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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

ARES IV: Probing the Atmospheres of the Two Warm Small Planets HD 106315c and HD 3167c with the HST/WFC3 Camera

We present an atmospheric characterization study of two medium-sized planets bracketing the radius of Neptune: HD 106315c (R {sub P} = 4.98 ± 0.23 R {sub ⊕}) and HD 3167c (R{sub P}=2.740{sub −0.100}{sup +0.106} R {sub ⊕}). We analyze spatially scanned spectroscopic observations obtained with the G141 grism (1.125–1.650 μm) of the Wide Field Camera 3 (WFC3) on board the Hubble Space Telescope. We use the publicly available Iraclis pipeline and TauREx3 atmospheric retrieval code and detect water vapor in the atmosphere of both planets, with an abundance of log{sub 10}[H{sub 2}O]=−2.1{sub −1.3}{sup +0.7} (∼5.68σ) and log{sub 10}[H{sub 2}O]=−4.1{sub −0.9}{sup +0.9} (∼3.17σ) for HD 106315c and HD 3167c, respectively. The transmission spectrum of HD 106315c also shows possible evidence of ammonia absorption (log{sub 10}[NH{sub 3}]=−4.3{sub −2.0}{sup +0.7},∼1.97σ, even if it is not significant), while carbon dioxide absorption features may be present in the atmosphere of HD 3167c in the ∼1.1–1.6 μm wavelength range (log{sub 10}[CO{sub 2}]=−2.4{sub −1.0}{sup +0.7}, ∼3.28σ). However, the CO{sub 2} detection appears significant, and it must be considered carefully and put into perspective. Indeed, CO{sub 2} presence is not explained by 1D equilibrium chemistry models, and it could be due to possible systematics. The additional contributions of clouds, CO, and CH{sub 4} are discussed. HD 106315c and HD 3167c will be interesting targets for upcoming telescopes such as the James Webb Space Telescope and the Atmospheric Remote-sensing Infrared Exoplanet Large-survey.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

The Neutronic Engine: A Platform for Operando Neutron Diffraction in Internal Combustion Engines

Neutron diffraction is a powerful tool for noninvasive and nondestructive characterization of materials and can be applied even in large devices such as internal combustion engines thanks to neutrons’ exceptional ability to penetrate many materials. While proof-of-concept experiments have shown the ability to measure spatially and temporally resolved lattice strains in a small aluminum engine on a timescale of minutes over a limited spatial region, extending this capability to timescales on the order of a crank angle degree over the full volume of the combustion chamber requires careful design and optimization of the engine structure to minimize attenuation of the incident and diffracted neutrons to maximize count rates. Here, we present the design of a “neutronic engine,” which is analogous to an optical engine in that the materials and external geometry of a typical automotive engine have been optimized to maximize access of the diagnostic while maintaining the internal combustion chamber geometry and operability of the engine. The high transparency of aluminum to neutrons makes it the ideal window material for neutron diagnostics, which allows the neutronic engine to be a truly all-metal engine with the same load and boundary condition capabilities of a modern downsized passenger car engine. The neutronic engine will enable 3D and time-resolved measurements of strain, stress, and temperature fields as well as phase transformation, texture, and microstructure throughout the metal components of the combustion chamber.

Wissink, Martin↗
DOE OSTI2015

Advanced source apportionment of size-resolved trace elements at multiple sites in London during winter

