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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Superior electrochemical performance and reduced heat generation in 3D printed vs. 2D tape-casted NMC622 electrodes

This study compares the charge storage mechanisms, thermodynamics behavior, ion transport, and heat generation in NMC622 electrodes fabricated using a novel 3D printing process and the conventional 2D tape casting process. First, potentiometric entropy measurements revealed that the charge storage mechanisms for both types of electrodes consisted of lithium deintercalation in a homogeneous solid solution of NMC622 followed by a transition from a hexagonal (H1) phase to another hexagonal (H2) phase through a monoclinic (M) phase. Both types of electrodes had similar thermodynamics behavior with overlapping entropic potential profiles. Furthermore, operando isothermal calorimetry at high C-rates indicated that the 3D printed electrodes featured larger specific capacity and better rate performance than the 2D tape-casted electrodes. The better performance of 3D printed electrodes was attributed to their larger electrode/electrolyte interfacial surface area and electrical conductivity as well as their faster lithium ion transport. As a result, the instantaneous heat generation rates were smaller in 3D printed electrodes than in 2D tape-casted electrodes, thus resulting in lower overall specific electrical energy and thermal energy dissipation per unit charge stored. Overall, additive manufacturing techniques offer great potential in producing electrodes with superior electrochemical performance and reduced heat generation for fast charging batteries.

25 ENERGY STORAGE↗
DOE OSTI2015

Microstructural characterization of a new mechanically alloyed Ni-base ODS superalloy powder

The microstructure of a new Ni-base oxide dispersion strengthened superalloy powder was studied for high temperature gas turbine applications after the mechanical alloying process. In this study, an atomized powder with a composition similar to the CMSX-10 superalloy was mechanically alloyed with yttria and Hf powders. The mechanically alloyed powder included only the supersaturated solid solution γ phase without γ′ and yttria provided by severe plastic deformation, while after the 3-step aging, the γ′ phase was precipitated due to the partitioning of Al and Ta to the γ′ and Co, Cr, Re, W, and Mo to the γ phase. Mechanical alloying modified the morphology of γ′ to the new coherent γ–γ′ nanoscale lamellar structure to minimize the elastic strain energy of the precipitation, which yielded a low lattice misfit of 0.16% at high temperature. The γ′ lamellae aligned preferentially along the elastically soft [100] direction. Also, the precipitated oxide particles were refined in the γ phase by adding Hf from large incoherent YAlO{sub 3} to fine semi-coherent Y{sub 2}Hf{sub 2}O{sub 7} oxide particles with the average size of 7 nm and low interparticle spacing of 76 nm. - Highlights: • A new Ni-base ODS superalloy powder was produced by mechanical alloying. • The nanoscale γ–γ′ lamellar structure was precipitated after the aging treatment. • Fine semi-coherent Y{sub 2}Hf{sub 2}O{sub 7} oxide particles were precipitated by addition of Hf.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Observation of formation and local structures of metal-organic layers via complementary electron microscopy techniques

Abstract Metal-organic layers (MOLs) are highly attractive for application in catalysis, separation, sensing and biomedicine, owing to their tunable framework structure. However, it is challenging to obtain comprehensive information about the formation and local structures of MOLs using standard electron microscopy methods due to serious damage under electron beam irradiation. Here, we investigate the growth processes and local structures of MOLs utilizing a combination of liquid-phase transmission electron microscopy, cryogenic electron microscopy and electron ptychography. Our results show a multistep formation process, where precursor clusters first form in solution, then they are complexed with ligands to form non-crystalline solids, followed by the arrangement of the cluster-ligand complex into crystalline sheets, with additional possible growth by the addition of clusters to surface edges. Moreover, high-resolution imaging allows us to identify missing clusters, dislocations, loop and flat surface terminations and ligand connectors in the MOLs. Our observations provide insights into controllable MOL crystal morphology, defect engineering, and surface modification, thus assisting novel MOL design and synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Epitaxial GeSn film formed by solid phase epitaxy and its application to Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor capacitors with sub-nm equivalent oxide thickness

