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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Addition of Chloroform in a Solvent-in-Salt Electrolyte: Outcomes in the Microscopic Dynamics in Bulk and Confinement

Solvent-in-salt electrolytes (SISEs) are a promising alternative to the electrolytes currently used in commercial devices. Despite the SISEs’ advantages, their utilization is not yet realized due to the poor mobility of their chemical species. Here, we explore this problem by adding chloroform to a SISE formed by acetonitrile and a Li-salt. First, we performed illustrative cycling experiments to highlight the potential of this approach. Then, we focused on the description of the microscopic dynamics of the electrolytes and exposed the relevant aspects to be considered for their optimal performance. While the conductivity at low temperatures may be enhanced by the addition of chloroform, only subtle changes occur at room temperature. As revealed by molecular dynamics simulations and quasielastic neutron scattering (QENS) experiments, this effect is related to the preservation of the structure expected for a highly concentrated solution and promotion of the formation of ionic aggregates. These outcomes occur despite the increase in the overall mobility of the chemical species. The dynamics of the electrolytes in porous carbon was also investigated using QENS. In these circumstances, low concentrations of chloroform lead to diffusivities of the molecular species higher than those observed for the bulk electrolytes. As chloroform’s concentration increases, no further changes in the diffusivities are observed. Nonetheless, chloroform is mostly immobilized on the carbon surfaces and this behavior may be intensified at compositions closer to the eutectic mixture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tuning the Product Distribution of Acetylene Dimerization through Bimetallic Metal–Organic Framework-Supported Nanoporous Systems

Metal-organic frameworks (MOFs) are receiving increased attention due to their well-defined structures that allow the determination of structure-property relationships. MOFs have been used as heterogeneous catalyst supports in a variety of fashions including for confinement of metal nanoparticles, which have demonstrated enhanced resistance to aggregation, a common issue in amorphous metal oxide supports. Cu and In catalysts were installed in the Zr-based MOF NU-907, being confined within the nanoporous structure. The Cu catalyst is known to, under various conditions, either selectively hydrogenate acetylene to ethylene or generate C4 products such as butenes and 1,3-butadiene, an important feedstock for rubber and adhesives. The addition of indium to the Cu catalyst is intended to serve as a promoter to produce C4 products by decreasing the surface coverage of copper while still allowing for C-C coupling. When employed for acetylene dimerization, InCu-NU-907 shows slightly decreased C4 production overall but enhanced 1,3-butadiene production compared to all other catalysts studied herein. These catalysts were thoroughly characterized by a range of techniques to confirm structural integrity and porosity and probe the nature of the interactions of indium with the Cu nanoparticle active site.

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

A Sustainable and Environmentally Friendly Concrete for Structural Applications

The purpose of this study is to utilize waste products—precipitated calcium carbonate (PCC) and upcycled recycled concrete aggregate (upcycled RCA or UCA)—in civil works projects. To do so, tests must be performed to determine the engineering properties of the materials in which PCC and UCA are sequestered. PCC is a fine to coarse grain waste product generated during the production of sugar from sugar beets. UCA is produced from demolished and returned concrete by the extraction of primarily calcium and alkalinity. The study also includes the use of both PCC and UCA in the same concrete mix design. The test results on PCC alone show that the optimum content to achieve a minimum 28 MPa (4000 psi) compressive strength is 25% and 30%. The corresponding compressive strength of mixes in which conventional aggregate was replaced by UCA is about 48 MPa (7000 psi) to 55 MPa (8000 psi) at the same water: cement ratio (0.44) by weight. The compressive strength of concrete with 25% to 30% cement replaced by PCC and varying aggregates replaced with UCA ranges from 19.3 to 40 MPa (2800 to 5800 psi). Other tests on PCC and UCA include tensile strength of 2 to 3 MPa (293 to 423 psi) and flexural strength of 1.3 to 1.9 MPa (183 to 279 psi). Analytical techniques such as X-ray diffraction (XRD), energy-dispersive X-ray spectrometry (EDX), and scanning electron microscopy (SEM) were used to identify the constituent elements and chemical compounds present in PCC, including calcium carbonate and silica. Based on the test results, the composition of PCC by weight indicates 45.9% calcium, 39.4% oxygen, and 9.2% carbon. Based on the results of this study, we can expect to reduce carbon emissions in the production of cement and aggregates, as well as utilize waste products in the civil engineering field.

