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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 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Highly tunable structure-by-design polymer brush membranes for organic solvent nanofiltration

Synthetic polymeric nanofiltration membrane processes offer an alternate low-energy option to energy-intensive distillation to fractionate similar size organic solvents for chemical, petroleum, food and biotechnology industries. Here, in this study, we synthesize and test a new class of structure-by-design hydrophilic polymeric brush membranes, that address the limitations of commercial polymer membranes, are tunable and exhibit commercially relevant filtration performance. Because these brush membranes are grafted by Single Electron Transfer-Living Radical Polymerization (SET-LRP) and replace statistically random phase inversion or interfacial polymerization used for synthesizing commercial polymer membranes, their porous structure can be remodeled by varying their morphology and chemistry. We graft hydroxyethyl methacrylate (HEMA) brush structures with short and long crosslinkers, demonstrate two competing phenomena - pore stiffening and opening - and obtain high selectivity at reasonable permeability for commercially relevant methanol/toluene separation. This new class of stable, tunable, and scalable membranes offers exciting opportunities to reduce energy for separation of organic solvents.

42 ENGINEERING↗
DOE OSTI2024

Interfacial Reactivity-Triggered Oscillatory Lattice Strains of Nanoalloys

Understanding the structure evolution of nanoalloys under reaction conditions is vital to the design of active and durable catalysts. Herein, we report an operando measurement of the dynamic lattice strains of dual-noble-metal alloyed with an earth-abundant metal as a model electrocatalyst in a working proton-exchange membrane fuel cell using synchrotron high-energy X-ray diffraction coupled with pair distribution function analysis. Additionally, the results reveal an interfacial reaction-triggered oscillatory lattice strain in the alloy nanoparticles upon surface dealloying. Analysis of the lattice strains with an apparent oscillatory irregularity in terms of frequency and amplitude using time-frequency domain transformation and theoretical calculation reveals its origin from a metal atom vacancy diffusion pathway to facilitate realloying upon dealloying. This process, coupled with surface metal partial oxidation, constitutes a key factor for the nanoalloy's durability under the electrocatalytic oxygen reduction reaction condition, which serves as a new guiding principle for engineering durable or self-healable electrocatalysts for sustainable fuel cell energy conversion.

Wu, Zhi-Peng [State University of New York (SUNY),↗
DOE OSTI2021

Chemical and Biological Catalysis for Plastics Recycling and Upcycling

Plastics pollution is causing an environmental crisis, prompting the development of new approaches for recycling, and upcycling. Here, we review challenges and opportunities in chemical and biological catalysis for plastics deconstruction, recycling, and upcycling. We stress the need for rigorous characterization and use of widely available substrates, such that catalyst performance can be compared across studies. Where appropriate, we draw parallels between catalysis on biomass and plastics, as both substrates are low-value, solid, recalcitrant polymers. Innovations in catalyst design and reaction engineering are needed to overcome kinetic and thermodynamic limitations of plastics deconstruction. Either chemical and biological catalysts will need to act interfacially, where catalysts function at a solid surface, or polymers will need to be solubilized or processed to smaller intermediates to facilitate improved catalyst–substrate interaction. Overall, developing catalyst-driven technologies for plastics deconstruction and upcycling is critical to incentivize improved plastics reclamation and reduce the severe global burden of plastic waste.

28 EE - Advanced Manufacturing Office (EE-5A)↗
DOE OSTI2026

Creation of depth-confined, shallow nitrogen-vacancy centers in diamond with tunable density

Engineering shallow nitrogen-vacancy (NV) centers in diamond holds the key to unlocking new advances in nanoscale quantum sensing. We find that the creation of near-surface NVs through delta doping during diamond growth allows for tunable control over both NV depth confinement (with a twofold improvement relative to low-energy ion implantation) and NV density, ultimately resulting in highly sensitive single defects and ensembles with coherence limited by NV–NV interactions. Additionally, we demonstrate the utility of our shallow delta-doped NVs by imaging magnetism in few-layer CrSBr, a two-dimensional magnet. Here, we anticipate that the control afforded by near-surface delta doping will enable new developments in NV quantum sensing from nanoscale nuclear magnetic resonance to entanglement-enhanced metrology.

