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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Oxidation Driven Thin‐Film Solid‐State Metal Dealloying Forming Bicontinuous Nanostructures

Abstract Solid‐state metal dealloying (SSMD) is a promising method for fabricating nanoscale metallic composites and nanoporous metals across a range of materials. Thin‐film SSMD is particularly attractive due to its ability to create fine features via solid‐state interfacial reactions within a thin‐film geometry, which can be integrated into devices for various applications. This work examines a new dealloying couple, namely the Nb–Al alloy with the dealloying agent Sc, as previously predicted in the machine‐learning (ML) models. Prior ML predictions aimed to guide the design of nanoarchitectured materials through dealloying, relying on intuition‐driven discovery within a large parameter space. However, this work reveals that at the nanoscale, the involvement of oxygen in thin film processing may instead drive the dealloying process, resulting in the formation of bicontinuous nanostructures similar to those formed by metal‐agent dealloying. The phase evolution, as well as chemical and morphological changes, are closely analyzed using a combination of X‐ray absorption spectroscopy, diffraction, and scanning transmission electron microscopy to understand the mechanisms behind nanostructure formation. The findings suggest a potential pathway for utilizing oxygen to drive the formation of bicontinuous metal–metal oxide nanocomposites, paving the way for further development of functional nanoporous materials in diverse fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystal-growth-dominated fabrication of metal-organic frameworks with orderly distributed hierarchical porosity

Constructing architectures with hierarchical porosity has been widely considered as the most efficient way to bypass the problems related to slow mass transfer and inaccessibility of internal space in MOFs. Now, a crystal-growth-dominated strategy is proposed to fabricate hierarchically porous MOFs (HP-MOFs). When the crystal growth is dominated by the monomer attachment, the aggregation of nonionic surfactant or polymer can be easily captured and released during the crystal growth process, resulting in the formation and ordering hierarchical pores along the radial direction. Furthermore, owing to the accelerated mass diffusion and more exposed active sites of this design, HP-MOFs exhibited an enhanced catalytic efficiency in styrene oxidation.

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

Intrinsic and environmental drivers of pairwise cohesion in wild Canis social groups

Animals within social groups respond to costs and benefits of sociality by adjusting the proportion of time they spend in close proximity to other individuals in the group (cohesion). Variation in cohesion between individuals, in turn, shapes important group-level processes such as subgroup formation and fission–fusion dynamics. Although critical to animal sociality, a comprehensive understanding of the factors influencing cohesion remains a gap in our knowledge of cooperative behavior in animals. We tracked 574 individuals from six species within the genus Canis in 15 countries on four continents with GPS telemetry to estimate the time that pairs of individuals within social groups spent in close proximity and test hypotheses regarding drivers of cohesion. Pairs of social canids (Canis spp.) varied widely in the proportion of time they spent together (5%–100%) during seasonal monitoring periods relative to both intrinsic characteristics and environmental conditions. The majority of our data came from three species of wolves (gray wolves, eastern wolves, and red wolves) and coyotes. For these species, cohesion within social groups was greatest between breeding pairs and varied seasonally as the nature of cooperative activities changed relative to annual life history patterns. Across species, wolves were more cohesive than coyotes. For wolves, pairs were less cohesive in larger groups, and when suitable, small prey was present reflecting the constraints of food resources and intragroup competition on social associations. Pair cohesion in wolves declined with increased anthropogenic modification of the landscape and greater climatic variability, underscoring challenges for conserving social top predators in a changing world. We show that pairwise cohesion in social groups varies strongly both within and across Canis species, as individuals respond to changing ecological context defined by resources, competition, and anthropogenic disturbance. Our work highlights that cohesion is a highly plastic component of animal sociality that holds significant promise for elucidating ecological and evolutionary mechanisms underlying cooperative behavior.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Implementation and verification of a user-defined element (UEL) for coupled thermal-hydraulic-mechanical-chemical (THMC) processes in saturated geological media