42 ENGINEERING↗
NASA NTRS1983

Large space structure model reduction and control system design based upon actuator and sensor influence functions

A model reduction procedure based on aggregation with respect to sensor and actuator influences rather than modes is presented for large systems of coupled second-order differential equations. Perturbation expressions which can predict the effects of spillover on both the aggregated and residual states are derived. These expressions lead to the development of control system design constraints which are sufficient to guarantee, to within the validity of the perturbations, that the residual states are not destabilized by control systems designed from the reduced model. A numerical example is provided to illustrate the application of the aggregation and control system design method.

Yam, Y.↗
NASA NTRS1983

Laboratory dust experiments - Tracing the composition of cometary dust

The structure and composition of the comet nucleus are investigated theoretically on the basis of aggregation models and laboratory simulations of interstellar-grain evolution. The results are presented in graphs, diagrams, and drawings and discussed in detail. The nucleus is described as a loose tangle of rodlike grains containing about 28 percent H2O, 10 percent CO2 and CO, and 33 percent nonvolatile submicron-size grit particles (silicates, complex organics, and carbon). Evidence from meteorites suggests that the C-12/C-13 ratio of the volatile components is greater than 100.

Greenberg, J. M.↗
NASA NTRS1989

Physically-based parameterization of spatially variable soil and vegetation using satellite multispectral data

A stochastic-geometric landsurface reflectance model is formulated and tested for the parameterization of spatially variable vegetation and soil at subpixel scales using satellite multispectral images without ground truth. Landscapes are conceptualized as 3-D Lambertian reflecting surfaces consisting of plant canopies, represented by solid geometric figures, superposed on a flat soil background. A computer simulation program is developed to investigate image characteristics at various spatial aggregations representative of satellite observational scales, or pixels. The evolution of the shape and structure of the red-infrared space, or scattergram, of typical semivegetated scenes is investigated by sequentially introducing model variables into the simulation. The analytical moments of the total pixel reflectance, including the mean, variance, spatial covariance, and cross-spectral covariance, are derived in terms of the moments of the individual fractional cover and reflectance components. The moments are applied to the solution of the inverse problem: The estimation of subpixel landscape properties on a pixel-by-pixel basis, given only one multispectral image and limited assumptions on the structure of the landscape. The landsurface reflectance model and inversion technique are tested using actual aerial radiometric data collected over regularly spaced pecan trees, and using both aerial and LANDSAT Thematic Mapper data obtained over discontinuous, randomly spaced conifer canopies in a natural forested watershed. Different amounts of solar backscattered diffuse radiation are assumed and the sensitivity of the estimated landsurface parameters to those amounts is examined.

Jasinski, Michael F.↗
NASA NTRS1989

From interstellar dust to comets

The bulk and microstructure of comet nuclei are derived from the morphological structure and chemical composition of submicron sized interstellar dust grains which have undergone cold aggregation in the pre-solar nebula. The evolutionary picture of dust which is emerging is a cyclic one in which the particles, before being destroyed or going into solar system bodies, find themselves during their 5 billion year lifetime alternately in diffuse clouds and in molecular clouds. A small silicate core captured within a molecular cloud accretes various ices and gradually builds up an inner mantle of organic refractory material which has been produced by photoprocessing of the volatile ices. Clumps of grains form, and then clumps of clumps, and so on, until finally we reach the size of the comet nucleus.

Greenberg, J. M.↗
NASA NTRS1992

The role of organic polymers in the structure of cometary dust

Several phenomena observed in P/Halley and other comets indicate additional fragmentation of dust particles or dust aggregates in cometary atmospheres. The disintegration of dust aggregates may be explained by sublimation of polymerized formaldehyde - POM - which play a role as binding material between submicron individual particles.

