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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Atomic-scale insights into topotactic transformations in an extra-large-pore zeolite using time-resolved 3D electron diffraction

Understanding the atomic-scale structural dynamics of phase transformations is crucial for developing materials and tailoring their properties. However, many materials are obtained as polycrystalline powders with large unit cells and/or complex structures, making it challenging to investigate detailed structural changes using conventional X-ray diffraction techniques. Here we employ time-resolved three-dimensional electron diffraction to reveal the topotactic reactions and transformations that convert the extra-large-pore silicate zeolite ECNU-45 into ECNU-46. ECNU-45 features three-dimensional interconnecting 24 × 10 × 10-ring channels, while ECNU-46 consists of one-dimensional 24-ring channels connected to 10-ring pockets. ECNU-45 and ECNU-46 are both examples of pure silicate zeolites with pore openings larger than 22-ring. Our findings indicate changes at six distinct tetrahedral silicon sites, involving atom displacement, addition and removal of framework atoms through bond breakage and formation. This work presents the synthesis of zeolites and also provides atomic-level insights into the dynamic processes of topotactic reactions. Our results have implications for advancing materials engineering and understanding complex solid-state reactions at an atomic scale.

Inorganic chemistry↗
DOE OSTI2021

Enabling stable and high-rate cycling of a Ni-rich layered oxide cathode for lithium-ion batteries by modification with an artificial Li⁺-conducting cathode-electrolyte interphase

Ni-rich LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NCM811) cathodes are investigated to realize high energy density Li ion batteries for long life electric vehicle applications. However, capacity decay and thermal instability due to cathode-electrolyte interfacial degradation remain challenges that require sophisticated surface stabilization methods to address. Here, we propose a strategy, for the first time, to form an artificial Li + -conducting cathode-electrolyte interphase (ALCEI) on the NCM811 cathode surface using a nucleophilic reaction between polysulfides and vinylene carbonate (VC). Furthemore, the as-formed ALCEI layer simultaneously protects the NCM particles from electrolyte corrosion and facilitates Li + ion transport, thus enabling stable and high rate cycling of NCM811. As a result, the ALCEI-modified NCM811 cathode exhibits a high capacity (211.6 mA h g -1 at 0.1C), notable rate capability (134 mA h g -1 at 10C), and superior cycle stability (94.2% over 200 cycles at 1C). These results underscore the use of interfacial engineering in high voltage cathode material development and provide a feasible strategy for stabilizing Ni-rich cathode interfaces in practical Li ion battery applications.

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

Photosynthetic biohybrid systems for solar fuels catalysis

Photosynthetic reaction center (RC) proteins are finely tuned molecular systems optimized for solar energy conversion. RCs effectively capture and convert sunlight with near unity quantum efficiency utilizing light-induced directional electron transfer through a series of molecular cofactors embedded within the protein core to generate a long-lived charge separated state with a useable electrochemical potential. Of current interest are new strategies that couple RC chemistry to the direct synthesis of energy-rich compounds. This Feature Article highlights recent work from our lab on RC and RC-inspired hybrid systems that capture the Sun's energy and convert it to chemical energy in the form of H2, a carbon-neutral energy source derived from water. Further, biohybrids made from the Photosystem I (PSI) RC are among the best photocatalytic H2-producing protein hybrids to date. Targeted self-assembly strategies that couple abiotic catalysts to PSI translate to catalyst incorporation at intrinsic PSI sites within thylakoid membranes to achieve complete solar water-splitting systems. RC-inspired biohybrids interface synthetic photosensitizers and molecular catalysts with small proteins to create photocatalytic systems and enable the spectroscopic discernment of the structural features and electron transfer processes that underpin solar-driven proton reduction. In total, these studies showcase the incredible scientific opportunities photosynthetic biohybrid research provides for harnessing the optimal qualities of both artificial and natural photosynthetic systems and developing materials that capture, convert, and store solar energy as a fuel.