Here, trace element measurements in PM 10–2.5 , PM 2.5–1.0 and PM 1.0–0.3 aerosol were performed with 2 h time resolution at kerbside, urban background and rural sites during the ClearfLo winter 2012 campaign in London. The environment-dependent variability of emissions was characterized using the Multilinear Engine implementation of the positive matrix factorization model, conducted on data sets comprising all three sites but segregated by size. Combining the sites enabled separation of sources with high temporal covariance but significant spatial variability. Separation of sizes improved source resolution by preventing sources occurring in only a single size fraction from having too small a contribution for the model to resolve. Anchor profiles were retrieved internally by analysing data subsets, and these profiles were used in the analyses of the complete data sets of all sites for enhanced source apportionment. A total of nine different factors were resolved (notable elements in brackets): in PM 10–2.5 , brake wear (Cu, Zr, Sb, Ba), other traffic-related (Fe), resuspended dust (Si, Ca), sea/road salt (Cl), aged sea salt (Na, Mg) and industrial (Cr, Ni); in PM 2.5–1.0 , brake wear, other traffic-related, resuspended dust, sea/road salt, aged sea salt and S-rich (S); and in PM 1.0–0.3 , traffic-related (Fe, Cu, Zr, Sb, Ba), resuspended dust, sea/road salt, aged sea salt, reacted Cl (Cl), S-rich and solid fuel (K, Pb). Human activities enhance the kerb-to-rural concentration gradients of coarse aged sea salt, typically considered to have a natural source, by 1.7–2.2. These site-dependent concentration differences reflect the effect of local resuspension processes in London. The anthropogenically influenced factors traffic (brake wear and other traffic-related processes), dust and sea/road salt provide further kerb-to-rural concentration enhancements by direct source emissions by a factor of 3.5–12.7. The traffic and dust factors are mainly emitted in PM 10–2.5 and show strong diurnal variations with concentrations up to 4 times higher during rush hour than during night-time. Regionally influenced S-rich and solid fuel factors, occurring primarily in PM 1.0–0.3 , have negligible resuspension influences, and concentrations are similar throughout the day and across the regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Machine learning for geophysical characterization of brittleness: Tuscaloosa Marine Shale case study

Brittleness is one of the most important reservoir properties for unconventional reservoir exploration and production. Better knowledge about the brittleness distribution can help to optimize the hydraulic fracturing operation and lower costs. However, there are very few reliable and effective physical models to predict the spatial distribution of brittleness. We have developed a machine learning-based method to predict subsurface brittleness by using multidiscipline data sets, such as seismic attributes, rock physics, and petrophysics information, which allows us to implement the prediction without using a physical model. The method is applied on a data set from Tuscaloosa Marine Shale, and the predicted rock physics template is close to the calculated value from conventional inverted elastic parameters. Therefore, the proposed method helps determine areas of the reservoir that have optimal geomechanical properties for successful hydraulic fracturing.

Geochemistry & Geophysics↗
DOE OSTI2021

HAT-P-68b: A Transiting Hot Jupiter around a K5 Dwarf Star

We report the discovery by the ground-based Hungarian-made Automated Telescope Network (HATNet) survey of the transiting exoplanet HAT-P-68b, which has a mass of 0.724 ± 0.043 M {sub J}, and radius of 1.072 ± 0.012 R {sub J}. The planet is in a circular P = 2.2984 day orbit around a moderately bright V = 13.937 ± 0.030 magnitude K-dwarf star of mass 0.673{sub −0.014}{sup +0.020} M {sub ⊙}, and radius 0.6726 ± 0.0069 R {sub ⊙}. The planetary nature of this system is confirmed through follow-up transit photometry obtained with the Fred L. Whipple Observatory (FLWO) 1.2 m telescope, high-precision radial velocities measured using Keck I/High Resolution Echelle Spectrometer (HIRES), FLWO 1.5 m/Tillinghast Reflector Echelle Spectrograph (TRES), and Observatoire de Haute-Provence (OHP) 1.9 m/Sophie, and high-spatial-resolution speckle imaging from WIYN 3.5 m/DSSI. HAT-P-68 is at an ecliptic latitude of +3° and outside the field of view of both the NASA Transiting Exoplanet Survey Satellite primary mission and the K2 mission. The large transit depth of 0.036 mag (r band) makes HAT-P-68b a promising target for atmospheric characterization via transmission spectroscopy.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Unraveling the Correlation between Raman and Photoluminescence in Monolayer MoS 2 through Machine‐Learning Models

Abstract 2D transition metal dichalcogenides (TMDCs) with intense and tunable photoluminescence (PL) have opened up new opportunities for optoelectronic and photonic applications such as light‐emitting diodes, photodetectors, and single‐photon emitters. Among the standard characterization tools for 2D materials, Raman spectroscopy stands out as a fast and non‐destructive technique capable of probing material's crystallinity and perturbations such as doping and strain. However, a comprehensive understanding of the correlation between photoluminescence and Raman spectra in monolayer MoS 2 remains elusive due to its highly nonlinear nature. Here, the connections between PL signatures and Raman modes are systematically explored, providing comprehensive insights into the physical mechanisms correlating PL and Raman features. This study's analysis further disentangles the strain and doping contributions from the Raman spectra through machine‐learning models. First, a dense convolutional network (DenseNet) to predict PL maps by spatial Raman maps is deployed. Moreover, a gradient boosted trees model (XGBoost) with Shapley additive explanation (SHAP) to bridge the impact of individual Raman features in PL features is applied. Last, a support vector machine (SVM) to project PL features on Raman frequencies is adopted. This work may serve as a methodology for applying machine learning to characterizations of 2D materials.

