H beads were progressively scaled in size which alters the C-S-H texture to have completely different dissolution characteristics. Beads of diameter ~6 Å are more unstable and soluble which enable them to form a continuous phase in water or a composite structure with WEP. In contrast, beads with diameters larger than 10 Å have different properties with stronger nucleation effects. The results also suggest the impregnation content of WEP in cement-based material should be limited to 10% vol. to prevent the polymer IPN from decomposing into discrete clusters. The application of Flory-Huggins theory in cement-based composites demonstrates great potential in performance prediction and microstructure design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preferred orientation of calcium aluminosilicate hydrate compacts: Implications for creep and indentation

Nano/micro-indentation has been extensively used to examine elastic properties and creep of cement-based materials. However, there have been inconsistencies in the measured elastic moduli and debate on the creep mechanism of calcium (alumino) silicate hydrates (C-(A-)S-H). To bring new insights, we examined the deviatoric stress-induced preferred orientation of calcium aluminosilicate hydrate (C-A-S-H), portlandite, and ettringite compacts, using synchrotron-based X-ray diffraction. Intense preferred orientations were observed in C-A-S-H compacts, and the c-axis of unit cells is highly aligned with the compression direction; weaker c-axis related fiber-type texture formed in portlandite and ettringite. Higher humidity, greater compacting pressure, and/or increased duration of the pressure intensified the C-A-S-H preferred orientation, which is facilitated by gel-pore water lubrication. This pressure-induced time-dependent preferential re-orientation of crystallites can contribute to the creep of cement-based materials, and it may cause overrepresentation of the soft c-axis of C-(A-)S-H unit-cell in nanoindentation experiments and underestimation of Young's modulus.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High pressure experimental investigation of clinopyroxene dissolution in a K-basaltic melt

Dissolution of clinopyroxene (cpx) in a K-basaltic melt from the Campi Flegrei Volcanic District (Italy) has been investigated through dissolution and dissolution-crystallization experiments at pressure of 0.8 GPa, superliquidus temperature of 1350 °C, and dwell times between 0.5 and 1 h. The obtained dissolution rates range from 7.9·10 –6 cm s –1 to 6.1·10 –6 cm s –1 as a function of dwell time. In the dissolution-crystallization experiment (1300 °C; 0.8 GPa; 2 h), the formation of overgrowth rims accompanied by new cpx crystals suggests that the injection of recharge magmas in basaltic reservoir may lead to inverse or oscillatory zonation. The interaction between cpx and K-basaltic melt at ~1570 °C was studied by in situ radiography using synchrotron radiation combined with the Paris-Edinburgh press. Here, this resulted in cpx resorption to occur depending on the temperature conditions with respect to the liquidus temperature of the cpx (T cpxL ). The calculated cpx dissolution rates are ~5·10 –3 cm s –1 at T ≤ T cpxL and ~ 3·10 –2 cm s –1 at T ≥ T cpxL . The role of crystal dissolution in the estimation of magma residence times has been also tested for a natural magmatic system by interpolating the dissolution rates (~10 –5 –10 –6 cm s –1 ) with the textural data of cpx phenocrysts from the Agnano-Monte Spina pyroclastic deposit at Campi Flegrei caldera (Campanian region, Italy). Results from calculations indicate that the time required for partial or complete resorption of phenocrysts varies from ~0.5 to ~40 h, and that the effect of crystal dissolution may be relevant to estimate magma residence times whether significant dissolution occurs during magma mixing processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Interaction between dissolution and precipitation during olivine carbonation: Implications for CO 2 mineralization