14 SOLAR ENERGY↗
DOE OSTI2016

Study on different characteristics of doped tri calcium phosphate at different sintering temperatures

Pure β-tricalcium phosphate (β-TCP), Zn-doped (3wt %) β-TCP and Mg- doped (3wt %) β-TCP samples were prepared by using a wet chemical precipitation synthesis technique, followed by calcination at 800 °C in air. The developed materials were subjected to sintering at different temperatures. Density and porosity were compared. The X-ray diffractometry (XRD) and Fourier-transformed infrared (FTIR) spectrometer were used to examine the changes in crystalline phases and presence of functional groups of TCP ceramics. The scanning electron microscopy (SEM) was used to study the pore formation, pore size, grain size.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Creep strength boosted by a high-density of stable nanoprecipitates in high-chromium steels

There is a need worldwide to develop materials for advanced power plants with steam temperatures of 700°C and above that will achieve long-term creep-rupture strength and low CO 2 emissions. The creep resistance of actual 9-12Cr steels is not enough to fulfil the engineering requirements above 600°C. In this paper, the authors report their advances in the improvement of creep properties of this type of steels by the microstructural optimization through nano-precipitation using two methodologies. 1) Applying a high temperature austenitization cycle followed by an ausforming step (thermomechanical treatment, TMT) to G91 steel, to increase the martensite dislocation density and, thus, the number density of MX precipitates (M = V,Nb; X = C,N) but at the expense of deteriorating the ductility. 2) Compositional adjustments, guided by computational thermodynamics, combined with a conventional heat treatment (no TMT), to design novel steels with a good ductility while still possessing a high number density of MX precipitates, similar to the one obtained after the TMT in G91. The microstructures have been characterized by optical, scanning and transmission electron microscopy, EBSD and atom probe tomography. The creep behaviour at 700°C has been evaluated under a load of 200 N using small punch creep tests.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Real-time characterization of dislocation slip and twinning of shock-compressed molybdenum single crystals

Characterizing the fundamental micromechanisms activated during plastic deformation is critical to explain the macroscopic shock response of materials and develop accurate material models. In this paper, we investigate the orientation dependence, and the mediated slip and twin systems on [100] and [111] bcc molybdenum single crystals shock compressed up to 18 GPa with real-time Laue x-ray diffraction measurements. We report that dislocation slip along the {110} < 111 > and {112} < 111 > systems is the governing deformation mechanism during compression with negligible anisotropy observed at the Hugoniot state. Here, we provide real-time evidence that molybdenum undergoes deformation twinning along {11¯2} < 111 > during shock release.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Surface and bulk two-level-system losses in lithium niobate acoustic resonators

Lithium niobate (LN) is a promising material for building acoustic resonators used in quantum applications, but its performance is limited by poorly understood material defects called two-level systems (TLSs). Here, in this work, we fabricate high-performance acoustic resonators from LN with quality factors up to 6 ×10 7 and use them to separate bulk and surface contributions to TLS loss. By comparing these bulk acoustic wave (BAW) resonators with previous surface-acoustic-wave and phononic-crystal studies, we show that devices with high surface-participation ratios are limited by surface TLSs, while our BAW devices reveal an intrinsic bulk TLS limit. Through systematic surface treatments and microscopy, we demonstrate that BAW resonator performance remains unchanged despite surface modifications, confirming operation in a bulk-limited regime. Here, our work establishes quantitative bounds on both surface and bulk TLS losses in LN within the context of the material growth and fabrication approaches we have pursued, and it provides guidance for future device engineering and materials development.

acoustic wave phenomena↗
DOE OSTI2018

Passive Cooling of Photovoltaics with Desiccants

As part of efforts to reduce photovoltaic (PV) costs and improve reliability/durability, temperature control needs to be closely examined in a number of ways including novel passive cooling technology. Modest PV module operating temperature reductions can increase PV power output by 10% or more. The higher the operating temperature of a typical PV device, the lower the overall PV conversion efficiency. Because some incident light is converted to heat in PV cells, the PV module heats up (typically 25 degrees C above ambient temperature in full sun), and the overall energy output of the PV system is reduced (typically a 10% power loss for every 20 degrees C to 30 degrees C increase in temperature). We are integrating material on the PV module that adsorbs water from the air at night when the PV module temperature is cool and the relative humidity in the air is typically high. This sorbed water evaporates as the PV module heats up during the day, taking the excess heat with it and thus effectively cooling the PV module (see Fig. 1). Initial experiments with this novel passive cooling have demonstrated that PV module operating temperatures may be reduced nearly 30 degrees C with evaporative cooling. In this paper, we describe 1) novel materials development, 2) initial modeling that predicts how the cooling will work in different environments, and 3) results demonstrating the PV operating temperature reductions achieved to date.

14 SOLAR ENERGY↗
DOE OSTI2019

Validation of Lifetime Models for Recuperator Foils Through Long-Term Laboratory and Engine Testing

For the next-generation of turbine-based combined heat & power (CHP) systems, materials development can enable lower costs and higher efficiency, particularly for alloy foils used in the recuperator. To quantify the potential benefits, lifetime models are being developed for current chromia-forming alloys such as 625, 120, 310 and 709 (also called 2025Nb) as well as new alumina-forming austenitic (AFA) steels, which are much more oxidation resistant in exhaust gas. A combination of long-term laboratory (up to 30 kh) and field exposure data (up to 100 kh) are being used to develop and validate the model for operation at 650°–800°C.

