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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Integrating Machine-learning-assisted Computer Vision with RICH System

Developments in artificial intelligence have vastly expanded the capabilities of robots. Currently, the Spallation Neutron Source (SNS) beamlines at Oak Ridge National Lab (ORNL) have robotic sample loaders to increase the efficiency of running experiments. However, they require retraining if anything about the situation changes, e.g., where the samples are, and cannot notice if errors occur. So, the viability of using computer vision and machine learning to enhance these sample loaders’ functionality was investigated. In this project, the RICH system with a Dobot CR3 6-axis robot present at the VULCAN beamline assisted by an Intel Realsense D435i camera, a unique camera that enables convenient translation of 2D pixel coordinates to 3D world points, was programmed to load ceramic crucibles into a thermogravimetric analyzer (TGA) furnace. An algorithm was constructed in Python with three major phases planned: (1) obtaining a sample, (2) moving it to the target location, and then (3) bringing the sample back to its original location once the experiment finished. In the first phase, the algorithm would dynamically detect sample locations using ArUco markers to recognize the samples’ general location and a custom-trained yolov5 object detection model to locate the crucibles’ centers. Afterward, the robot would be directed to pick up samples based on the crucibles’ calculated positions. In the second phase, the robot would move the sample to a secondary point, reorient its grip, and place the sample at the target location. In the final phase, the robot would determine whether the sample was intact and would bring it back to its original place if it was or raise an alarm. Using this algorithm, the robot was able to pick up different types of crucibles at varying positions. These results indicate that integrating machine-learning-assisted computer vision with robotic sample loaders can result in effective autonomous detection of samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Single-crystal-like NiO colloidal nanocrystal-aggregated microspheres with mesoporous structure: Synthesis and enhanced electrochemistry, photocatalysis and water treatment properties

A new microwave-assisted hydrothermal synthetic route based on the self-assembly and subsequently controlled thermal decomposition process is proposed to fabricate nickel oxide colloidal nanocrystal aggregated microspheres (CNAMs) with mesoporous structure. XRD, EDS, SEM, TEM. FTIR, and N{sub 2} adsorption and desorption isotherm techniques are employed for morphology and structure characterizations. The as-prepared nickel oxide CNAMs, which has a high surface area (234 m{sup 2}/g) with narrow pore distribution at around 3.25 nm, are composed of numerous hexagonal mesoporous nanocrystals of approximately 50–60 nm in size, and present a single-crystal-like characteristic. The experimental results also demonstrated that the CNAMs showed outstanding performance in electrochemistry, photocatalysis and waste water treatment due to their special hierarchical and mesoporous structure, presenting the promising candidate for catalysis and catalysis support materials. - Graphical abstract: CNAMs with mesoporous structure synthesized via a simple microwave-assisted hydrothermal method was applied in electrochemistry and catalysis and exhibited enhanced performance. Display Omitted - Highlights: • CNAMs with mesoporous structure are achieved via a simple microwave-assisted hydrothermal method. • Morphology, structure and pore distribution of sample particles is specifically controlled. • The samples show enhanced properties in electrochemistry and catalysis due to hierarchical structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Generation of Land Surface Reflectance with Combined Geo-KOMPSAT-2A AMI and Himawari 8 AHI Observations

The latest generation of geostationary satellites has opened a new era of Earth observations with unprecedented spatiotemporal resolution and spectral range. Together with GOES 16/17 ABI, FY4-A AGRI, and Himawari-8 AHI, a new Korean geostationary satellite (Geo-KOMPSAT-2A AMI) has operationally collected a full-disk image in 16 channels every ten minutes since July 2019, allowing diurnal land surface monitoring over a large proportion of Asia and all of Oceania. Retrieving accurate surface reflectance (SR) over land from GK-2A/AMI is a challenging but high priority objective. One of the challenges is the absence of a spectral band in the 2.2 m SWIR range from AMI, which is required by many atmospheric correction algorithms to retrieve atmospheric aerosol properties. To remedy this issue, we adopt a strategy that combines concurrent GK-2A/AMI and Himawari 8/AHI observations in order to derive AMI SR. We have adapted the NASA Multi-Angle Implementation of Atmospheric Correction (MAIAC) algorithm to process the data stream from Himawari 8/AHI. The advantages of the MAIAC algorithm is its capability to exploit the high temporal frequency and varying illumination geometry of the geostationary data for advanced cloud/snow detection, aerosol retrieval, and characterization of surface bidirectional reflectance properties. Leveraging the similarities of spectral bands and the sun-target-sensor geometry between AMI and AHI, we are able to create denser time series of observations and enhanced BRDF samples over most of the spatial coverage of AMI (and AHI). The combined stereo-type observations not only help derive SR for AMI but also enhance retrievals of the corresponding AHI surface products. We evaluate the resulting AMI SR using ground (AERONET) observations and corresponding MODIS products. Further, we discuss potential challenges in utilizing the geostationary satellite data for land surface monitoring.

