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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Time-Lapse Electrical Geophysical Monitoring of Amendment-Based Biostimulation

Biostimulation is increasingly used to accelerate microbial remediation of recalcitrant groundwater contaminants. Effective application of biostimulation requires successful emplacement of amendment in the contaminant target zone. Verification of remediation performance requires postemplacement assessment and contaminant monitoring. Sampling based approaches are expensive and provide low-density spatial and temporal information. Time-lapse electrical resistivity tomography (ERT) is an effective geophysical method for determining temporal changes in subsurface electrical conductivity. Because remedial amendments and biostimulation-related biogeochemical processes often change subsurface electrical conductivity, ERT can complement and enhance sampling-based approaches for assessing emplacement and monitoring biostimulation-based remediation. Field studies demonstrating the ability of time-lapse ERT to monitor amendment emplacement and behavior were performed during a biostimulation remediation effort conducted at the Department of Defense Reutilization and Marketing Office (DRMO) Yard, in Brandywine, Maryland, United States. Geochemical fluid sampling was used to calibrate a petrophysical relation in order to predict groundwater indicators of amendment distribution. The petrophysical relations were field validated by comparing predictions to sequestered fluid sample results, thus demonstrating the potential of electrical geophysics for quantitative assessment of amendment-related geochemical properties. Crosshole radar zero-offset profile and borehole geophysical logging were also performed to augment the data set and validate interpretation. In addition to delineating amendment transport in the first 10 months after emplacement, the time-lapse ERT results show later changes in bulk electrical properties interpreted as mineral precipitation. Results support the use of more cost-effective surfacebased ERT in conjunction with limited field sampling to improve spatial and temporal monitoring of amendment emplacement and remediation performance.

amendment↗
DOE OSTI2013

Synthesis and electrocatalytic performance for p-nitrophenol reduction of rod-like Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composites

Graphical abstract: The pure Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composite with 5% Ag all exhibited rod-like morphology, and the microrods were actually composed of nanoparticles with mean size of 35 nm or so. - Highlights: • A facile route was designed to fabricate rod-like Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composite nanomaterials. • Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composite were modified on a GCE directly. • All samples exhibited enhanced catalytic property for p-nitrophenol reduction. - Abstract: Rod-like precursors of Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composites with different Ag contents were synthesized via a co-precipitation method. Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composite samples were fabricated by calcining each precursor at 400 °C for 3 h. The as-prepared samples were characterized by thermogravimetric analysis and differential thermal gravimetric analysis (TGA/DTA), X-ray diffraction (XRD), transmission electron microscopy (TEM), and field emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), respectively. Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} composites were used as electrocatalyst modified on a glassy carbon electrode for p-nitrophenol reduction in basic solution. The results showed that p-nitrophenol could be reduced effectively on the modified electrode. By comparison with a bare glassy carbon electrode, peak current increased markedly with Co{sub 3}O{sub 4} and Ag/Co{sub 3}O{sub 4} samples, and peak potential decreased obviously with Ag/Co{sub 3}O{sub 4} samples. Ag/Co{sub 3}O{sub 4} composites with 4% Ag exhibited the highest electrocatalytic activity for p-nitrophenol reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Synthesis and photocatalytic property of BiOBr/palygorskite composites

Graphical abstract: - Highlights: • BiOBr/palygorskite composite photocatalysts were prepared for the first time. • The synchronous role of adsorbability and photocatalytic oxidation was studied. • BiOBr/palygorskite composite exhibit enhanced photocatalytic activities. • The optimal ratio of [Bi]/palygorskite was identified. - Abstract: BiOBr/palygorskite composite photocatalysts were prepared by a hydrothermal method for the first time, which were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transformed infrared spectroscopy (FTIR), N{sub 2}-sorption and UV–vis diffuse reflectance spectroscopy. The photocatalytic activity of the as-prepared samples was evaluated by decomposition of methyl orange (MO) under visible light irradiation. The results revealed that BiOBr/palygorskite composites had strong photoabsorption in the visible light region. All BiOBr/palygorskite composites possessed higher photocatalytic activity than pure BiOBr. The highest activity was obtained by S5.0 sample. The enhanced photocatalytic performance was attributed to strong photoabsorption, the synchronous role of adsorbability and photocatalytic oxidation on BiOBr/palygorskite composites and the efficient separation of photogenerated electron–hole pairs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effect of Sample Mass, Confinement, and Preheating Time on the Thermal Response of LLM‐105: Experiments and Kinetic Analysis