Dryepondt, Sebastien↗
DOE OSTI2020

The emergence of small-scale self-affine surface roughness from deformation

Most natural and man-made surfaces appear to be rough on many length scales. There is presently no unifying theory of the origin of roughness or the self-affine nature of surface topography. One likely contributor to the formation of roughness is deformation, which underlies many processes that shape surfaces such as machining, fracture, and wear. Using molecular dynamics, we simulate the biaxial compression of single-crystal Au, the high-entropy alloy Ni 36.67 Co 30 Fe 16.67 Ti 16.67 , and amorphous Cu 50 Zr 50 and show that even surfaces of homogeneous materials develop a self-affine structure. By characterizing subsurface deformation, we connect the self-affinity of the surface to the spatial correlation of deformation events occurring within the bulk and present scaling relations for the evolution of roughness with strain. These results open routes toward interpreting and engineering roughness profiles.

42 ENGINEERING↗
DOE OSTI2019

Atomically precise, custom-design origami graphene nanostructures

The construction of atomically precise carbon nanostructures holds promise for developing materials for scientific study and nanotechnology applications. Here, we show that graphene origami is an efficient way to convert graphene into atomically precise, complex nanostructures. By scanning tunneling microscope manipulation at low temperature, we repeatedly fold and unfold graphene nanoislands (GNIs) along an arbitrarily chosen direction. A bilayer graphene stack featuring a tunable twist angle and a tubular edge connection between the layers is formed. Folding single-crystal GNIs creates tubular edges with specified chirality and one-dimensional electronic features similar to those of carbon nanotubes, whereas folding bicrystal GNIs creates well-defined intramolecular junctions. Both origami structural models and electronic band structures are computed to complement analysis of the experimental results. The present atomically precise graphene origami provides a platform for constructing carbon nanostructures with engineered quantum properties and, ultimately, quantum machines.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Theoretical and Experimental Study of Current from Non-Disintegrable Suspended Particles at a Rotating Disk Electrode

Understanding the current response at an electrode from suspended solid particles in an electrolyte is crucial for developing materials to be used in semi-solid electrodes for energy storage applications. Here, an analytical model is proposed to predict and understand the current response from non-disintegrable solid particles at a rotating disk electrode. The current is shown to be limited by a combination of ion diffusion within the solid particle and the mean residence time of the particle at the rotating disk electrode. This results in a relationship between current and angular frequency of I ∝ ω 3 / 4 , instead of the classical I ∝ ω 1 / 2 predicted by Levich theory. Specifically, the current response of Li 4 Ti 5 O 12 (LTO) microparticles suspended in a non-aqueous electrolyte of lithium hexafluorophosphate (LiPF 6 ) in ethylene carbonate: diethyl carbonate (EC:DEC) was determined experimentally and compared favorably with predictions from the proposed analytical model using fitting parameters consistent with the experimental conditions.

25 ENERGY STORAGE↗
DOE OSTI2022

Evaluating Contributions of Pitch-Carbon Coating to Improved Stability of Si Anodes Through Voltage-Resolved Multi-Phase Characterization

Silicon nanoparticles have emerged as a promising alternative to graphite to improve the energy density of next-generation lithium-ion battery anodes. Nano-sized Si domains facilitate rapid ion transport and minimize particle-scale mechanical degradation, but also exhibit increased (electro)chemical reactivity with Li-ion electrolyte components due to their high surface area. We have previously demonstrated that surface modification of Si nanoparticles with pitch-carbon is an effective strategy to reduce these parasitic reactions. In the present work, we holistically evaluate the mechanistic contribution of pitch-carbon coating to the observed stability improvement over uncoated Si. We utilize coupled in situ and ex situ methods to probe changes to solid-surface, volatile headspace, and gas-phase chemistry occurring during initial cycling. Measurements taken at targeted potentials associated with electrolyte species reduction enables the decoupling of specific reaction pathways tied to interfacial stability. Further, we demonstrate the non-trivial role of gas reconsumption in dictating the nature of the passivating surface layer evolved on both uncoated and pitch-coated Si. This multi-phase analysis offers insights into the mechanism of effective surface passivation, which may be applied to inform future Si material development.