geostationary satellite↗
DOE OSTI2014

Superhydrophobic Analyte Concentration Utilizing Colloid-Pillar Array SERS Substrates

In order to detect a few molecules present in a large sample it is important to know the trace components in the medicinal and environmental sample. Surface enhanced Raman spectroscopy (SERS) is a technique that can be utilized to detect molecules at very low absolute numbers. However, detection at trace concentration levels in real samples requires properly designed delivery and detection systems. Moreover, the following work involves superhydrophobic surfaces that includes silicon pillar arrays formed by lithographic and dewetting protocols. In order to generate the necessary plasmonic substrate for SERS detection, simple and flow stable Ag colloid was added to the functionalized pillar array system via soaking. The pillars are used native and with hydrophobic modification. The pillars provide a means to concentrate analyte via superhydrophobic droplet evaporation effects. A 100-fold concentration of analyte was estimated, with a limit of detection of 2.9 10-12 M for mitoxantrone dihydrochloride. Additionally, analytes were delivered to the surface via a multiplex approach in order to demonstrate an ability to control droplet size and placement for scaled-up applications in real world applications. Finally, a concentration process involving transport and sequestration based on surface treatment selective wicking is demonstrated.

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

Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics

Ligand binding free energy simulations (LB-FES) that involve sampling of protein functional conformations have been longstanding challenges in research on molecular recognition. Particularly, modeling of the conformational transition pathway and design of the heuristic biasing mechanism are severe bottlenecks for the existing enhanced configurational sampling (ECS) methods. Inspired by the key role of hydration in regulating conformational dynamics of macromolecules, this report proposes a novel ECS approach that facilitates binding-associated structural dynamics by accelerated hydration transitions in combination with the lambda-exchange of free energy perturbation (FEP). Further, two challenging protein-ligand binding processes involving large configurational transitions of the receptor are studied, with hydration transitions at binding sites accelerated by Hamiltonian-simulated annealing of the hydration layer. Without the need for pathway analysis or ad hoc barrier flattening potential, LB-FES were performed with FEP/lambda-exchange molecular dynamics simulation at a minor overhead for annealing of the hydration layer. The LB-FES studies showed that the accelerated rehydration significantly enhances the collective conformational transitions of the receptor, and convergence of binding affinity calculations is obtained at a sweet-spot simulation time scale. Alchemical LB-FES with the proposed ECS strategy is free from the effort of trial and error for the setup and realizes efficient on-the-fly sampling for the collective functional response of the receptor and bound water and therefore presents a practical approach to high-throughput screening in drug discovery.

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

Surface chemistry of neutron irradiated tungsten in a high-temperature multi-material environment

Deuterium retention was measured on neutron irradiated tungsten samples where one side of the samples had a visually clean metallic luster and the opposite side appeared to have a reacted surface film. Deuterium plasma exposure and subsequent thermal desorption from the reacted surface side produced spectra with larger total deuterium desorption at lower temperatures than from the clean surface side. For neutron irradiation, these W disk samples were installed in an irradiation capsule in such a way that one side of W sample was in contact with the surface of another W sample, and the opposite side was in contact with a SiC temperature monitor. The composition of the reacted surface was investigated using X-ray photoelectron spectroscopy and showed that SiC had interdiffused into the W samples. Neutron enhanced diffusion likely contributed to this as SiC and W are stable at temperatures exceeding the irradiation temperature. Results highlight the need to consider the surface chemistry of samples in drawing conclusions on hydrogen isotope retention of W materials and also illustrate the complexity of multi-material nuclear environments expected in fusion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High-speed adaptive contact-mode atomic force microscopy imaging with near-minimum-force