Large-scale carbonation of olivine is considered a promising approach for in situ mineral carbonation, offering a permanent and stable method for CO 2 storage. A critical aspect of this process is understanding how dissolution and precipitation interact, as this could drive fracturing and enhance further reactions. In this study, we conducted carbonation experiments on olivine using CO 2 -saturated aqueous solutions of NaHCO 3 and NaCl. Two experimental setups were used: one representing an open geochemical system and the other a closed system, corresponding to reaction-limited and flow-limited scenarios, respectively. Further, post-reaction textural analysis using scanning electron microscopy (SEM) revealed surface coatings of reaction products in the closed system, while etch pits and etch channels were prevalent in the open system. Although no direct evidence of reaction-driven fracturing was observed, etch pits and etch channels may serve as initiation points for subcritical crack formation and growth, potentially maintaining permeability and exposing new unreacted surfaces. Using linear elastic fracture mechanics (LEFM) model, we estimate that microcracks could propagate under a pressure of 0.1 GPa if reaction products accumulate within the etch pits. Our findings offer new insights into the mechanisms governing olivine carbonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Large-scale metal strip for power storage and energy conversion applications by machining-based deformation processing

Machining-based deformation processing is used to produce metal foil and flat wire (strip) with suitable properties and quality for electrical power and renewable energy applications. In contrast to conventional multistage rolling, the strip is produced in a single-step and with much less process energy. Examples are presented from metal systems of varied workability, and strip product scale in terms of size and production rate. By utilizing the large-strain deformation intrinsic to cutting, bulk strip with ultrafine-grained microstructure, and crystallographic shear-texture favourable for formability, are achieved. In conclusion, implications for production of commercial strip for electric motor applications and battery electrodes are discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Equivariant graph convolutional neural networks for the representation of homogenized anisotropic microstructural mechanical response

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

anisotropy↗
DOE OSTI2022

A comparative study of mechanical and chemical durability of non-wetting superhydrophobic and lubricant-infused surfaces

Fabrication of bioinspired non-wetting superhydrophobic surfaces (SHS) and lubricant-infused surfaces (LIS) has been studied extensively on a variety of materials. In contrast, durability of the surfaces exposed to harsh mechanical and chemical environments has been the subject of little attention. This study considers the mechanical and chemical durability of SHS and LIS copper surfaces fabricated via facile electrodeposition and chemical etching methods. The as-fabricated surfaces demonstrate excellent non-wetting characteristics with water contact angle of 160° and sliding angle below 5°. The surfaces are subject to mechanical wear through scratch test and water jet impingement at 15 psi and 20 psi as well as accelerated corrosion following the ASTM-E407 standard. The performance of the electrodeposited and etched non-wetting surfaces is systematically assessed in terms of contact and sliding angles and corrosion rate in a simulated marine environment. All surfaces are shown to be robust to mechanical wear after scratch test, with excellent stability of contact and sliding angles, and up to two orders of magnitude reduced corrosion rate compared to bare copper surface. SHS retained steadfast non-wetting characteristics under high-pressure water jet tests compared to the other surfaces while LIS, regardless of texturing method, showed one to two orders of magnitude reduced corrosion rate compared to bare copper surface throughout water jet impingement and chemical durability tests. The study presents for the first time a systematic comparison of durability of SHS and LIS through a common set of fabrication and testing protocol and helps identify appropriate non-wetting surfaces and fabrication methods based on the use environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Modeling brittle fracture due to anisotropic thermal expansion in polycrystalline materials

Here, this work investigated brittle fracture of polycrystalline materials due to thermal stresses arising from anisotropic thermal expansion. We used phase-field fracture simulations with the properties of alpha-uranium (α-U) and assumed a linear elastic mechanical response. Three-dimensional simulations were used to predict fracture for various conditions and crystallographic textures. We found that fracture was more pronounced during cooling than during heating because the anisotropy increased with temperature. We also found that the total crack surface area increased with increasing average misorientation, while the net shape change of the material decreased with increasing misorientation. Two-dimensional simulations in which one crystallographic coefficient of thermal expansion (CTE) was set to zero indicated that the expansion behavior in the crystallographic direction with the smallest CTE was the primary cause of fracture.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

SAM-I-Am: Semantic boosting for zero-shot atomic-scale electron micrograph segmentation