Various small-scale experiments were performed to provide data for developing a model to predict the thermal response of LLM-105 over a wide range of conditions. The thermal decomposition of LLM-105 was studied as a function of sample mass, confinement of volatile products, and preheating time in both isothermal and ramped heating experiments. The thermal decomposition of LLM-105 is a two-step process, as shown by the two exothermic peaks in the heat flow profiles, which were fitted to two nth-order autocatalytic reaction models with a similar activation energy of ∼289 kJ/mol. The magnitude and shape of these peaks varied with sample mass and confinement. Increasing sample mass enhanced the second exotherm with respect to the first one, while increasing the level of confinement promoted a transition from a sublimation-dominated regime towards thermal decomposition. The effect of LLM-105 particle size on the rate of weight loss was evident for open-pan experiments, where bigger particles sublimed at lower temperatures than smaller particles. Thermal response and solid residue composition of LLM-105 samples were analyzed following preheating for different durations. Longer preheating times caused a shift of the second exotherm to lower temperatures and a decrease in the reaction enthalpy, confirming that LLM-105 decay is a consecutive reaction mechanism, probably autocatalytic. In conclusion, the kinetic model derived from ramped experiments was validated against the measured LLM-105 fraction remaining and the enthalpy remaining of the solid residue as a function of preheating times and showed good agreement.

Chemistry - Chemical explosives↗
DOE OSTI2025

Enhanced domain dynamics in alternating current poled rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 single crystals

Abstract The understanding of domain dynamics in ferroelectric materials is crucial for optimizing their performance in piezoelectric and electro‐optic applications. Although previous studies have focused on static domain structures and macroscopic characteristics, the time‐resolved approach of domains remains largely unexplored. In this study, we compare the dynamic responses of direct current (DC) and alternating current (AC) poled [001]‐oriented rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 (PMN–PT) single crystals using X‐ray photon correlation spectroscopy (XPCS) during the application of external electric fields. Our results demonstrate that the AC‐poled sample exhibit enhanced reconfiguration of domain variants in response to driving fields compared to the DC‐poled counterpart, as evidenced by accelerated correlation decay and faster relaxation time. This phenomenon is attributed to enhanced reversible domain wall motion achieved through AC poling, which facilitates field‐induced domain realignment. These findings provide insight into the relationship between dynamics and macroscopic properties in relaxor‐PT single crystals for high‐performance applications.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Surface properties of Galilean satellites from bistatic radar experiments

The icy moons of Jupiter were the first to show unusual radar backscatter behavior in Earth-based experiments. Studies of Europa, Ganymede, and Callisto revealed strong echoes and a reversed sense of circular polarization. No explanations were entirely satisfactory because of the difficult constraints imposed by the existing data. The (scalar) bidirectional coherence model predicts an opposition effect, or enhancement in the backscatter direction, resulting from coherent addition of backscatter from identical (but oppositely directed) ray paths. The mode decoupling model yields a similar, vector result in which the observed polarization properties of the backscattered wave can also be obtained. The possibilities were considered for conducting such experiments using the Galileo spacecraft. Both conventional oblique-forward bistatic experiments (to determine basic electrical and physical properties of the surface material on centimeter-meter scales) and near-backscatter experiments (to sample the enhanced backscatter lobe) were considered.

Simpson, R. A.↗
DOE OSTI2019

Controlled Fabrication of Nanoporous Anodic Titania Films on Ti-6Al-4V Alloy for Enhanced Self-Lubricating Properties by Combining Spark Anodization and Electropulse-Assisted Ultrasonic Rolling

We report the fabrication of self-lubricating nanoporous anodic titania films through spark anodization in an aqueous ammonia sulfate electrolyte on a hardened nanocrystalline layer of Ti-6Al-4V rods after electropulse-assisted ultrasonic surface rolling process (EP-USRP). The spark anodization with an optimum anodizing voltage of 130 V produced sponge-like nanoporous anodic titania films with stable crystalline structure of rutile-phase TiO{sub 2}, and the EP-USRP resulted in a nanocrystalline layer with a higher surface hardening depth (> 220 µm) through severe plastic deformation. The combinatorial technique resulted in excellent tribological properties, with lower friction coefficient of ~ 0.72 (compared to EP-USRP of ~ 0.80), smoother wear scar with less adhesion and less wear loss (maximum depth of 12 nm, 33.3% lower than the EP-USRP sample). These enhancements are attributed to the synergetic effect of the self-lubricating nanoporous anodic titania films formed by spark anodization (which acted as transition layer and prevented direct contact between the counter materials and the substrate) and the hardened nanocrystalline layer formed by EP-USRP (which slowed down the consumption of the anodic powder).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Study on Microwave Performance of Low-Temperature Sintered, Ba(CoTi){sub 1.5}Fe{sub 9}O{sub 19} Ferrite for Application at UHF Frequency