Chemical vapor deposition↗
DOE OSTI2021

Sparsity of Radiating Characteristic Modes on Infinite Periodic Structures

Characteristic modes on infinite periodic structures are studied using spectral dyadic Green’s functions. This formulation demonstrates that, in contrast to the modal analysis of finite structures, the number of radiating characteristic modes is limited by unit cell size and incident wave vector (i.e., scan angle or phase shift per unit cell). Here, the reflection tensor is decomposed into modal contributions from radiating modes, indicating that characteristic modes are a predictably sparse basis in which to study reflection phenomena.

42 ENGINEERING↗
DOE OSTI2021

Pseudo-atomic orbital behavior in graphene nanoribbons with four-membered rings

The incorporation of nonhexagonal rings into graphene nanoribbons (GNRs) is an effective strategy for engineering localized electronic states, bandgaps, and magnetic properties. Here, we demonstrate the successful synthesis of nanoribbons having four-membered ring (cyclobutadienoid) linkages by using an on-surface synthesis approach involving direct contact transfer of coronene-type precursors followed by thermally assisted [2 + 2] cycloaddition. The resulting coronene-cyclobutadienoid nanoribbons feature a narrow 600-meV bandgap and novel electronic frontier states that can be interpreted as linear chains of effective p x and p y pseudo-atomic orbitals. We show that these states give rise to exceptional physical properties, such as a rigid indirect energy gap. This provides a previously unexplored strategy for constructing narrow gap GNRs via modification of precursor molecules whose function is to modulate the coupling between adjacent four-membered ring states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Laser ultrasonic imaging of subsurface defects with the linear sampling method

Laser ultrasonics is a remote nondestructive evaluation technique suitable for real-time monitoring of fabrication processes in semiconductor metrology, advanced manufacturing, and other applications where non-contact, high fidelity measurements are required. Here we investigate laser ultrasonic data processing approaches to reconstruct images of subsurface side drilled holes in aluminum alloy specimens. We demonstrate through simulation that the model-based linear sampling method (LSM) can perform accurate shape reconstruction of single and multiple holes and produce images with well-defined boundaries. We experimentally confirm that LSM produces images that represent the internal geometric features of an object, some of which may be missed by conventional imaging.

42 ENGINEERING↗
DOE OSTI2026

Model data for infrastructure-aware simulation of compound flooding at Alligator Bayou Watershed, southeast Texas

This dataset supports infrastructure-aware hydrologic modeling and flood scenario analysis for the Alligator Bayou Watershed, a highly managed urban watershed in Southeast Texas. It includes Jupyter notebooks for figure reproduction, model configuration files, simulation outputs, and derived products used to quantify the influence of engineered stormwater infrastructure on flood behavior across multiple spatial scales. The dataset was generated using the Watershed Workflow Python package and the Advanced Terrestrial Simulator (ATS), enabling integrated surface–subsurface hydrologic simulations on a channel-aligned mesh with explicit representations of pump stations, gate structures, detention basins, and impervious surfaces. Outputs include time series of gate and pump flows, stage observations, and water balance components, as well as spatially explicit fields of peak ponded depth and flood duration across multiple infrastructure scenarios spanning a single-location detention basin expansion, distributed drainage limitations, and compound coastal flooding. These data facilitate full reproducibility of the manuscript figures and support further research on urban flood dynamics and the role of stormwater infrastructure in shaping watershed-scale flood response.

EARTH SCIENCE > OCEANS > COASTAL PROCESSES↗
DOE OSTI2019

Validation of Puncture Simulations with Various Probe Geometries

Ductile materials fail through mechanisms of void nucleation and coalescence. A tensile test of a ductile metal begins with reversible elastic deformation, proceeds through permanent plastic deformation, and ends with rupture. Dislocations in the grains of a metal do not slip in the elastic range but begin moving in the plastic range. As the dislocations interact with grain boundaries and each other, they cause increasing resistance to plastic deformation, termed work hardening. The applied load and the true stress rise together during this process. When the dislocations have no room to move, voids open up in the material. As these voids coalesce into cracks, the true stress rises rapidly and the sustained load decreases. Rupture occurs when the cracks propagate through the specimen and it loses all load-carrying capacity. The complexity of the ductile fracture phenomenon continues to attract substantial attention from researchers. Sharp objects in a production environment can puncture fragile components made from ductile metals. Non-linear dynamic simulations help engineers to plan processes such that these components do not fail when an accident happens. The projectile is termed a probe, and the component is the target. The surface of the probe that contacts the target may be sharp, blunt, or flat. Probes are typically cylindrical for simplicity, but other shapes that exist in the production environment are equally applicable.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uncertainty Quantification of Fatigue Behavior of Rough AM Surfaces and Microstructures to Enable Hydrogen Gas Turbine