Vanysek, Vladimir↗
NASA NTRS1999

Induction of three-dimensional assembly of human liver cells by simulated microgravity

The establishment of long-term cultures of functional primary human liver cells (PHLC) is formidable. Developed at NASA, the Rotary Cell Culture System (RCCS) allows the creation of the unique microgravity environment of low shear force, high-mass transfer, and 3-dimensional cell culture of dissimilar cell types. The aim of our study was to establish long-term hepatocyte cultures in simulated microgravity. PHLC were harvested from human livers by collagenase perfusion and were cultured in RCCS. PHLC aggregates were readily formed and increased up to 1 cm long. The expansion of PHLC in bioreactors was further evaluated with microcarriers and biodegradable scaffolds. While microcarriers were not conducive to formation of spheroids, PHLC cultured with biodegradable scaffolds formed aggregates up to 3 cm long. Analyses of PHLC spheroids revealed tissue-like structures composed of hepatocytes, biliary epithelial cells, and/or progenitor liver cells that were arranged as bile duct-like structures along nascent vascular sprouts. Electron microscopy revealed groups of cohesive hepatocytes surrounded by complex stromal structures and reticulin fibers, bile canaliculi with multiple microvilli, and tight cellular junctions. Albumin mRNA was expressed throughout the 60-d culture. A simulated microgravity environment is conducive to maintaining long-term cultures of functional hepatocytes. This model system will assist in developing improved protocols for autologous hepatocyte transplantation, gene therapy, and liver assist devices, and facilitate studies of liver regeneration and cell-to-cell interactions that occur in vivo.

NASA Center JSC↗
NASA NTRS2017

A New Method of Absorption-Phase Nanotomography for 3D Observation of Mineral-Organic-Water Textiles and its Application to Pristine Carbonaceous Chondrites

Pristine carbonaceous chondrites contain fine-grained matrix, which is composed largely of amorphous silicates, sub-micron silicate and sulfide crystals, and organic materials. They are regarded as primitive dust in the early Solar System that have suffered minimal alteration in their parent bodies. The matrix generally has different lithologies; some of them are unaltered but some are more or less aqueously altered. Their textures have been examined in 2D usually by FE-SEM/EDS, TEM/EDS, nano-SIMS and micro-XRD. Observation of their complex fine textures, such as spatial relation between different lithologies in 3D, is important for understanding aggregation and alteration processes. Synchrotron radiation (SR)-based X-ray tomography reveals 3D structures nondestructively with high spatial resolution of approximately greater than 100 nm. We have developed a new technique using absorption contrasts called "dual-energy tomography" (DET) to obtain 3D distribution of minerals at SPring-8, SR facility in Japan, and applied successfully to Itokawa particles. Phase and absorption contrast images can be simultaneously obtained in 3D by using "scanning-imaging x-ray microscopy" (SIXM) at SPring-8, which can discriminate between void, water and organic materials. We applied this technique combined with FIB micro-sampling to carbonaceous chondrites to search for primitive liquid water. In this study, we combined the DET and SIXM to obtain three dimensional submicron-scale association between minerals, organic materials and water and applied this to pristine carbonaceous chondrites.

Tsuchiyama, A.↗
DOE OSTI2017

Quantitative characterization of soil micro-aggregates: New opportunities from sub-micron resolution synchrotron X-ray microtomography

Soil microaggregates are the fundamental building block, at the micron scale, of the highly hierarchical structure of soils, and can exert a significant control on the local biological metabolism and microbial community partitioning. In this study we propose an analysis protocol for the morphometric characterization of complete soil microaggregates based on sub-micron resolution synchrotron X-ray microtomography. A comprehensive characterization of the aggregate morphology is the first step towards a complete characterization of the soil microaggregates, when trying to correlate morphometric parameters with physical and/or biological properties, or when building models (e.g., effective diffusivity, microbial distribution, etc.). In this study, we demonstrate our characterization approach on two single microaggregate samples from dramatically different soil environments: one from Kansas, primarily composed by inorganic particles, and one from Barrow (Alaska) dominated by plant fragments. A series of state-of-the-art morphometric analysis techniques have been employed providing quantitative results highlighting specific differences of the two samples. The role of the microstructure in a scenario microbial population development has been discussed and it has been found that the Barrow microaggregate seems to be more favorable, from a purely geometrical point of view, as also confirmed by a simple model presented in this work. Finally, the potential of this approach, when coupled with chemical and biological analysis for a fully comprehensive characterization of soil aggregates in the larger picture of enhanced biological activity, is evident.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Heterogeneity of soil structure and fertility during desertification of alpine grassland in northwest Sichuan