In this paper, an adaptive contact-mode imaging approach is proposed to replace the traditional contact-mode imaging by addressing the major concerns in both the speed and the force exerted to the sample. The speed of the traditional contact-mode imaging is largely limited by the need to maintain precision tracking of the sample topography over the entire imaged sample surface, while large image distortion and excessive probe-sample interaction force occur during high-speed imaging. In this work, first, the image distortion caused by the topography tracking error is accounted for in the topography quantification. Second, the quantified sample topography is utilized in a gradient-based optimization method to adjust the cantilever deflection set-point for each scanline closely around the minimal level needed for maintaining stable probe-sample contact, and a data-driven iterative feedforward control that utilizes a prediction of the next-line topography is integrated to the topography feeedback loop to enhance the sample topography tracking. The proposed approach is demonstrated and evaluated through imaging a calibration sample of square pitches at both high speeds (e.g., scan rate of 75 Hz and 130 Hz) and large sizes (e.g., scan size of 30 μm and 80 μm). The experimental results show that compared to the traditional constant-force contact-mode imaging, the imaging speed can be increased by over 30 folds (with the scanning speed at 13 mm/s), and the probe-sample interaction force can be reduced by more than 15% while maintaining the same image quality.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Simple coating synthesis and enhanced luminescence behaviour of LiLa(MoO4)2:Eu3+@NaF

Highlights: • LiLa(MoO{sub 4}){sub 2}:Eu{sup 3+}{sub 0.06} @ (NaF){sub y wt} were synthesized with a simple coating method. • PL intensity can be enhanced as high as 4.80 times by coating NaF. • Enhancement PL intensity is a major effect, and increasing R is a minor effect. • LiLa(MoO{sub 4}){sub 2}:Eu{sup 3+}{sub 0.06} @ (NaF){sub 0.025 wt} was a phosphor with high R values (R = 5.89). - Abstract: A series of LiLa(MoO{sub 4}){sub 2}:Eu{sup 3+}@ (NaF){sub y wt} were prepared with a simple coating method. XRD results confirm that NaF coating will cause the slight expand of the lattice volume for the sample. Strongly enhanced emission effect inducing by NaF coating is observed. The emission spectra (PL) intensity of the optimal sample, LiLa(MoO{sub 4}){sub 2}:Eu{sup 3+}{sub 0.06} @ (NaF){sub 0.025wt} is as high as 4.8 times of that of LiLa(MoO{sub 4}){sub 2}:Eu{sup 3+}{sub 0.06}. Furthermore, dual emission properties inducing by NaF coating are observed. Enhancement emission of Eu{sup 3+} is a major effect, and increasing R is a minor effect. The optimal coating content of NaF is 2.5 wt%, which the corresponding chromaticity coordinates excited at 465 nm is x = 0.6650, y = 0.3347, which is nearly as same as the NTSC (National Television Standard Committee) standard values for red (x = 0.67, y = 0.33). So, it is a potential red-emitting phosphor with high R values (R = 5.89) for blue light-based white LED.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Investigation of the photoactivity of pristine and mixed phase N-doped titania under visible and solar irradiation

Nitrogen doped titania nano-particles were synthesized by sol–gel method with an aim to investigate the impact of doping in titanium matrix and the titania phases on their photocatalytic activity under visible and solar irradiation. The structural, optical and chemical characterization of the prepared materials were done using X-ray diffraction analysis, scanning electron microscopy, UV–visible diffuse reflectance spectroscopy, photoluminescence spectroscopy, and Fourier transform infrared spectroscopy. The samples were calcined at different temperatures (200 °C–600 °C) to obtain different phases. All the samples showed red-shift in the visible region attributable to the doping of nitrogen in the titania matrix. The samples calcined at low temperatures showed high photocatalytic activity compared to the high temperature samples. The enhancement in the visible light activity may be attributed to the large amount of nitrogen present in the surface region of the catalyst and reduced carrier recombination. Among the high temperature samples the high activity may be due to the presence of mixed phase as well. - Highlights: • Pristine and mixed phases of N doped titania synthesized at different temperatures. • High visible light photoactivity exhibited by pristine rutile phase and mixed phase. • Role of surface N in rutile and matrix embedded N in other samples corroborated.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Raman scattering studies of chemical-vapor-deposited cubic SiC films of (100)Si