Modifying fossil-fueled industrial gas turbines to utilize low or zero-carbon fuels, such as hydrogen or hydrogen-natural gas blends, is a complex endeavor. The successful implementation of this technology hinges on three key design criteria: (1) developing new fuel injectors capable of efficiently burning alternative fuels, (2) ensuring manufacturability to meet cost and time-to-market goals, and (3) achieving component durability in the demanding environment of an operating gas turbine. Additive manufacturing (AM) accelerates product development, yet concerns persist regarding the durability of parts with rough AM surfaces. A fully experimental approach to quantify the fatigue performance of rough AM microstructures is both costly and labor-intensive. To address this, ORNL and Solar Turbines Incorporated (Solar) employed a crystal plasticity finite element (CPFE) model to identify the factors influencing AM surface fatigue behavior. These CPFE findings, combined with targeted experimental data, were used to develop a computationally efficient surrogate model suitable for assessing the lifespan of gas turbine engine components.

08 HYDROGEN↗
DOE OSTI2024

Desorption lifetimes and activation energies influencing gas–surface interactions and multiphase chemical kinetics

Abstract. Adsorption and desorption of gases on liquid or solid substrates are involved in multiphase processes and heterogeneous chemical reactions. The desorption energy (Edes0), which depends on the intermolecular forces between adsorbate and substrate, determines the residence time of chemical species at interfaces. We show how Edes0 and temperature influence the net uptake or release of gas species, the rates of surface–bulk exchange and surface or bulk reactions, and the equilibration timescales of gas–particle partitioning. Using literature data, we derive a parameterization to estimate Edes0 for a wide range of chemical species based on the molecular mass, polarizability, and oxygen-to-carbon ratio of the desorbing species independent of substrate-specific properties, which is possible because of the dominant role of the desorbing species' properties. Correlations between Edes0 and the enthalpies of vaporization and solvation are rooted in molecular interactions. The relation between Edes0 and desorption kinetics reflects the key role of interfacial exchange in multiphase processes. For small molecules and semi-volatile organics (VOC, IVOC, SVOC), Edes0 values around 10–100 kJ mol−1 correspond to desorption lifetimes around nanoseconds to days at room temperature. Even higher values up to years are obtained at low temperatures and for low volatile organic compounds (LVOC, ELVOC/ULVOC) relevant for secondary organic aerosols (SOA). Implications are discussed for SOA formation, gas–particle partitioning, organic phase changes, and indoor surface chemistry. We expect these insights to advance the mechanistic and kinetic understanding of multiphase processes in atmospheric and environmental physical chemistry, aerosol science, materials science, and chemical engineering.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Genetically engineered Foot and Mouth Disease Virus and related proteins, polynucleotides, compositions, methods and systems

Genetically engineered Foot and Mouth Disease Virus (FMDV) and related engineered proteins and polynucleotides, nanolipoprotein particles, compositions, methods and systems are described. The genetically engineered FMDV is modified by the strategic insertion of a protein tag into select regions of the FMDV genome which encode viral proteins that are exposed on the surface of the FMDV viral capsid. The inserted protein tag is displayed as a decoration or attachment on the viral capsid surface.

Rieder, Aida Elizabeth↗
DOE OSTI2020

The Effect of Artificial SEIs on Lithium Metal Anode Morphology and Conductivity

Lithium metal has often been termed the “holy grail” of battery technology, due to its high capacity (2,061 mAh/cm3) and low electrochemical potential (-3.04 V vs. SHE). However, lithium’s beneficially low potential also causes it to be highly reactive in the presence of organic solvents, making it difficult to harness the high energy capabilities for rechargeable batteries. Common failure of lithium metal batteries occurs by rapid dendrite growth leading to a hazardous short-circuit. Various methods have been brought forth to better understand the fundamental mechanisms of lithium metal batteries, as well as modifications made to better stabilize lithium metal. A common route of modification is done through interface engineering, with attempts to artificially provide a stable, homogeneous solid-electrolyte interface (SEI). The stability of the SEI has direct effects on the heterogeneity of the electrode surface, which initiates a waterfall effect of for progressive reactions such as dendrite growth, dead lithium accumulation, and electrolyte consumption. This work aims to produce a mixed LiI-LiF artificial SEI to improve ionic conductivity while retaining a high elastic modulus.