Through the technique of solid phase epitaxy (SPE), an epitaxial Ge{sub 0.955}Sn{sub 0.045} film was formed on a Ge substrate by depositing an amorphous GeSn film followed by a rapid thermal annealing at 550 °C. A process that uses a SiO{sub 2} capping layer on the amorphous GeSn film during SPE was proposed and it prevents Sn precipitation from occurring while maintaining a smooth surface due to the reduced surface mobility of Sn atoms. The high-quality epitaxial GeSn film was observed to have single crystal structure, uniform thickness and composition, and tiny surface roughness with root mean square of 0.56 nm. With a SnO{sub x}-free surface, Yb{sub 2}O{sub 3}-gated GeSn metal-oxide-semiconductor (MOS) capacitors with equivalent oxide thickness (EOT) of 0.55 nm were developed. A small amount of traps inside the Yb{sub 2}O{sub 3} was verified by negligible hysteresis in capacitance measurement. Low leakage current of 0.4 A/cm{sup 2} at gate bias of flatband voltage (V{sub FB})-1 V suggests the high quality of the gate dielectric. In addition, the feasibility of using Yb{sub 2}O{sub 3} to well passivate GeSn surface was also evidenced by the small interface trap density (D{sub it}) of 4.02 × 10{sup 11} eV{sup −1} cm{sup −2}, which can be attributed to smooth GeSn surface and Yb{sub 2}O{sub 3} valency passivation. Both leakage current and D{sub it} performance outperform other passivation techniques at sub-nm EOT regime. The proposed epitaxial GeSn film along with Yb{sub 2}O{sub 3} dielectric paves an alternative way to enable high-performance GeSn MOS devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental evidence of disordered crystalline premixing in sputter-deposited Ni(V)/Al multilayers

The sputter deposition of alternating layers of Ni(V) and Al forms a reactive multilayer known to undergo self-propagating formation reactions when ignited. The sequential deposition process leads to nanometer-scale premixing of reactants at each included interface, which ultimately affects multilayer exothermicity. This work performs the direct measurement of a disordered face-centered cubic (FCC) solid solution premixed phase at the interfaces of Ni(V)/Al multilayers via scanning transmission electron microscopy. The crystallinity of the observed phase differs from previously reported a priori predictions of an amorphous interlayer. The disordered FCC phase retains its symmetry after annealing for 16 h at 135 ± 5 °C, but the lattice parameter shifts consistently with an Al-rich composition. The existence of a crystalline premix in Ni(V)/Al is attributed to the electronic contribution to the entropy of crystallization. The importance of electronic entropy to the phase formation of energetic materials motivates its inclusion when constructing digital twins for atomistic kinetics and ignition sensitivity.

Crystal structure↗
DOE OSTI2014

Organic Separation Test Results

Separable organics have been defined as “those organic compounds of very limited solubility in the bulk waste and that can form a separate liquid phase or layer” (Smalley and Nguyen 2013), and result from three main solvent extraction processes: U Plant Uranium Recovery Process, B Plant Waste Fractionation Process, and Plutonium Uranium Extraction (PUREX) Process. The primary organic solvents associated with tank solids are TBP, D2EHPA, and NPH. There is concern that, while this organic material is bound to the sludge particles as it is stored in the tanks, waste feed delivery activities, specifically transfer pump and mixer pump operations, could cause the organics to form a separated layer in the tank farms feed tank. Therefore, Washington River Protection Solutions (WRPS) is experimentally evaluating the potential of organic solvents separating from the tank solids (sludge) during waste feed delivery activities, specifically the waste mixing and transfer processes. Given the Hanford Tank Waste Treatment and Immobilization Plant (WTP) waste acceptance criteria per the Waste Feed Acceptance Criteria document (24590-WTP-RPT-MGT-11-014) that there is to be “no visible layer” of separable organics in the waste feed, this would result in the batch being unacceptable to transfer to WTP. This study is of particular importance to WRPS because of these WTP requirements.