Image segmentation is a critical enabler for tasks ranging from medical diagnostics to autonomous driving. However, the correct segmentation semantics — where are boundaries located? what segments are logically similar? — change depending on the domain, such that state-of-the-art foundation models can generate meaningless and incorrect results. Moreover, in certain domains, fine-tuning and retraining techniques are infeasible: obtaining labels is costly and time-consuming; domain images (micrographs) can be exponentially diverse; and data sharing (for third-party retraining) is restricted. To enable rapid adaptation of the best segmentation technology, we propose the concept of semantic boosting: given a zero-shot foundation model, guide its segmentation and adjust results to match domain expectations. Here, we apply semantic boosting to the Segment Anything Model (SAM) to obtain microstructure segmentation for transmission electron microscopy. Our booster, SAM-I-Am, serves as a post-processing engine that extracts geometric and textural features of various intermediate masks to perform mask removal and mask merging operations. We demonstrate a zero-shot performance increase of (absolute) +21.35%, +12.6%, +5.27% in mean IoU, and a -9.91%, -18.42%, -4.06% drop in mean false positive masks across images of three difficulty classes over vanilla SAM (ViT-L).

36 MATERIALS SCIENCE↗
DOE OSTI2025

ExaCA v2.0: A versatile, scalable, and performance portable cellular automata application for additive manufacturing solidification

The previously established ExaCA software for performance portable alloy grain structure simulation has been updated to better represent the solidification behavior during complex alloy processing conditions, such as those encountered during metal additive manufacturing (AM), and for improved performance and scalability. Here, an extension to the time–temperature history input data format and the core ExaCA algorithm to include an arbitrary number of melting and solidification events yielded improved prediction of texture for various melt pool geometries, expanding the range of AM-relevant conditions that can be accurately simulated. Improved heat transport process simulation coupling, including the creation of large raster datasets from single track time–temperature history data and in-memory coupling with the new, performance portable finite difference code Finch, were also demonstrated in example studies on the effect of multilayer AM microstructure predictions on hatch spacing and cell size, respectively. Additional new features are detailed and demonstrated, including the ability to perform simulations using various interfacial response function forms, execute simulations on state-of-the-art hardware, improved usability through post-processing versatility, and improved strong and weak scaling performance. The performance, physics, and versatility improvements demonstrated here will further enable large-scale studies on AM process–microstructure relationships that were not previously possible. Furthermore, the usability improvements and ability to run coupled AM process–microstructure simulations using the Finch-ExaCA workflow will facilitate broader use of this open-source software by the computational materials community.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A scalable framework for efficient coupling of thermal and microstructural simulations in additive manufacturing

Predicting microstructure evolution in metal additive manufacturing (AM) is important for process optimization, but spatiotemporal scale disparities between thermal transport and microstructure evolution create significant challenges for efficient data transfer between simulation codes. To address this, we present Stork, a scalable framework for coupling thermal and microstructural simulations. Stork uses a sparse data representation to identify and store active solidification sub-volumes, enabling highly parallel quad-linear interpolation from coarse thermal grids to fine microstructure grids without large intermediate storage. We demonstrate the framework by coupling the semi-analytic heat transfer code 3DThesis with the time-parallel cellular automata code Toucan. This approach achieves over two orders of magnitude reduction in data generation time and file size compared to prior workflows. Numerical studies show that quad-linear interpolation preserves grain morphology and crystallographic texture in laser powder bed fusion (LPBF) simulations for coarsening ratios up to 16. Overall, Stork provides a scalable pathway for high-throughput, component-scale AM simulations on modern high-performance computing systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

W-induced morphological modification of NiFe layered double hydroxides as efficient electrocatalysts for overall water splitting