Lu, Ang‐Yu↗
DOE OSTI2020

A Bezier Curve Informed Melt Pool Geometry to Model Additive Manufacturing Microstructures Using SPPARKS

Additive manufacturing is a transformative technology with the potential to manufacture designs which traditional subtractive machining methods cannot. Additive manufacturing offers fast builds at near final desired geometry; however, material properties and variability from part to part remain a challenge for certification and qualification of metallic components. AM induced metallic microstructures are spatially heterogeneous and highly process dependent. Engineering properties such as strength and toughness are significantly affected by microstructure morphologies resulting from the manufacturing process Linking process parameters to microstructures and ultimately to the dynamic response of AM materials is critical to certifying and qualifying AM built parts and components and improving the performance of AM materials. The AM fabrication process is characterized by building parts layer by layer using a selective laser melt process guided by a computer. A laser selectively scans and melts metal according to a designated geometry. As the laser scans, metal melts, fuses, and solidifies forming the final geometry in a layerwise fashion. As the laser heat source moves away, the metal cools and solidifies forming metallic microstructures. This work describes a microstructure modeling application implemented in the SPPARKS kinetic Monte Carlo computational framework for simulating the resulting microstructures. The application uses Bzier curves and surfaces to model the melt pool surface and spatial temperature profile induced by moving the laser heat source; it simulates the melting and fusing of metal at the laser hot spot and microstructure formation and evolution when the laser moves away. The geometry of the melt pool is quite flexible and we explore effects of variances in model parameters on simulated microstructures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

NPTFit: A Code Package for Non-Poissonian Template Fitting

We present NPTFit, an open-source code package, written in Python and Cython, for performing non-Poissonian template fits (NPTFs). The NPTF is a recently developed statistical procedure for characterizing the contribution of unresolved point sources (PSs) to astrophysical data sets. The NPTF was first applied to Fermi gamma-ray data to provide evidence that the excess of ∼GeV gamma-rays observed in the inner regions of the Milky Way likely arises from a population of sub-threshold point sources, and the NPTF has since found additional applications studying sub-threshold extragalactic sources at high Galactic latitudes. The NPTF generalizes traditional astrophysical template fits to allow for the ability to search for populations of unresolved PSs that may follow a given spatial distribution. NPTFit builds upon the framework of the fluctuation analyses developed in X-ray astronomy, thus it likely has applications beyond those demonstrated with gamma-ray data. The NPTFit package utilizes novel computational methods to perform the NPTF efficiently. The code is available at http://github.com/bsafdi/NPTFit and up-to-date and extensive documentation may be found at http://nptfit.readthedocs.io.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

In-Situ Characterization Tools for Evaluating Radiation Tolerance and Elemental Migration in Perovskites

This paper discusses the in-situ characterization tools designed to assess radiation tolerance and elemental migration in perovskite materials. With the increasing use of perovskites in various technological applications, understanding their response to radiation exposure is paramount. Ion Beam Induced Charge (IBIC) emerges as a powerful tool for investigating the radiation tolerance of perovskites at the microscale. By employing focused ion beams, IBIC allows for the spatial mapping of charge carriers, offering insights into the material's electronic response to radiation-induced defects. This technique enables researchers to pinpoint areas of enhanced or suppressed charge collection, providing valuable information on the perovskite's intrinsic properties under irradiation. Rutherford Backscattering Spectrometry (RBS) complements the study by offering a quantitative analysis of elemental migration in perovskite materials. Through the precise measurement of backscattered ions, RBS provides a detailed understanding of the elemental composition and distribution within the perovskite lattice after radiation exposure. The integration of IBIC and RBS techniques in in-situ experiments enhances the comprehensive characterization of radiation effects on perovskites.

ion beams↗
DOE OSTI2017

Detecting element specific electrons from a single cobalt nanocluster with synchrotron x-ray scanning tunneling microscopy