Efficient and accurate modeling of the coupled thermal-hydraulic-mechanical-chemical (THMC) processes in various rock formations is indispensable for designing energy geo-structures such as underground repositories for high-level nuclear wastes. Here, this work focuses on developing and verifying an implicit finite element solver for generic coupled THMC problems in geological settings. Starting from the mass, momentum, and energy balance laws, a specialized set of governing equations and a thermoporoelastic constitutive model is derived. This system is then solved by an implicit finite element (FE) scheme. Specifically, the residuals and the Jacobians are scripted in a user-defined element (UEL) subroutine which is then combined with the general-purpose FE software Abaqus Standard to solve initial-boundary value problems. Considering the complexity of the system, the UEL development follows a stepwise manner by first solving the coupled hydraulic-mechanical (HM) and thermal-hydraulic-mechanical (THM) equations before moving on to the full THMC problem. Each implementation step consists of at least one verification test by comparing computed results with closed-form analytical solutions to ensure that the various coupling effects are correctly realized. To demonstrate the robustness of the algorithm and to validate the UEL, a three-dimensional case study is performed with reference to the in-situ heating test of ATLAS at Belgium in 1980s. A hypothetical radionuclide leakage event is then simulated by activating the chemical-concentration degree of freedom and prescribing a constant high concentration at the heater's surface. The model predicts a limited contaminated regime after six years considering both diffusion and advection effects on species transport.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Monolayer TiS 2 Nanosheets on Au(111)–Structural Characterization and Effect of Edge Stability for Shape Control

Transition metal dichalcogenides are promising alternatives to noble metal catalysts, e.g., for (photo-)activation of greenhouse gases or hydrogenations. Herein, a direct synthetic route for 2D TiS 2 nanosheets on Au(111) by titanium deposition in the presence of a mild, organic, non-oxidizing sulfur source is presented. High-resolution scanning tunneling microscopy (STM) is used to gain atomic-level insights into the TiS 2 nanosheet morphology. In contrast to the literature, this protocol gains mostly hexagonal and truncated triangular nanosheets with an increased edge contrast in STM, analog to metallic edge states in MoS 2 . Synchrotron-based photoelectron spectroscopy allows insights into compositional details, specifically to distinguish different S sites on the TiS 2 sheets and other S species on the sample. Further, a minimum size is identified (9 S atoms side length), which underlines the importance of moiré reconstructions for stress relief. The TiS 2 sheets coexist with [Au]Ti 1 S 3 clusters, in which a single gold atom is alloyed into the surface and capped by three S atoms. Together with the finding of a critical sheet size, this points toward on-surface Ostwald ripening as a relevant process in the sheet formation. Ab-initio calculations (density functional theory) underscore that the chemical potential of S is an essential descriptor to maintain shape control.

2D nanomaterials↗
DOE OSTI2023

Revisiting the equatorial Pacific sea surface temperature response to global warming

The relative roles of the oceanic and atmospheric processes in the pattern formation of the equatorial Pacific sea surface temperature (SST) response to global warming is investigated using a set of climate model experiments embedded with a novel partial coupling technique. Here, the modeling results show that the SST response experiences a transition from a La Niña-like warming pattern at the initial stage to an El Niño-like warming pattern at the quasi-equilibrium stage. By decomposing anomalous equatorial Pacific SST into atmosphere-forced passive component and ocean dynamics-induced active component, it is found that the SST warming pattern at both stages is entirely induced by its active component. Specifically, the meridional and vertical ocean circulation changes play a dominant role in forming the La Niña-like SST warming pattern at the initial stage, and the zonal and meridional ocean circulation changes are responsible for the formation of the El Niño-like SST warming pattern at the quasi-equilibrium stage. In contrast, the passive SST at both stages is characterized by a zonally uniform warming along the equator, which can be explained by a balance between the cooling effect associated with mean upwelling and the warming effect due to surface passive heat flux change. In addition, this study finds that it is the slowdown of the Pacific subtropical cells during the transition period that controls the evolution of the equatorial SST warming pattern by changing the meridional and vertical ocean heat transports.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Thermodynamic Modeling of Solid Flux Interactions with Molten Aluminum

Abstract Oxide and dross formation during aluminum melt processing results in a considerable amount of loss of metallic aluminum. The total melt loss generated during melt processing can be greatly reduced by efficient use of flux, particularly for melting aluminum scrap or secondary alloys. Effective use of cover fluxes can significantly reduce dross generation by creating a barrier between the metallic aluminum and the atmosphere. The amount of metallic aluminum trapped within the dross layer can also be reduced by up to 50% using drossing fluxes. However, reducing the industrial average melt loss has remained difficult. To evaluate flux ingredients used in the casting industry, computational thermodynamic software ThermoCalc was used to calculate the driving force for reactions between twenty-one flux ingredients and eighteen common alloying and impurity elements in foundry alloys. The thermodynamic calculations, combined with other properties, were used to provide a desirable list of cover and drossing ingredients, which are being experimentally validated.