25 ENERGY STORAGE↗
DOE OSTI2023

Genetically engineered foot and mouth disease virus and related proteins, polynucleotides, compositions, methods and systems

Genetically engineered Foot and Mouth Disease Virus (FMDV) and related engineered proteins and polynucleotides, nanolipoprotein particles, compositions, methods and systems are described. The genetically engineered FMDV is modified by the strategic insertion of a protein tag into select regions of the FMDV genome which encode viral proteins that are exposed on the surface of the FMDV viral capsid. The inserted protein tag is displayed as a decoration or attachment on the viral capsid surface.

Rieder, Aida E.↗
DOE OSTI2025

Multi-scale modeling of wastage layer formation in metallic fuel cladding

Fuel-cladding chemical interaction (FCCI) is a major concern for U-Zr metallic fuels' performance, primarily due to the formation of a brittle layer (wastage) in the cladding. This brittle layer, resulting from intermetallic compounds between cladding constituents Fe, Cr, and lanthanide fission products, significantly impacts the cladding's mechanical integrity. Recent efforts focus on developing a mechanistic modeling framework to understand lanthanide production, transport to the fuel-cladding interface, and phase transformation to intermetallic phases. A multi-scale computational approach has been used to calculate lanthanide transport rates, with atomistic calculations determining Nd diffusivities through the solid fuel matrix and along pore surfaces. These diffusivities inform a mesoscale model to determine an effective diffusion coefficient, accounting for porosity and infiltration with bond sodium. This effective diffusivity is used in engineering-scale simulations via the BISON fuel performance code, which has been validated against EBR-II and FFTF reactor experiments.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Effects of equivalence ratio variations on turbulent flame speed in lean methane/air mixtures under lean-burn natural gas engine operating conditions

Direct numerical simulations of turbulent premixed air flames were carried out using an inflow-outflow configuration to study the effects of equivalence ratio on the turbulent flame speed in lean mixtures. The inflow velocity was dynamically adjusted at a run-time to stabilize the flame brush location within the computational domain. Linear forcing was applied to maintain the turbulent intensities at desired levels. Numerous equivalence ratios near the lean limit were selected for the same turbulence properties and the normalized turbulent flame speed was shown to be a function of the equivalence ratio. Simulations were performed for over 80 eddy turnover times with the turbulent flame speed obtained by averaging the inflow velocity. Results revealed that the equivalence ratio does not have an explicit effect on the normalized turbulent flame speed over the lean limit. Analysis of flame surface area showed that the surface wrinkling produced by eddies of varying scales was not influenced by the change in equivalence ratios when the Karlovitz and Damkohler numbers are fixed. Lastly based on the flame surface statistics flame surface normal is preferentially parallel to the most compressive strain rate direction for all equivalence ratios.

03 NATURAL GAS↗
DOE OSTI2019

GPTMS-Modified Bredigite/PHBV Nanofibrous Bone Scaffolds with Enhanced Mechanical and Biological Properties

Bioceramic nanoparticles with high specific surface area often tend to agglomerate in the polymer matrix, which results in undesirable mechanical properties of the composites and poor cell spreading and attachment. In the present work, bredigite (BR) nanoparticles were modified with an organosilane coupling agent, 3-glycidoxypropyltrimethoxysilane (GPTMS), to enhance its dispersibility in the polymer matrix. The polyhydroxybutyrate-co-hydroxyvaletare (PHBV) nanofibrous scaffolds containing either bredigite or GPTMS-modified bredigite (G-BR) nanoparticles were fabricated using electrospinning technique and characterized using scanning electron microscopy, transmission electron microscopy, and tensile strength. Results demonstrated that modification of bredigite was effective in enhancing nanoparticle dispersion in the PHBV matrix. PHBV/G-BR scaffold showed improved mechanical properties compared to PHBV and PHBV/BR, especially at the higher concentration of nanoparticles. In vitro bioactivity assay performed in the simulated body fluid (SBF) indicated that composite PHBV scaffolds were able to induce the formation of apatite deposits after incubation in SBF. From the results of in vitro biological assay, it is concluded that the synergetic effect of BR and GPTMS provided an enhanced hFob cells attachment and proliferation. The developed PHBV/G-BR nanofibrous scaffolds may be considered for application in bone tissue engineering.

60 APPLIED LIFE SCIENCES↗