Layered double hydroxides (LDHs) are one of the most efficient electrocatalysts for water splitting due to their nanosheet features and compositional flexibilities. This work explored the impact of W precursor concentration (0 ~ 10 mM) on LDH morphologies and performance in hydrogen production. Using an electrodeposition W-doping process, W-induced NiFe LDHs (NiFeW-LDHs) were in-situ grown on carbon fiber papers for water splitting. A performance peak was found at a W doping of 5 mM with well-aligned nanosheets, which not only boosted the charge transfer ability and gas evolution but also offered more than a four-fold electrochemical surface area increase compared to film-like NiFe hydroxides. The NiFeW-LDHs exhibited remarkable performance compared to NiFe hydroxides, showing decreased overpotentials of 31 mV and 114 mV for the oxygen evolution reactions (OERs) and hydrogen evolution reactions (HERs) at 10 mA/cm 2 and -10 mA/cm 2 , respectively, in alkaline media. The performance enhancement at 5 mM W-doping was linked to the well-aligned NiFeW-LDH nanosheets; smaller, less-textured nanosheets were observed with lower or higher W precursor concentrations (2.5 mM or >7.5 mM), leading to inferior OER and HER performances. Hence, an appropriate W doping is crucial to generating the morphologies that contribute to the higher performance of NiFeW-LDHs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Artificial intelligence driven laser parameter search: Inverse design of photonic surfaces using greedy surrogate-based optimization

Photonic surfaces designed with specific optical characteristics are becoming increasingly crucial for novel energy harvesting and storage systems. The design of these surfaces can be achieved by texturing materials using lasers. The optimal adjustment of laser fabrication parameters to achieve target surface optical properties is an open challenge. Thus, we develop a surrogate-based optimization approach. Our framework employs the Random Forest algorithm to model the forward relationship between the laser fabrication parameters and the resulting optical characteristics. During the optimization process, we use a greedy, prediction-based exploration strategy that iteratively selects batches of laser parameters to be used in experimentation by minimizing the predicted discrepancy between the surrogate model’s outputs and the user-defined target optical characteristics. This strategy allows for efficient identification of optimal fabrication parameters without the need to model the error landscape directly. We demonstrate the efficiency and effectiveness of our approach on two synthetic benchmarks and two specific experimental applications of photonic surface inverse design targets. By calculating the average performance of our algorithm compared to other state of the art optimization methods, we show that our algorithm performs, on average, twice as well across all benchmarks. Additionally, a warm starting inverse design technique for changed target optical characteristics enhances the performance of the introduced approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Sound velocity and compressibility of melts along the hedenbergite (CaFeSi2O6)-diopside (CaMgSi2O6) join at high pressure : Implications for stability and seismic signature of Fe-rich melts in the mantle

Iron-rich silicate melts play an important role in the magmatic history of the Earth and the 16 Moon. However, their elastic properties at high pressures, especially the sound velocity, are poorly 17 understood. Here we determined the ultrasonic sound velocity for the first time of a hedenbergite 18 (Hd, CaFeSi2O6) melt and a melt mixture of 50 mol% hedenbergite + 50 mol% diopside (Hd50Di50) 19 at high pressure and temperature conditions up to 6 GPa and 2329 K, using high-pressure ultrasonic 20 technique combined with synchrotron radiation in a multi-anvil apparatus. Our results show that 21 Fe can significantly reduce the sound velocity while increase the density of silicate melts. 22 Comparing the Di, Hd, and Hd50Di50 melts, we find that the sound velocity does not mix linearly 23 2 for melts in the Hd-Di join, whereas the density for Hd-Di melts at high pressures can be well-24 described by linear mixing. Combined with melt geometry and melt compaction models, we 25 applied our results to study the stability and seismic signature of Fe-rich silicate melts in the Earth’s 26 upper mantle. For the low-velocity zone (LVZ) in mantle asthenosphere, although the degree of 27 seismic velocity reduction can be explained by the presence of a small amount of partial melt 28 distributed in film/band geometry along grain boundaries, Fe-rich melts formed at this depth are 29 unlikely to be gravitationally stable, but may be dynamically unextractable if the melt supply is 30 continuous. For the low-velocity layer (LVL) above the mantle transition zone, the presence of Fe-31 rich melts (with FeO>~10 wt%) distributed in textural equilibrium with the ambient mantle is a 32 plausible explanation.

diopside↗