M-type barium ferrite, Ba(CoTi){sub 1.5}Fe{sub 9}O{sub 19}, was synthesized via the solid-state reaction method. BBSZ, i.e., B{sub 2}O{sub 3} −Bi{sub 2}O{sub 3} −SiO{sub 2} −ZnO, was added to adjust the sintering temperature to values lower than that of silver (i.e., ∼961 °C). The phase formation characteristics, microstructure, magnetic, and microwave properties were characterized by x-ray diffraction, scanning electron microscope, vibrating sample magnetometer, and impedance analyzer, respectively. The results show that densification of samples were enhanced by increasing the amount of BBSZ with corresponding gains realized in magnetic properties. Such enhanced properties in Ba(CoTi){sub 1.5}Fe{sub 9}O{sub 19} are attributed to the low-melting point experienced as the result of BBSZ glass additives which gave rise to the stabilization of a liquid phase during sintering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ligand‐Induced Crystallization Control in MAPbBr 3 Hybrid Perovskites for High Quality Nanostructured Films

AbstractControlling the formation of hybrid perovskite thin films is crucial in obtaining high‐performance optoelectronic devices, since factors like morphology and film thickness have a profound impact on a film's functionality. For light‐emitting applications grain sizes in the sub‐micrometer‐range have previously shown enhanced brightness. It is therefore crucial to develop simple, yet reliable methods to produce such films. Here, a solution‐based synthesis protocol for the on‐substrate formation of MAPbBr3 (MA = methylammonium) nanostructures by adding the bifunctional rac‐3‐aminobutyric acid to the precursor solution is reported. This synthesis route improves key optical properties such as photoluminescence quantum yields and life times of excited states by inducing a controlled slow‐down of the film formation and suppressing agglomeration effects. In situ spectroscopy reveals a delayed and slowed down crystallization process, which achieves synthesis of perovskite structures with much reduced defect densities. Further, aggregation can be controlled by the amount of amino acid added and adjusting the synthesis protocol allows to produce cubic crystallites with targeted size from nanometer to micrometer scales. The nanocrystalline MAPbBr3 samples show enhanced amplified spontaneous emission (ASE) intensities, reduced ASE thresholds and purer ASE signals, compared to pristine films, even under intense optical driving, making them promising structures for lasing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Mechanism of the G-protein mimetic nanobody binding to a muscarinic G-protein-coupled receptor

Protein–protein binding is key in cellular signaling processes. Molecular dynamics (MD) simulations of protein–protein binding, however, are challenging due to limited timescales. In particular, binding of the medically important G-protein-coupled receptors (GPCRs) with intracellular signaling proteins has not been simulated with MD to date. Here, we report a successful simulation of the binding of a G-protein mimetic nanobody to the M 2 muscarinic GPCR using the robust Gaussian accelerated MD (GaMD) method. Through long-timescale GaMD simulations over 4,500 ns, the nanobody was observed to bind the receptor intracellular G-protein-coupling site, with a minimum rmsd of 2.48 Å in the nanobody core domain compared with the X-ray structure. Binding of the nanobody allosterically closed the orthosteric ligand-binding pocket, being consistent with the recent experimental finding. In the absence of nanobody binding, the receptor orthosteric pocket sampled open and fully open conformations. The GaMD simulations revealed two low-energy intermediate states during nanobody binding to the M 2 receptor. The flexible receptor intracellular loops contribute remarkable electrostatic, polar, and hydrophobic residue interactions in recognition and binding of the nanobody. As a result, these simulations provided important insights into the mechanism of GPCR–nanobody binding and demonstrated the applicability of GaMD in modeling dynamic protein–protein interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Dielectric investigations in nanostructured tetragonal BaTiO{sub 3} ceramics