Moodispaw, Michael P. (ORCID:0000000267635882)↗
DOE OSTI2023

Temperature-dependent oxygen isotope fractionation in otoliths of juvenile Chinook salmon ( Oncorhynchus tshawytscha )

Oxygen thermometry has become a widely used technique for reconstructing thermal history in calcifying organisms but interpretation can be subject to predictive error from vital effects. To better understand these processes in Chinook salmon (Oncorhynchus tshawytscha) we experimentally constructed a temperature-dependent, otolith–water fractionation relationship for oxygen isotopes (δ 18 O) by rearing post-yolk absorptive juvenile fish at nominal temperatures from 6 to 21 °C. Temperature and otolith precipitation rate had significant effects on the otolith–water δ 18 O fractionation, but somatic growth rate did not. The slope of the δ 18 O fractionation equation also differed significantly from that of synthetic aragonite. Furthermore, our results suggest the expression of kinetic effects on δ 18 O fractionation in otoliths of Chinook salmon that are increasingly constrained at higher temperatures by other physical and physiological processes involved in mineral formation. Species-specific δ 18 O fractionation equations have considerable utility to reconstruct temperature history in Pacific salmon, but applications should recognize the potential for inferential uncertainty arising from interacting vital effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Microbial communities for valorizing biomass using the carboxylate platform to produce volatile fatty acids: A review

The carboxylate platform employs a diverse microbial consortium of anaerobes in which the methanogens are inhibited. Nearly all biomass components are digested to a mixture of C1-C8 monocarboxylic acids and their corresponding salts. The methane-arrested anaerobic digestion proceeds readily without needing to sterilize biomass or equipment. It accepts a wide range of feedstocks (e.g., agricultural residues, municipal solid waste, sewage sludge, animal manure, food waste, algae, and energy crops), and produces high product yields. This review highlights several important aspects of the platform, including its thermodynamic underpinnings, influences of inoculum source and operating conditions on product formation, and downstream chemical processes that convert the carboxylates to hydrocarbon fuels and oxygenated chemicals. Furthermore, this review further establishes the carboxylate platform as a viable and economical route to industrial biomass utilization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Recent progress on the mesoscale modeling of architected thin-films via phase-field formulations of physical vapor deposition

Thin-film coatings can be found everywhere in modern technological applications due to desirable electrical, mechanical, chemical, and optical properties. These properties directly depend upon the thin-film’s microstructural features, which are themselves influenced by the materials and vapor-deposition processing conditions used for fabrication. As such, understanding processing-microstructure relationships is essential to designing thin-films with optimized properties, and discovering new processing conditions that allow for novel thin-films with multifunctional microstructures. Here, a short review is presented on recent developments that utilize the phase-field method to simultaneously model the vapor-deposition process and corresponding microstructure formation at the mesoscale. Also phase-field-based vapor-deposition models that simulate thin-film growth of immiscible alloy and polycrystalline systems are highlighted in addition to machine-learning-based surrogate models that can facilitate accelerated high-fidelity simulations along with materials design and exploration studies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proactive demand-side participation: Centralized versus transactive demand-Supply coordination

The active participation of demand-side flexible resources in the wholesale market price formation and load dispatch process is crucial to encouraging demand-side participation. This calls for a joint supply-demand coordination mechanism to fully take advantage of the flexible resources in distribution systems, including distributed energy resources (DERs) and responsive loads (RLs). Here this paper aims at comparing and evaluating the centralized and transactive distribution-level market coordination mechanisms. We introduce the centralized and transactive demand-supply coordination mechanisms for the distribution-level market and elaborate on the structural difference between the two frameworks. Relevant metrics and test scenarios are proposed for a meaningful comparison. The key observations of the comparative study are generalized from the perspective of different entities in the market: fixed loads, flexible loads, DERs, and conventional generators. It is observed that while the centralized approach leads to socially optimum solutions, the transactive approach by allowing for competitive bidding at the distribution-level, results in clearing higher flexible demand, and thus higher electricity cost at the transmission-level. As a result, DERs and fixed loads receive a higher surplus in the centralized approach, while conventional generators and flexible loads are more profitable in the transactive approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Large scale polymer toughening of two-dimensional materials revealed by in situ TEM fracture tests and multiscale simulations