Raman scattering studies for a series of CVD-grown cubic SiC single-crystal films with film thickness from 600 A to 17 microns are discussed. The results suggest that the crystalline orientations of the Si substrate and the 3C-SiC film are the same. It is found that the Si 522/cm phonon from a Si wafer is enhanced in intensity by a factor of 2-3 due to a CVD overlayer of cubic SiC, and that the 3C-SiC longitudinal optical phonon at the Gamma point from SiC/Si samples is enhanced by a factor of two or three following the removal of the Si substrate. The variation of the Raman spectrum with incident power is investigated, and a method for determining the Raman cross section for 3 C-SiC is proposed.

Feng, Z. C.↗
DOE OSTI2015

Magnetic enhancement and coding in mechanosynthesized Ni{sub 0.3}Zn{sub 0.7}Fe{sub 2}O{sub 4} nanoparticles

The nanosized Ni{sub 0.3}Zn{sub 0.7}Fe{sub 2}O{sub 4} (∼ 15 nm) has been synthesized by high energy ball milling of the bulk powder sample. The sample has been characterized by powder x-ray diffraction, field emission and transmission electron microscopic and dc magnetic measurement techniques. The dc magnetic measurement on the sample indicates that the sample exhibit enhancement of magnetization compared to its counterparts synthesized by chemical methods. Moreover, the system stores the memory of either decrease or increase of magnetic field enabling a magnetic coding of “0” and “1” which can be profitably used in magnetic storage and sensing devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Multiscale Molecular Dynamics Simulations: Accelerating Conformational Sampling of Biomolecular Systems by Iterating All-Atom and Coarse-Grained Simulations

We developed the atomistic-coarse-grained multiscale MD simulation method in the OpenMM simulation package by iterating between the all-atom (AA) and coarse-grained (CG) MD simulations to enhance the sampling of biomolecular conformations. As the free energy surfaces are flattened during CG MD simulations, we can accelerate the transitions between different low-energy conformations. The AA-CG-AA cycles are repeated, facilitating the accelerated sampling of biomolecular conformations at a CG level, while the finer atomistic interactions are refined with AA simulators.

Do, Hung Nguyen↗
DOE OSTI2024

High-performance cementitious composites containing nanostructured carbon additives made from charred coal fines

Carbon-based nanomaterials, such as carbon nanoplatelets, graphene oxide, and carbon quantum dots, have many possible end-use applications due to their ability to impart unique mechanical, electrical, thermal, and optical properties to cement composites. Despite this potential, these materials are rarely used in the construction industry due to high material costs and limited data on performance and durability. In this study, domestic coal is used to fabricate low-cost carbon nanomaterials that can be used economically in cement formulations. A range of chemical and physical processing approaches are employed to control the size, morphology, and chemical functionalization of the carbon nanomaterial, which improves its miscibility with cement formulations and its impact on mechanical properties and durability. At loadings of 0.01 to 0.07 wt.% of coal-derived carbon nanomaterial, the compressive and flexural strength of cement samples are enhanced by 24% and 23%, respectively, in comparison to neat cement. At loadings of 0.02 to 0.06 wt.%, the compressive and flexural strength of concrete composites increases by 28% and 21%, respectively, in comparison to neat samples. Additionally, the carbon nanomaterial additives studied in this work reduce cement porosity by 36%, permeability by 86%, and chloride penetration depth by 60%. These results illustrate that low-loadings of coal-derived carbon nanomaterial additives can improve the mechanical properties, durability, and corrosion resistance of cement composites.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Mechanical milling induced enhancement of magnetic and hyperfine properties of nanosized Co{sub 0.3}Zn{sub 0.7}Fe{sub 2}O{sub 4}

Nanosized Co{sub 0.3}Zn{sub 0.7}Fe{sub 2}O{sub 4} having average particle size ∼20 nm has been synthesized by mechanochemical method. The results of dc magnetic and Mössbaeur studies suggest that the sample is ferrimagnetic in nature and shows superparamagnetic behavior above 230K. Magnetic ordering in the sample evolves gradually upon cooling the system below blocking temperature. Moreover, the sample exhibits enhancement of magnetic order and ordering temperature with respect to its counterpart synthesized by chemical routes mainly due to increase of stress anisotropy induced by high energy ball milling. We have shown that maintaining suitable cation distribution helps in enhancement of magnetization by reducing the adverse effect of spin canting.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Sensitivity Enhancement in Photoconductive Light Field Sampling