Highlights: ► Nanostructured BaTiO{sub 3} ceramics processed by an innovative protocol. ► Dielectric relaxations related to strains and vacancies. ► Dielectric and ferroelectric properties enhanced by strain. - Abstract: In this paper, structural and dielectric properties of BaTiO{sub 3} ceramics obtained under extreme conditions were investigated. The temperature dependent dielectric investigations revealed that the phase transition temperatures of the BaTiO{sub 3} ceramics were raised as a function of residual strains associated to the nanostructuration, while structural characterizations showed a tetragonal arrangement at room temperature. From the frequency dependence analyses of the imaginary parts of dielectric permittivity, impedance and modulus function, three relaxation processes were identified. Two of them exhibit activation energies of 0.45 and 0.63 eV, and were attributed to single and double-ionization of oxygen vacancies. The whole set of results also indicated that the electrons resulting from the ionization of oxygen vacancies are trapped and do not contribute to the electrical conductivity, while the physical properties of the analyzed samples were enhanced by retaining a strained microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

MultiLoad-GAN: A GAN-Based Synthetic Load Group Generation Method Considering Spatial-Temporal Correlations

This paper presents a deep-learning framework, Multi-load Generative Adversarial Network (MultiLoad-GAN), for generating a group of synthetic load profiles (SLPs) simultaneously. The main contribution of MultiLoad-GAN is the capture of spatial-temporal correlations among a group of loads that are served by the same distribution transformer. This enables the generation of a large amount of correlated SLPs required for microgrid and distribution system studies. Here, the novelty and uniqueness of the MultiLoad-GAN framework are three-fold. First, to the best of our knowledge, this is the first method for generating a group of load profiles bearing realistic spatial- temporal correlations simultaneously. Second, two complementary realisticness metrics for evaluating generated load profiles are developed: computing statistics based on domain knowledge and comparing high-level features via a deep-learning classifier. Third, to tackle data scarcity, a novel iterative data augmentation mechanism is developed to generate training samples for enhancing the training of both the classifier and the MultiLoad-GAN model. Simulation results show that MultiLoad- GAN can generate more realistic load profiles than existing approaches, especially in group level characteristics. With little finetuning, MultiLoad-GAN can be readily extended to generate a group of load or PV profiles for a feeder or a service area.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2018

Transition of Magnetic Characteristics from Paramagnetic State to Ferromagnetic Phase in Ce{sub 1−x}Ni{sub x}O{sub 2} Nanoparticles

Nowadays, oxide-based diluted magnetic semiconductor nanoparticles are the most reliable compounds, wherein they accommodate both spin as well as charge of the electron in single domain, means most preferable for the fabrication of spintronic devices. In this view, we report on new Ce{sub 1−x}Ni{sub x}O{sub 2} (x = 0.00, 0.02, 0.04, 0.06, and 0.08) nanoparticles prepared by precipitation method via polyethylene glycol as a surfactant. XRD analysis revealed that all the synthesized nanoparticles were crystallized in distinct FCC fluorite structure as that of CeO{sub 2} host lattice. Transmission electron microscopy analysis confirmed that all the synthesized samples were in spherical shape with average particle size of 8–10 nm, which is well concord with the grain size estimated from the Scherrer formula. The vibrating sample magnetometer evaluations suggested that pristine host lattice shows signals of paramagnetism; meanwhile, Ni substitution CeO{sub 2} nanoparticles exhibits strong ferromagnetism at room temperature. Particularly, 4% Ni-doped CeO{sub 2} samples shows enhanced ferromagnetism and which is suppressed with raising dopant concentration. The perceived magnetization with respect to the Ni dopant concentration is well anticipated by F-center exchange mechanism. We expect that the observations in this research suggest suitable path for preparing of various oxide-based diluted magnetic semiconductor nanoparticles and their applications in fabrication of spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

Hydrothermal Decomposition of Amino Acids and Origins of Prebiotic Meteoritic Organic Compounds

The organic compounds found in carbonaceous chondrite meteorites provide insight into primordial solar system chemistry. Evaluating the formation and decomposition mechanisms of meteoritic amino acids may aid our understanding of the origins of life and homochirality on Earth. The amino acid glycine is widespread in meteorites and other extraterrestrial environments; other amino acids, such as isovaline, are found with enantiomeric excesses in some meteorites. The relationship between meteoritic amino acids and other compounds with similar molecular structures, such as aliphatic monoamines and monocarboxylic acids is unclear; experimental results evaluating the decomposition of amino acids have produced inconclusive results about the preferred pathways, reaction intermediates, and if the conditions applied may be compatible with those occurring inside meteoritic parent bodies. In this work, we performed extensive tandem metadynamics, umbrella sampling, and committor analysis to simulate the neutral mild hydrothermal decomposition mechanisms of glycine and isovaline and put them into context for the origins of meteoritic organic compounds. Our ab initio simulations aimed to determine free energy profiles and decomposition pathways for glycine and isovaline. We found that under our modeled conditions, methylammonium, glycolic acid, and sec-butylamine are the most likely decomposition products. These results suggest that meteoritic aliphatic monocarboxylic acids are not produced from decomposition of meteoritic amino acids. Our results also indicate that the decomposition of L-isovaline prefers an enantioselective pathway resulting in the production of (S)-sec-butylamine.