complexants↗
DOE OSTI2017

Enhanced 99 Tc retention in glass waste form using Tc(IV)-incorporated Fe minerals

Technetium (99Tc) immobilization by doping into iron oxide mineral phases may alleviate the problems with Tc volatility during vitrification of nuclear waste. Reduced Tc, Tc(IV), substitutes for Fe(III) in the crystal structure by a process of Tc reduction from Tc(VII) to Tc(IV) followed by co-precipitation of Fe oxide minerals. Two Tc-incorporated Fe minerals (Tc-goethite and Tc-magnetite/maghemite) were prepared and tested for Tc retention in glass melt samples at temperatures between 600 – 1,000 oC. After being cooled, the solid glass specimens prepared at different temperatures were analyzed for Tc oxidation state using Tc K-edge XANES. In most samples, Tc was partially oxidized from Tc(IV) to Tc(VII) as the melt temperature increased. However, Tc retention in glass melt samples prepared using Tc-incorporated Fe minerals were moderately higher than in glass prepared using KTcO4 because of limited and delayed Tc volatilization.

Um, Wooyong↗
DOE OSTI2023

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids

The rapid compaction of granular media results in localized heating that can induce chemical reactions, phase transformations, and melting. However, there are numerous mechanisms in play that can be dependent on a variety of microstructural features. Machine learning techniques such as neural networks offer a ubiquitous method to develop models for physical processes. Limiting what kind of microstructural information is used as an input and assessing normalized changes in network error, the relative importance of different mechanisms can be inferred. Here we utilize binned, initial density information as network inputs to predict local shock heating in a granular high explosive trained from large-scale molecular dynamics simulations. In this study, the spatial extent of the density field used in the network is altered to assess the importance and relevant length scales of the physical mechanisms in play, where different microstructural features result in different predictive capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Comparison of numerical predictions with CO{sub 2} pipeline release datasets of relevance to carbon capture and storage applications

Predicting the correct multi-phase fluid flow behaviour during the discharge process in the near-field of sonic CO{sub 2} jets is of particular importance in assessing the risks associated with transport aspects of carbon capture and storage schemes, given the very different hazard profiles of CO{sub 2} in the gaseous and solid states. In this paper, we apply our state-of-the-art mathematical model implemented in an efficient computational method to available data. Compared to previous applications, an improved equation of state is used. We also compare to all the available data, rather than just subsets as previously, and demonstrate both the improved performance of the fluid flow model and the variation between the available datasets. The condensed phase fraction at the vent, puncture or rupture release point is revealed to be of key importance in understanding the near-field dispersion of sonic CO{sub 2}.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Effects of oxygen on the adsorption/oxidation of aqueous Sb(III) by Fe-loaded biochar: An X-ray absorption spectroscopy study

Fe-loaded biochar (FeBC) has been considered for Sb(III) adsorption, but the effects of oxygen (O 2 ) on the adsorption need further investigation. Liquid-/solid-phase analyses were conducted to investigate the role of O 2 in the Sb(III) adsorption by FeBC. The adsorption was best described by the pseudo-second-order (PSO) model for kinetic results and by the Langmuir model for thermodynamic results. More than 96.8 % of Sb(III) was adsorbed by FeBC, and available O 2 increased the liquid-phase Sb(III) oxidation efficiency by 2.1–7.5 times. The peak changes at ~1640 and 3450 cm -1 in FTIR spectra indicated the occurrence of inner-sphere complexation between Sb(III)/Sb(V) and hydroxyl (–OH)/carboxyl (–COOH) groups in FeBC under aerobic and anaerobic conditions. Fe/Sb X-ray absorption spectroscopy (XAS) analysis results showed aqueous Sb(III) complexed to the edge-sharing Fe(III)-O-Fe(III) in FeBC. Regardless of whether O 2 was available or not, solid-phase edge-sharing Fe(III)-O-Sb(V) complexes (~3.05 Å), which had lower toxicity and migration ability than aqueous Sb(III), formed through a ligand-to-metal charge-transfer (LMCT) process. More than 91 % of adsorbed Sb(III) was oxidized to edge-sharing Fe(III)-O-Sb(V) complexes in 3 h. Additionally, the Sb(V) from liquid-phase oxidation could also directly complex to the Fe(III)-O-Fe(III) and form edge-sharing Fe(III)-O-Sb(V) complexes. Here these results provide evidence to inform further FeBC application for the Sb-contaminated water treatment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Sulfate reduction accelerates groundwater arsenic contamination even in aquifers with abundant iron oxides