Here, we use a nanofabricated scanning tunneling microscope tip as a detector to investigate local X-ray induced tunneling and electron emission from a single cobalt nanocluster on a Au(111) surface. The tip-detector is positioned a few angstroms above the nanocluster, and ramping the incident X-ray energy across the Co photoabsorption K-edge enables the detection of element specific electrons. Atomic-scale spatial dependent changes in the X-ray absorption cross section are directly measured by taking the X-ray induced current as a function of X-ray energy. From the measured sample and tip currents, element specific X-ray induced current components can be separated and thereby the corresponding yields for the X-ray induced processes of the single cobalt nanocluster can be determined. The detection of element specific synchrotron X-ray induced electrons of a single nanocluster opens a new avenue for materials characterization on a one particle at-a-time basis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Role of Thickness Confinement on Relaxations of the Fast Component in a Miscible A/B Blend

Spatial compositional heterogeneity strongly influences the dynamics of the A and B components of bulk miscible blends. Its effects are especially apparent in mixtures, such as poly(vinyl methyl ether) (PVME)/polystyrene (PS), where there exist significant disparities between the component glass transition temperatures (Tgs) and relaxation times. The relaxation processes characterized by distinct temperature dependencies and relaxation rates manifest different local compositional environments for temperatures above and below the glass transition temperature of the miscible blend. This same behavior is shown to exist in miscible PS/PVME films as thin as 100 nm. Moreover, in thin films, the characteristic segmental relaxation times t of the PVME component of miscible PVME/PS blends confined between aluminum (Al) substrates decrease with increasing molecular weight M of the PS component. These relaxation rates are film thickness dependent, in films up to a few hundred nanometers in thickness. This is in remarkable contrast to homopolymer films, where thickness confinement effects are apparent only on length scales on the order of nanometers. These surprisingly large length scales and M dependence are associated with the preferential interfacial enrichment - wetting layer formation - of the PVME component at the external Al interfaces, which alters the local spatial blend composition within the interior of the film. The implications are that the dynamics of miscible thin film blends are dictated in part by component Tg differences, disparities in component relaxation rates, component-substrate interactions, and chain lengths (entropy of mixing).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Lab-on-a-chip platforms for quantification of multicellular interactions in bone remodeling

Highlights: • Microchips are developed for stimulating bone cells and quantifying activity. • A chip permits osteocyte loading and soluble signal analysis. • A chip enables quantification of bone resorption and formation. • This model may remove spatial and temporal limitations of existing systems. • This microfluidic approach shows promise for future discovery in the bone field. Researchers have been using lab-on-a-chip systems to isolate factors for study, simulate laboratory analysis and model cellular, tissue and organ level processes. The technology is increasing rapidly, but the bone field has been slow to keep pace. Novel models are needed that have the power and flexibility to investigate the elegant and synchronous multicellular interactions that occur in normal bone turnover and in disease states in which remodeling is implicated. By removing temporal and spatial limitations and enabling quantification of functional outcomes, the platforms should provide unique environments that are more biomimetic than single cell type systems while minimizing complex systemic effects of in vivo models. This manuscript details the development and characterization of lab-on-a-chip platforms for stimulating osteocytes and quantifying bone remodeling. Our platforms provide the foundation for a model that can be used to investigate remodeling interactions as a whole or as a standard mechanotransduction tool by which isolated activity can be quantified as a function of load.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Probing the Complexities of Structural Changes in Layered Oxide Cathode Materials for Li-Ion Batteries during Fast Charge–Discharge Cycling and Heating

The rechargeable lithium-ion battery (LIB) is the most promising energy storage system to power electric vehicles with high energy density and long cycling life. However, in order to meet customers’ demands for fast charging, the power performances of current LIBs need to be improved. From the cathode aspect, layer-structured cathode materials are widely used in today’s market and will continue to play important roles in the near future. The high rate capability of layered cathode materials during charging and discharging is critical to the power performance of the whole cell and the thermal stability is closely related to the safety issues. Therefore, the in-depth understanding of structural changes of layered cathode materials during high rate charging/discharging and the thermal stability during heating are essential in developing new materials and improving current materials. Since structural changes take place from the atomic level to the whole electrode level, combination of characterization techniques covering multilength scales is quite important. Finally, in many cases, this means using comprehensive tools involving diffraction, spectroscopy, and imaging to differentiate the surface from the bulk and to obtain structural/chemical information with different levels of spatial resolution.