Enhanced sampling↗
DOE OSTI2022

A Study on Recycled Polymers Recovered from Multilayer Plastic Packaging Films by Solvent–Targeted Recovery and Precipitation (STRAP)

Multilayer plastic film use increased in multiple packaging applications due to its versatility and overall increased performance over monolayer structures. However, the performance gains from multiple layers also make recycling difficult because they contain multiple polymers that can be immiscible and burdensome to traditional mechanical recycling operations. A possible solution is the solvent-targeted recovery and precipitation (STRAP) process, but the effect on the retrieved polymer is still unknown. Here, the STRAP process is applied to two different multilayer films and samples of recovered polymers are evaluated for physical, molecular, and thermal properties. Changes in the molecular weight are not significant, but differences in thermal properties are reported along with the coprecipitation of different polymers. Solvent retention in the polymer matrix from STRAP reduced the glass transition temperature of samples, but enhanced drying recovered it. Heavy metals, such as Cd, Cr, and Pb are not detected, indicating regulatory compliance for different applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structural, Microstructural, Magnetic, and Ferroelectric Properties of Ba{sup 2+}-Doped BiFeO{sub 3} Nanocrystalline Multifferroic Material

Multiferroic barium-substituted nanocrystalline samples having the general formula Bi{sub 1−x}Ba{sub x}FeO{sub 3} (where x = 0.00, 0.05, 0.10, 0.15, 0.20, 0.25) were prepared by cost-effective sol–gel method using metal nitrates as oxidants. The prepared samples were annealed at 650 {sup ∘}C for 4 h using a muffle furnace. The influence of Ba{sup 2+} doping on the structural, microstructural, magnetic, and ferroelectric properties of bismuth ferrite (BFO) was studied systematically by standard techniques. All the samples were characterized by X-ray diffraction (XRD) technique, and the average crystallite size was calculated using Scherrer’s formula. The surface morphology of the prepared nanocrystalline samples was studied using field emission scanning electron microscopy (FE-SEM) technique. FTIR spectra were obtained to confirm the formation of the perovskite structures. The elemental compositional details obtained were confirmed by energy dispersive spectrum (EDS) analysis. Room temperature magnetic measurements were carried out up to a field of 15 kOe, and the parent sample (BFO) shows weak ferromagnetism. Further on, Ba{sup 2+} substitution in BFO shows an increase in magnetization. P–E loops were obtained to study the ferroelectric properties of all the samples. Obtained enhancement in magnetic and ferroelectric properties at room temperature is of great interest within the research community due to its wide range of applications in memory storage, spintronics, sensors, and multi-functional devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A Workflow for Accelerating Multimodal Data Collection for Electrodeposited Films

Abstract Future machine learning strategies for materials process optimization will likely replace human capital-intensive artisan research with autonomous and/or accelerated approaches. Such automation enables accelerated multimodal characterization that simultaneously minimizes human errors, lowers costs, enhances statistical sampling, and allows scientists to allocate their time to critical thinking instead of repetitive manual tasks. Previous acceleration efforts to synthesize and evaluate materials have often employed elaborate robotic self-driving laboratories or used specialized strategies that are difficult to generalize. Herein we describe an implemented workflow for accelerating the multimodal characterization of a combinatorial set of 915 electroplated Ni and Ni–Fe thin films resulting in a data cube with over 160,000 individual data files. Our acceleration strategies do not require manufacturing-scale resources and are thus amenable to typical materials research facilities in academic, government, or commercial laboratories. The workflow demonstrated the acceleration of six characterization modalities: optical microscopy, laser profilometry, X-ray diffraction, X-ray fluorescence, nanoindentation, and tribological (friction and wear) testing, each with speedup factors ranging from 13–46x. In addition, automated data upload to a repository using FAIR data principles was accelerated by 64x.

36 MATERIALS SCIENCE↗