ENERGY STORAGE↗
DOE OSTI2017

Vibrational Spectroscopy for the Determination of Ionizable Group Content in Ionomer Materials

An approach based on vibrational spectral measurements is described for determining the ionizable group content of ion conducting polymer membrane materials. Aimed at supporting the assessment of membrane stability and wear characteristics, performance is evaluated for attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy, confocal Raman microscopy, and ATR FT-IR microscopy using perfluorinated ionomer membrane standards. One set of ionomer standards contained a sulfonic acid ionizable group and the other a sulfonyl imide group. The average number of backbone tetrafluoroethylene (TFE) units separating the ionizable-group containing side chains was in the range of 7.2–2.1 (sulfonic acid set) and 10.5–4.6 (sulfonyl imide set). A poly(tetrafluoroethylene) (PTFE) sample was included as a blank, representing the limit of zero ionizable group (and maximum TFE) content. Calibration relationships were derived from area-normalized vibrational spectra. For all three methods, calibration models applied to independent spectral measurements of samples predicted the ratio of backbone TFE groups to ionizable groups in the repeat unit ( m) with a standard error of ≤ ±0.3. The confocal Raman and ATR FT-IR microscopy techniques achieved ideal blank responses and the lowest prediction errors, down to m ± 0.1 at the 90% confidence level. With its relative simplicity, low sample size requirements, and potential for quantitative micron-scale spatial mapping of the ionizable group content within a membrane, the approach has application to advancing materials development, including exploratory synthesis, durability and wear assessment, and in situ studies of membrane process.

Korzeniewski, Carol↗
DOE OSTI2019

The role of machine learning in scientific workflows

Machine learning (ML) is being applied in a number of everyday contexts from image recognition, to natural language processing, to autonomous vehicles, to product recommendation. In the science realm, ML is being used for medical diagnosis, new materials development, smart agriculture, DNA classification, and many others. In this article, we describe the opportunities of using ML in the area of scientific workflow management. Scientific workflows are key to today’s computational science, enabling the definition and execution of complex applications in heterogeneous and often distributed environments. We describe the challenges of composing and executing scientific workflows and identify opportunities for applying ML techniques to meet these challenges by enhancing the current workflow management system capabilities. We foresee that as the ML field progresses, the automation provided by workflow management systems will greatly increase and result in significant improvements in scientific productivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Fracture detection and imaging through relative seismic velocity changes using distributed acoustic sensing and ambient seismic noise

Fracture systems are important pathways for fluid and solute transport and exert a critical influence on the hydraulic properties of aquifers and reservoirs. Therefore, detailed knowledge of fracture locations, connections, and evolution is crucial for both groundwater and energy applications (e.g., enhanced geothermal, oil and gas recovery, carbon sequestration, and wastewater injection). The innovative combination of distributed acoustic sensing (DAS) and ambient seismic noise techniques has the potential to detect and characterize fracture systems at high-spatial and temporal resolution without an active source. To test this, we conducted a multiphysics field experiment at Blue Canyon Dome, New Mexico. A novel energetic material developed by Sandia National Laboratories was used to generate fractures in two separate stimulations. Ambient noise was recorded before and after each stimulation using fiber-optic cables installed in the outer annulus of four boreholes surrounding the stimulation hole at a radius of 1.2 m. The Python package MSNoise was used to compute crosscorrelations and measure changes in velocity between each time period relative to the initial (prestimulation) time period. The majority of channel pairs showed a velocity reduction (average –3% relative velocity change) following both stimulations. We used a 3D Bayesian tomography approach to resolve spatial variations by utilizing differences between channel pairs. Results showed that the greatest velocity reduction was concentrated near the center of the test area and suggested the presence of a near-vertical fracture, oriented northeast to southwest for depths >19 m below ground surface and extending slightly to the southwest corner. Finally, these results were generally consistent with crosshole seismic tomography time-lapse images. DAS technology provides valuable sensing capability and — when used with a passive seismic approach — shows great promise for monitoring and characterization of fractured-rock systems.

58 GEOSCIENCES↗
DOE OSTI2014

Enhanced Hydrogen Dipole Physisorption, Final Report

The hydrogen gas adsorption effort at Caltech was designed to probe and apply our understanding of known interactions between molecular hydrogen and adsorbent surfaces as part of a materials development effort to enable room temperature storage of hydrogen at nominal pressure. The work we have performed over the past five years has been tailored to address the outstanding issues associated with weak hydrogen sorbent interactions in order to find an adequate solution for storage tank technology.

01 COAL, LIGNITE, AND PEAT↗