Abstract The variations of soil structure and soil physical–chemical properties in the process of alpine grassland desertification were revealed, and the indicators of grassland desertification were put forward in order to deepen the understanding of the law of degradation succession and development of alpine grassland. It was used to provide scientific basis for ecological restoration and improvement of ecological service function of alpine grassland. With severe desertification alpine grassland as the core in the Hongyuan County, Tibetan Qiang Autonomous Prefecture of Ngawa, Sichuan Province, China, along both the directions of wetland and arid grassland, the heterogeneity of soil structure and soil fertility in both directions was studied by the analysis of the mean weight diameter (MWD), geometric mean diameter (GMD), >0.25 mm aggregate content ( R 0.25 ), fractal dimension ( D ), soil bulk density, soil moisture content, and soil nutrients. Our results showed that MWD, GMD, and R 0.25 all gradually increased, but the D decreased with the reduction in the degree of desertification in the arid grassland and wetland, resulting in the strong stability of soil structure. The decreasing rate of the D in the direction of arid grassland was faster than that of wetland. Therefore, soil structure stability and erosion resistance in the direction of arid grassland were stronger than that of wetland soil; the D had different response to aggregates with different particle sizes. The aggregate less than 0.25 mm ( r = 0.981, P < 0.01) and 1–2 mm ( r = −0.79, P < 0.01) had the largest responses in the direction of the arid grassland and wetland, respectively; the aggregate more than 1 mm and 1–2 mm can be used as indicators to evaluate desertification of the soil in the direction of the arid grassland and wetland, respectively. The higher the content of the indicating aggregates, the weaker the degree of the desertification.

Ma, Li↗
DOE OSTI2022

Multimodal X-ray nano-spectromicroscopy analysis of chemically heterogeneous systems

Abstract Understanding the nanoscale chemical speciation of heterogeneous systems in their native environment is critical for several disciplines such as life and environmental sciences, biogeochemistry, and materials science. Synchrotron-based X-ray spectromicroscopy tools are widely used to understand the chemistry and morphology of complex material systems owing to their high penetration depth and sensitivity. The multidimensional (4D+) structure of spectromicroscopy data poses visualization and data-reduction challenges. This paper reports the strategies for the visualization and analysis of spectromicroscopy data. We created a new graphical user interface and data analysis platform named XMIDAS (X-ray multimodal image data analysis software) to visualize spectromicroscopy data from both image and spectrum representations. The interactive data analysis toolkit combined conventional analysis methods with well-established machine learning classification algorithms (e.g. nonnegative matrix factorization) for data reduction. The data visualization and analysis methodologies were then defined and optimized using a model particle aggregate with known chemical composition. Nanoprobe-based X-ray fluorescence (nano-XRF) and X-ray absorption near edge structure (nano-XANES) spectromicroscopy techniques were used to probe elemental and chemical state information of the aggregate sample. We illustrated the complete chemical speciation methodology of the model particle by using XMIDAS. Next, we demonstrated the application of this approach in detecting and characterizing nanoparticles associated with alveolar macrophages. Our multimodal approach combining nano-XRF, nano-XANES, and differential phase-contrast imaging efficiently visualizes the chemistry of localized nanostructure with the morphology. We believe that the optimized data-reduction strategies and tool development will facilitate the analysis of complex biological and environmental samples using X-ray spectromicroscopy techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synergistic Effect of Chlorination and Selenophene: Achieving Elevated Solar Conversion in Highly Aggregated Systems

Chlorination and selenophene were used to develop benzothiadiazole-based polymers for high-performance polymer solar cells (PSCs). The introduction of selenophene can increase crystallinity due to the metalloid nature of selenium and thus facilitate charge transport. Chlorination can tune the energy levels and induce strong aggregation due to its unique features. A non-chlorinated polymer with selenophene, PBT3TSe, shows a highly crystalline structure and a dominant face-on orientation, consequently attaining a high short-circuit current (J(SC)). Chlorinated PBT3TClSe displays synergy between the advantages of chlorination and selenophene to achieve elevated photovoltaic performance, with a power conversion efficiency (PCE) approaching 9.89% in PC 71 BM-based devices. Interestingly, chlorination has an important influence on morphology of the polymer and polymer blend films, resulting in a severe aggregation and mixed face-on and edge-on orientation in the blend film. But the sufficient intermingling of donor and acceptor and the closer distances between molecules from the introduction of the chlorine and selenophene offset their morphological inferiority to achieve higher solar conversion.