Two-dimensional (2D) materials offer significant potential for applications in energy-harvesting devices, batteries, sensors, and transistors. However, their intrinsic brittleness makes them prone to mechanical failure, limiting their practical use. In this work, we perform in situ transmission electron microscopy (TEM) fracture tests on monolayer MoSe2 and uncover an extrinsic toughening effect induced by an ultrathin adsorbed polystyrene adlayer. This adlayer substantially enhances the fracture resistance of the 2D flakes. Through a combination of molecular dynamics simulations and finite element analysis, we elucidate the molecular mechanism behind this toughening effect. Further, it arises from the active crack-bridging behavior of entangled polymer chains and the formation of a fracture process zone that stabilizes crack propagation and increases the energy required for crack extension. The proposed toughening mechanism offers a pathway to improving the mechanical reliability of 2D material-based devices by mitigating the risk of sudden failure.

2D materials↗
DOE OSTI2022

Waste to worth: A high-temperature water-gas shift magnetite catalyst with encapsulated core-shell structure from coal fly ash

In this paper, we demonstrate the synthesis of magnetite-based, encapsulated catalyst with a core-shell structure from coal fly ash, an industrial solid waste, and its application to industrially important high temperature water-gas shift reaction (HT-WGSR). The catalyst precursor was first synthesized through a leaching-precipitation-hydrothermal process, leading to the formation of a nanosheet-like hematite precursor consisting of Fe 3+ as primary element and minor cations including Al 3+ , Mg 2+ and other cations (e.g. Ca 2+ and Ti 4+ ). During the WGSR, the nanosheets broke into smaller particles with a core of magnetite with a diameter of ~20 nm, whereas the inherent impurity elements were activated and migrated to the outer surface forming a shell with a thickness of ~4 nm. Due to the protection of shell, the as-synthesized catalyst exhibited improved activity, thermal stability and long-term durability for HT-WGSR at 400 °C and 450 °C. Compared to the pure hematite, this catalyst exhibited much higher activity and stability, i.e., increased CO conversion and decreased deactivation rate constant, by a factor of four and three, respectively. Additionally, through a bottom-up reverse synthesis, we have confirmed that Al 3+ functioned as a textual promoter enhancing the interfacial area of the catalyst. On the other hand, the presence of minor impurity elements, in particular 2.58 wt% Mg 2+ and 0.18 wt% Ti 4+ , were found to increase the basicity, and promote the adsorption rate of CO, the redox of catalysts, and the alteration of the reaction mechanism from regenerative to associative with the formation of a strong intermediate formate. Finally, this study not only opens a new direction on the valorization of solid waste into high-value catalysts, promoting the sustainability of solid waste management, but also provides an alternative, cost-effective and scalable approach for the design and fine-tuning of encapsulated catalysts.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Application of lipid-stabilized liquid-liquid interfaces in 3D printing of biomaterials

Developing strategies to stabilize liquid-liquid interfaces is essential for advancing applications in various biomedical systems. This study introduces a novel biocompatible in situ-forming material in which lipid self-assembly stabilizes water–oil interfaces, enabling controlled structuring of liquids through liquid-in-liquid 3D printing. The stabilization process, driven by the formation of nanostructures at the interface, is thoroughly analyzed through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. This material system enables the fabrication of complex 3D constructs, including fibers, substrates, and microneedle patches, which exhibit outstanding mechanical properties and biocompatibility, as confirmed by tensile testing and cell viability tests. Here, by leveraging the unique properties of lipid-stabilized interfaces, this work demonstrates the potential of this approach for diverse biomedical applications such as drug delivery and tissue engineering while establishing a foundation for future advancements in liquid-in-liquid 3D printing technology.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tusas: A fully implicit parallel approach for coupled phase-field equations

In this study, we develop a fully-coupled, fully-implicit approach for phase-field modeling of solidification in metals and alloys. Predictive simulation of solidification in pure metals and metal alloys remains a significant challenge in the field of materials science, as microstructure formation during the solidification process plays a critical role in the properties and performance of the solid material. Our simulation approach consists of a finite element spatial discretization of the fully-coupled nonlinear system of partial differential equations at the microscale, which is treated implicitly in time with a preconditioned Jacobian-free Newton-Krylov method. The approach is algorithmically scalable as well as efficient due to an effective preconditioning strategy based on algebraic multigrid and block factorization. We implement this approach in the open-source Tusas framework, which is a general, flexible tool developed in C++ for solving coupled systems of nonlinear partial differential equations. The performance of our approach is analyzed in terms of algorithmic scalability and efficiency, while the computational performance of Tusas is presented in terms of parallel scalability and efficiency on emerging heterogeneous architectures. We demonstrate that modern algorithms, discretizations, and computational science, and heterogeneous hardware provide a robust route for predictive phase-field simulation of microstructure evolution during additive manufacturing.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Gas permeation properties of amorphous zeolitic imidazolate framework membranes made by atomic/molecular layer deposition