Groundwater contamination by geogenic arsenic is a global problem affecting nearly 200 million people. In South and Southeast Asia, a cost-effective mitigation strategy is to use oxidized low-arsenic aquifers rather than reduced high-arsenic aquifers. Aquifers with abundant oxidized iron minerals are presumably safeguarded against immediate arsenic contamination, due to strong sorption of arsenic onto iron minerals. However, preferential pumping of low-arsenic aquifers can destabilize the boundaries between these aquifers, pulling high-arsenic water into low-arsenic aquifers. We investigate this scenario in a hybrid field-column experiment in Bangladesh where naturally high-arsenic groundwater is pumped through sediment cores from a low-arsenic aquifer, and detailed aqueous and solid-phase measurements are used to constrain reactive transport modelling. Here we show that elevated groundwater arsenic concentrations are induced by sulfate reduction and the predicted formation of highly mobile, poorly sorbing thioarsenic species. Furthermore, this process suggests that contamination of currently pristine aquifers with arsenic can occur up to over 1.5 times faster than previously thought, leading to a deterioration of urgently needed water resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Morphological and Electrochemical Characterization of Nanostructured Li 4 Ti 5 O 12 Electrodes Using Multiple Imaging Mode Synchrotron X-ray Computed Tomography

In this study, synchrotron X-ray computed tomography has been utilized using two different imaging modes, absorption and Zernike phase contrast, to reconstruct the real three-dimensional (3D) morphology of nanostructured Li 4 Ti 5 O 12 (LTO) electrodes. The morphology of the high atomic number active material has been obtained using the absorption contrast mode, whereas the percolated solid network composed of active material and carbon-doped polymer binder domain (CBD) has been obtained using the Zernike phase contrast mode. The 3D absorption contrast image revealed that some LTO nano-particles tend to agglomerate and form secondary micro-sized particles with varying degrees of sphericity. The tortuosity of electrode’s pore and solid phases were found to have directional dependence, different from Bruggeman’s tortuosity commonly used in macro-homogeneous models. The electrode’s heterogeneous structure was investigated by developing a numerical model to simulate galvanostatic discharge process using the Zernike phase contrast mode. The inclusion of CBD in the Zernike phase contrast results in an integrated percolated network of active material and CBD that is highly suited for continuum modeling. As a result, the simulation results highlight the importance of using the real 3D geometry since the spatial distribution of physical and electrochemical properties have a strong non-uniformity due to microstructural heterogeneities.