Abstract The emerging field of lightwave electronics is driving optoelectronic information processing beyond current classical limitations and has the potential to eventually reach petahertz frequencies. One of the major obstacles in reaching not only higher switching frequencies but also higher repetition rates with low‐power light sources is the efficiency of related devices. A device is presented based on a multilayered material that shows a 13‐fold enhancement in terms of converting light to electric current compared to bulk solids. Furthermore, the device exhibits an almost flat intensity response within its working range. The outstanding properties of engineered multilayered devices promise to push technology for lightwave electronics applications.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Comparative exploration of hydrogen sulfide and water transmembrane free energy surfaces via orthogonal space tempering free energy sampling

Hydrogen sulfide (H 2 S), a commonly known toxic gas compound, possesses unique chemical features that allow this small solute molecule to quickly diffuse through cell membranes. Taking advantage of the recent orthogonal space tempering (OST) method, we comparatively mapped the transmembrane free energy landscapes of H 2 S and its structural analogue, water (H 2 O), seeking to decipher the molecular determinants that govern their drastically different permeabilities. Here, as revealed by our OST sampling results, in contrast to the highly polar water solute, hydrogen sulfide is evidently amphipathic, and thus inside membrane is favorably localized at the interfacial region, that is, the interface between the polar head-group and nonpolar acyl chain regions. Because the membrane binding affinity of H 2 S is mainly governed by its small hydrophobic moiety and the barrier height inbetween the interfacial region and the membrane center is largely determined by its moderate polarity, the transmembrane free energy barriers to encounter by this toxic molecule are very small. Moreover when H2S diffuses from the bulk solution to the membrane center, the above two effects nearly cancel each other, so as to lead to a negligible free energy difference. Lastly, this study not only explains why H 2 S can quickly pass through cell membranes but also provides a practical illustration on how to use the OST free energy sampling method to conveniently analyze complex molecular processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm

Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run microseconds or longer simulations using femtoseconds time steps. While there are several existing methods to overcome this timescale barrier and efficiently sample thermodynamic and/or kinetic properties, problems remain in regard to being able to sample un- known systems, deal with high-dimensional space of collective variables, and focus the computational effort on slow timescales. Hence, in this work, a new sampling method, called the “Concurrent Adaptive Sampling (CAS) algorithm,” has been developed to tackle these three issues and efficiently obtain conformations and pathways. The method is not constrained to use only one or two collective variables, unlike most reaction coordinate-dependent methods. Instead, it can use a large number of collective vari- ables and uses macrostates (a partition of the collective variable space) to enhance the sampling. The exploration is done by running a large number of short simula- tions, and a clustering technique is used to accelerate the sampling. In this paper, we introduce the new methodology and show results from two-dimensional models and bio-molecules, such as penta-alanine and triazine polymer

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Achieving High Alignment of Conjugated Polymers by Controlled Dip-Coating

Realizing high polymer chain orientation and ordered thin-film microstructures is beneficial for efficient charge transport of conjugated polymers. However, achieving a high alignment degree remains a challenge due to the sensitive nature of polymers to the processing conditions. By simply varying concentrations during a dip-coating method, the component of polymer aggregates that adopt the planar backbones is enlarged and the ensuing assembly process is promoted. Herein, highly oriented polymer thin films of an isoindigo-based conjugated polymer (PII-2T) are prepared to enhance polymer orientation resulting in a drastic booming in carrier mobilities of organic field-effect-transistors (OFETs). The maximum mobility from aligned polymer films increases by up to 8.3 cm 2 V -1 s -1 , which is tenfold beyond the value evaluated from the unaligned direction or traditional spin-coated samples. The enhanced orientation can also reduce the adverse effects of the contact resistance and facilitate charge transport in transistors. This work demonstrates that the highly aligned conjugated polymer films can be approached by the dip-coating method while offers a latent cornerstone toward understanding the critical role of processing-related parameters in determining morphology of solution-coated thin films.

36 MATERIALS SCIENCE↗