Amorphous metal-organic framework (MOF) membranes are desirable because they may retain some of the molecular sieving properties of their crystalline counterparts while being free of grain boundary defects, which often hinder the consistent achievement of high membrane performance. However, current methods, like melting and compression, for fabricating amorphous MOF membranes involve multi-step processes that require the formation of a crystalline membrane first, that is then amorphized, and therefore, could be challenging to scale. Here, we utilize atomic/molecular layer deposition (ALD/MLD) of diethylzinc (DEZ) and 2-methylimidazole (2mIm) to directly synthesize ultrathin amorphous zeolitic imidazolate framework (aZIF) deposits on γ-alumina-coated α-alumina supports. As the number of ALD/MLD cycles increased from 10 to 300, gas permeances decreased while ideal selectivities increased. Mixture separation factors for C3H6/C3H8, CO2/N2, and H2/C3H8 as high as 4, 37, and 194, respectively, were obtained. At 200 °C and 2.5 bar equimolar feed of H2 and C3H8, a H2/C3H8 mixture separation factor of 185 is obtained with an H2 permeance of ca. 4.15x10-8 mol/m2-s-Pa (124 GPU). Additionally, the membrane achieves a CO2/N2 mixture separation factor of 37 at 25 °C and 1 bar with a CO2 permeance of ca. 3.96x10-8 mol/m2-s-Pa (118 GPU). Considering the vast array of compositionally distinct aZIFs that can be potentially deposited by this approach, an enormously large parameter space for membrane design is emerging to be explored.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Plasma-Catalyst Synergy in the One-Pot Nonthermal Plasma-Assisted Synthesis of Aromatics from Methane

Electrification of the methane dehydroaromatization reaction with the use of nonthermal plasmas could alleviate the high-temperature requirement for this process while promoting the formation of valuable aromatics. Here, in this work, we evaluate the use of nonthermal plasma to investigate methane activation and conversion to aromatics by systematically varying bulk gas temperature in a one-pot, plasma-stimulated catalytic reactor over Mo/H-ZSM-5 and metal-free H-ZSM-5 catalysts. We report that Mo is not required for methane activation under low-temperature plasma conditions (573–773 K), and methane conversions up to ~15% with a 1:1 methane/N 2 feed are obtained under a 10 W plasma. However, Mo contributes to the formation of aromatics in the presence of a plasma at 773 K, achieving close to a 2-fold increase in the production of aromatics when compared to unmodified H-ZSM-5. Further, the exposure of as-prepared Mo/H-ZSM-5 to the methane plasma feed induces the formation of Mo-carbide phases in the temperature range studied. These findings highlight the complex roles of nonthermal plasmas in the direct activation of methane and the importance of plasma-catalyst design to facilitate aromatization reactions under plasma-assisted reaction conditions.

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

Exchangeable Liquid Crystalline Elastomers: Enabling Rapid Processing and Enhanced Actuation Stability through On-Demand Deactivation

Exchangeable liquid crystalline elastomers (xLCEs) bearing dynamic covalent bonds are promising candidates for soft actuators due to their unique capability to adjust both network structure and liquid crystalline (LC) alignment after polymerization. While current xLCEs with low exchange temperatures are convenient for processing, they suffer from issues such as creep and loss of LC alignment during repeated thermal actuation. Herein, we present an effective solution using dynamic anhydride chemistry within a thiol-ene-based xLCE. This approach enables a catalyst-free, low-temperature bond exchange of the xLCE after polymerization, allowing for the adjustment of LC orientation under mild conditions. More importantly, it enables on-demand deactivation of the bond exchange via anhydride hydrolysis, effectively eliminating creep and enhancing actuation stability for over 100 cycles. Furthermore, the hydrolysis process results in the formation of carboxylic acid groups, which can be converted into carboxylates via alkali treatment, thereby providing the xLCE with humidity responsiveness. Finally, these findings highlight the use of dynamic anhydride bonds in the fabrication and optimization of xLCEs with enhanced durability and functionality, which is expected to facilitate significant advancements in their applications in soft actuators and robotics.

36 MATERIALS SCIENCE↗