14 SOLAR ENERGY↗
DOE OSTI2018

Reduced-Order Aggregate Model for Parallel-Connected Single-Phase Inverters

This paper outlines a reduced-order aggregate dynamical model for parallel-connected single-phase grid-connected inverters. For each inverter, we place no restrictions on the converter topology and merely assume that the ac-side switch-averaged voltage can be controlled via pulsewidth modulation. The ac output of each inverter interfaces through an LCL filter to the grid. The closed-loop system contains a phase locked loop for grid synchronization, and real- and reactive-power control are realized with inner and outer PI current- and power-control loops. We derive a necessary and sufficient set of parametric relationships to ensure that a reduced-order aggregated state-space model for an arbitrary number of such paralleled inverters has the same model order and structure as any single inverter. We also present reduced-order models for the settings where the real- and reactive-power setpoints are different and where the inverters have different power ratings. We anticipate the proposed model being useful in analyzing the dynamics of large collections of parallel-connected inverters with minimal computational complexity. The aggregate model is validated against measurements obtained from a multi-inverter experimental setup consisting of three 750-VA paralleled grid-connected inverters, hence establishing robustness of the analytical result to parametric variations seen in practice.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

CoarsenConf: Equivariant Coarsening with Aggregated Attention for Molecular Conformer Generation

Molecular conformer generation (MCG) is an important task in cheminformatics and drug discovery. The ability to efficiently generate low-energy 3D structures can avoid expensive quantum mechanical simulations, leading to accelerated virtual screenings and enhanced structural exploration. Several generative models have been developed for MCG, but many struggle to consistently produce high-quality conformers for meaningful downstream applications. To address these issues, we introduce CoarsenConf, which coarse-grains molecular graphs based on torsional angles and integrates them into an SE(3)-equivariant hierarchical variational autoencoder. Through equivariant coarse-graining, we aggregate the fine-grained atomic coordinates of subgraphs connected via rotatable bonds, creating a variable-length coarse-grained latent representation. Our model uses a novel aggregated attention mechanism to restore fine-grained coordinates from the coarse-grained latent representation, enabling efficient generation of accurate conformers. Furthermore, we evaluate the chemical and biochemical quality of our generated conformers on multiple downstream applications, including property prediction and large-scale oracle-based protein docking. Overall, CoarsenConf generates more accurate conformer ensembles compared to prior generative models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nucleation of Cu n ( n = 1–5) Clusters and Equilibrium Morphology of Cu Particles Supported on CeO 2 Surface: A Density Functional Theory Study

In the present work, the interactions between Cun (n=1~4) clusters and three low-index structural CeO2 (111, 110, 100) surfaces were investigated using density functional theory calculations. The atomic Cu prefers to aggregate into large clusters on the CeO2(111) surface while it is unfavorable on both CeO2(110) and CeO2(100) surfaces. Once the planar Cu4-p cluster is formed, it would convert into the 3D tetrahedral Cu4-t cluster on CeO2(110) and CeO2(111) surfaces, i.e., 2D to 3D transition growth is thermodynamically favorable and kinetically feasible on CeO2(110) and CeO2(111) surfaces. The effects of ceria support structure on the morphology of the large Cu nanoparticle was examined using calculated adhesion and interfacial energies of periodic Cu(khl)/CeO2 model systems. The calculated macroscopic contact angles (? > 100?) of various model systems suggest that the supported Cu nanoparticle is in bad wetting condition. Finally, the morphologies of large Cu nanoparticles on different CeO2 surfaces were predicted using Wulff-Kaichew construction principle.

Cu/CeO2 catalyst, Adsorption and nucleation, DFT c↗
DOE OSTI2020

Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-in-Salt Electrolytes

"Water-in-salt" electrolytes open up exciting new avenues for expanding the electrochemical window of aqueous electrolytes. We investigated the solvation structure and dynamics of highly concentrated lithium bis(trifluoromethane)sulfonimide aqueous electrolyte using experimentally corroborated molecular dynamics simulations. The simulations revealed that the heterogeneous structure of the electrolyte comprises percolating networks of ion and water domains/aggregates. Interestingly, the ionic regions are composed of more TFSI - ions than Li + ions. The Li + -ion transport mechanism was further explored. Li + ions can hop along the coordinated TFSI- ions in the ionic aggregates. The calculated correlated transference number of the 20 m electrolyte is similar to 0.32, which is reasonably high for the high concentration due to a weak negative correlation between the motion of cations and anions within the heterogeneous microscopic domains. These molecular dynamics results connect the heterogeneous structure of the electrolyte to the correlated dynamics of the Li + ion and provide a new understanding of the Li + -ion transport mechanism in this novel electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