25 ENERGY STORAGE↗
DOE OSTI2017

A Fundamental Study of Inorganic Clathrate and Other Open-Framework Materials

Due to formidable synthetic challenges, many materials of scientific and technological interest are first obtained as microcrystalline powders. High purity, high yield processing techniques are often lacking and thus care must be taken in interpretation of the observed structural, chemical, and physical properties of powder or polycrystalline materials, which can be strongly influenced by extrinsic properties. Furthermore, the preparation of high-quality single crystals for many materials by traditional techniques can be especially challenging in cases where the elemental constituents have greatly differing melting points and/or vapor pressures, when the desired compound is thermodynamically metastable, or where growth with participation of the melt is generally not possible. New processing techniques are therefore imperative in order to investigate the intrinsic properties of these materials and elucidate their fundamental physical properties. Intermetallic clathrates constitute one such class of materials. The complex crystal structures of intermetallic clathrates are characterized by mainly group 14 host frameworks encapsulating guest-ions in polyhedral cages. The unique features of clathrate structures are intimately related to their physical properties, offering ideal systems for the study of structure-property relationships in crystalline solids. Moreover, intermetallic clathrates are being actively investigated due to their potential for application in thermoelectrics, photovoltaics and opto-electronics, superconductivity, and magnetocaloric technologies. We have developed different processing techniques in order to synthesize phase-pure high yield clathrates reproducibly, as well as grow single crystals for the first time. We also employed these techniques to synthesize new “open-framework” compounds. These advances in materials processing and crystal growth allowed for the investigation of the physical properties of a variety of different clathrate compositions for the first time.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine Learning in Environmental Chemistry: Application to Surface Complexation Modeling

Environmental chemistry – or biogeochemistry – is the scientific discipline typically invoked when examining and quantifying groundwater or surface water contamination, and nutrient cycling in the environment. Over the last three decades, there have been significant advances in mechanistic model development to describe and predict these complex biogeochemical processes. In particular, surface complexation models (SCMs) have been developed to describe the rock/soil surface reactions of metals and radionuclides, and their partitioning between various mobile species in the aqueous phase or immobile species sorbed on solid surfaces. Often represented by a simplified linear isotherm constant – Kd – in reactive transport models, these reactions play a critical role in many environmental science applications; particularly in contamination risk assessments and nuclear waste disposal performance assessments. In the past several decades, efforts by various institutions across the world have focused on developing SCMs based on datasets from laboratory measurements, including the identification of key parameters such as equilibrium constants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Arctic Coastal Erosion: Modeling and Experimentation

Increasing Arctic coastal erosion rates have put critical infrastructure and native communities at risk while also mobilizing ancient organic carbon into modern carbon cycles. Although the Arctic comprises one-third of the global coastline and has some of the fastest eroding coasts, current tools for quantifying permafrost erosion are unable to explain the episodic, storm-driven erosion events. Our approach, mechanistically coupling oceanographic predictions with a terrestrial model to capture the thermo-mechanical dynamics of erosion, enables this much needed treatment of transient erosion events. The Arctic Coastal Erosion Model consists of oceanographic and atmospheric boundary conditions that force a coastal terrestrial permafrost environment in Albany (a multi-physics based finite element model). An oceanographic modeling suite (consisting of WAVEWATCH III, Delft3D-FLOW, and Delft3D-WAVE) produced time-dependent surge and run-up boundary conditions for the terrestrial model. In the terrestrial model, a coupling framework unites the mechanical and thermal aspects of erosion. 3D stress/strain fields develop in response to a plasticity model of the permafrost that is controlled by the frozen water content determined by modeling 3D heat conduction and solid-liquid phase change. This modeling approach enables failure from any allowable deformation (block failure, slumping, etc.). Extensive experimental work has underpinned the ACE Model development including field campaigns to measure in situ ocean and erosion processes, strength properties derived from thermally driven geomechanical experiments, as well as extensive physical composition and geochemical analyses. Combined, this work offers the most comprehensive and physically grounded treatment of Arctic coastal erosion available in the literature. The ACE model and experimental results can be used to inform scientific understanding of coastal erosion processes, contribute to estimates of geochemical and sediment land-to-ocean fluxes, and facilitate infrastructure susceptibility assessments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Reinventing CEMENT: Carbonation-Enabled Mineralization to Engender Novel Technology