25 ENERGY STORAGE↗
DOE OSTI2020

Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites

Although solution processing methods provide an attractive route toward development of low-cost functional materials, these accessible fabrication approaches can engender high concentrations of microscopic structural defects that are detrimental to performance. In lead halide perovskites, structural disorder derived from solution processing has been implicated as an important determiner of photophysical properties. However, a direct correlation between the functional properties of these materials and the local crystal structure in which non-equilibrium states evolve has remained elusive, in part because structural heterogeneities occur on length scales that defy conventional characterization techniques. To address this knowledge gap, in this work we have combined ultrafast pump–probe microscopy and electron backscattering diffraction to directly correlate charge carrier transport with the local diffraction pattern contrast, an indicator of crystal quality. Spatial correlation of these measurements strongly suggests that even on individual single crystal CsPbBr3 domains, microscopic variability in the crystal quality profoundly impacts the efficiency of charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Engineered Silicon Carbide Three-Dimensional Frameworks through DNA-Prescribed Assembly

The ability to create nanoengineered silicon carbide (SiC) architectures is important for the diversity of optical, electronic, and mechanical applications. Here, we report a fabrication of periodic three-dimensional (3D) SiC nanoscale architectures using a self-assembled and designed 3D DNA-based framework. The assembly is followed by the templating into silica and subsequent conversion into SiC using a lower temperature pathway (<700 °C) via magnesium reduction. The formed SiC framework lattice has a unit size of about 50 nm and domains over 5 μm, and it preserves the integrity of the original 3D DNA lattice. The spectroscopic and electron microscopy characterizations reveal SiC crystalline morphology of 3D nanoarchitectured lattices, whereas electrical probing shows 2 orders of magnitude enhancements of electrical conductivity over the precursor silica framework. The reported approach offers a versatile methodology toward creating highly structured and spatially prescribed SiC nanoarchitectures through the DNA-programmable assembly and the combination of templating processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Engineering of Nanoscale Heterogeneous Transition Metal Dichalcogenide–Au Interfaces

Engineering the transition metal dichalcogenide (TMD)–metal interface is critical for the development of two-dimensional semiconductor devices. By directly probing the electronic structures of WS 2 –Au and WSe 2 –Au interfaces with high spatial resolution, we delineate nanoscale heterogeneities in the composite systems that give rise to local Schottky barrier height modulations. Photoelectron spectroscopy reveals large variations (>100 meV) in TMD work function and binding energies for the occupied electronic states. Characterization of the composite systems with electron backscatter diffraction and scanning tunneling microscopy leads us to attribute these heterogeneities to differing crystallite orientations in the Au contact, suggesting an inherent role of the metal microstructure in contact formation. Here we then leverage our understanding to develop straightforward Au processing techniques to form TMD–Au interfaces with reduced heterogeneity. Our findings illustrate the sensitivity of TMDs’ electronic properties to metal contact microstructure and the viability of tuning the interface through contact engineering.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Broadband Liquid Crystal Tunable Metasurfaces in the Visible: Liquid Crystal Inhomogeneities Across the Metasurface Parameter Space

Optical metasurfaces—planar nanostructured devices that can arbitrarily tailor the wavefront of light—may be reconfigured by changing their dielectric environment. The application of external stimuli to liquid crystals is a particularly promising means of tuning the optical properties of embedded metasurfaces because of liquid crystals' large and broadband optical anisotropy. However, the detailed behavior of liquid crystals immediately adjacent to the nanostructured meta-atoms elements is often overlooked, despite the optics of the device depending sensitively on this behavior (e.g., the spectral position of the meta-atom resonances). This is of increasing concern as the wavelength of operation further approaches the short-wavelength end of the visible spectrum and, therefore, the length scale of the inhomogeneities in the liquid crystal director field. In this manuscript, we undertake a fully comprehensive study, across the metasurface geometrical parameter space, of broadband (450-700 nm) all-dielectric liquid crystal tunable metasurfaces operating in the visible. Here, through combined experimental characterization, liquid crystal modeling, and optical simulations, we reveal and quantify the improved accuracy with which the optical properties of the liquid crystal tunable metasurfaces may be described, and identify the underlying physical mechanism: the three-dimensional spatial overlap of the liquid crystal director field and metasurface optical near fields in the vicinity of the meta-atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