Cement is the most important building material used in civil infrastructure but it is extremely energy intensive to produce. We developed novel ways to make cements at low temperatures by mimicking the chemistry of the calcium silicate mineral pseudowollastonite. Pseudowollastonite is interesting because when it is exposed to hot (90-150oC), alkaline conditions with CO2 and water it reacts to form mineral phases that are much stronger than commercial cements. The resulting phases are also much more resistant to acid attack and have lower permeability, which will make them last longer. Many of the mineral phases in our cements are similar to those that exist in ancient Roman cements that have lasted thousands of years. Our objective was to understand how waste materials from industrial processes (such as power production, municipal solid waste treatment, or power plants) can be used to replicate the conditions that give pseudowollastonite cement its remarkable properties. We worked to optimize our formulations and incorporate the cements into concrete blends that the industry can test and consider using in different applications. Our cements could be used in pre-cast cement structural elements, which makes up nearly 20% of the total cement market and is growing rapidly. This work supports ARPA-E program objectives to significantly improve the industrial efficiency of materials production.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Method of producing gaseous products using a downflow reactor

Reactor systems and methods are provided for the catalytic conversion of liquid feedstocks to synthesis gases and other noncondensable gaseous products. The reactor systems include a heat exchange reactor configured to allow the liquid feedstock and gas product to flow concurrently in a downflow direction. The reactor systems and methods are particularly useful for producing hydrogen and light hydrocarbons from biomass-derived oxygenated hydrocarbons using aqueous phase reforming. The generated gases may find used as a fuel source for energy generation via PEM fuel cells, solid-oxide fuel cells, internal combustion engines, or gas turbine gensets, or used in other chemical processes to produce additional products. The gaseous products may also be collected for later use or distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Soil and Water Chemistry and Trace Metal Extractability and Speciation in Wetland Soils from Illinois and South Carolina and Stream Sediments from Tennessee

Dataset revised on October 15, 2021. This revision adds sulfur and iron X-ray absorption near-edge structure spectra for the wetland soils and stream sediments from the field areas. It also renames the sample locations in a way that is more intuitive to readers of the companion paper that is under review. Finally, the data filenames and organization have been updated in their labeling to parallel the data sources in the associated paper. The abstract text and methods were also revised to reflect the data that was added to the dataset.Trace metals are essential for microbially-mediated biogeochemical processes occurring in anoxic wetland soils and stream bed sediments, such as denitrification, methanogenesis, and mercury methylation. Low availability of these elements may potentially inhibit key components of anaerobic carbon and nitrogen cycling and contaminant transformation. The solid-phase speciation of trace metals likely plays an important role in controlling their bioavailability. Metal speciation is well studied in contaminated soils and sediments as well as those naturally elevated in trace metals. However, less is known regarding the chemical forms of trace metals in systems having concentrations similar to geological background levels, the very settings where metal limitations may be most prevalent. We have investigated trace metal concentrations, extractability, and solid-phase speciation in three freshwater subsurface aquatic systems: marsh wetland soils, riparian wetland soils, and the sediments of a streambed.Data are provided for marsh wetland soils at Argonne National Laboratory, riparian wetland soils in the Tims Branch watershed at Savannah River National Laboratory, and stream bed sediments from East Fork Poplar Creek near Oak Ridge National Laboratory. Soil and sediment elemental abundances, mineralogy, and extractable nutrients as well as dissolved major elements, anions, trace metals, and nutrients in the overlying surface waters are provided. In addition, the results of sequential chemical extraction for the trace metals cobalt, nickel, copper, and zinc from the soils and sediment are reported as well as X-ray absorption near-edge structure (XANES) spectra in these materials are reported. To aid interpretation of these data, XANES spectra of sulfur in the soils and sediments as well as both XANES and extended X-ray absorption fine structure (EXAFS) spectra of iron in these materials are reported. The data package also includes the XANES spectra of reference standards and a potential interferent in the measurements. All data are provided in text-based CSV format with header sections indicating the data contained in each file and the corresponding units. Note that "u" is used in place of Greek lower case mu to indicate the micro prefix on units.

54 ENVIRONMENTAL SCIENCES↗