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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Theoretical Calculation of the Geometry and Vibrational Frequencies of Triphenylmethane

Raman spectra of polycrystalline triphenylmethane (TPM) are recorded at room temperature in the range 4000–400 cm{sup –1}. The optimum structure and vibrational (Raman and IR) spectra of TPM are calculated using the B3LYP/6-311G(d,p) approximation. Theoretical modes and bands corresponding to them in the experimental Raman spectrum are assigned to stretching and bending vibrations of certain bonds in the TPM molecule based on visualization of the vibrations. Most bands, in particular, the strongest ones in the Raman spectra of TFM, are due to vibrations in monosubstituted benzene rings. Some of the theoretical modes and the corresponding experimental bands are assigned to benzene modes in Wilson notation.

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

Transforming Energy through Computational Science: Computing for Clean Energy

This fact sheet discusses the opportunity space for NREL's computational science capabilities to address national clean energy objectives. Achieving a carbon-free power sector by 2035 as a step towards a decarbonized U.S. energy economy in 2050 will require major advances in power generation, autonomous energy systems, transportation, and buildings/communities. Development of integrated modeling approaches for complex energy systems will be essential for deployment. Success requires developments in optimization and control theory, complemented by machine learning (ML) and artificial intelligence (AI), all of which in turn need targeted investments in breadth and scale of computing. This document defines an opportunity space where: embracing computing can link established research and development (R&D) to a decarbonization agenda; pursuing emerging approaches can accelerate the pace of technology advancement across the portfolio; and leading by example could reduce the carbon footprint of computing worldwide.

advanced computing↗
NASA NTRS2000

Photogrammetry Applied to Wind Tunnel Testing

In image-based measurements, quantitative image data must be mapped to three-dimensional object space. Analytical photogrammetric methods, which may be used to accomplish this task, are discussed from the viewpoint of experimental fluid dynamicists. The Direct Linear Transformation (DLT) for camera calibration, used in pressure sensitive paint, is summarized. An optimization method for camera calibration is developed that can be used to determine the camera calibration parameters, including those describing lens distortion, from a single image. Combined with the DLT method, this method allows a rapid and comprehensive in-situ camera calibration and therefore is particularly useful for quantitative flow visualization and other measurements such as model attitude and deformation in production wind tunnels. The paper also includes a brief description of typical photogrammetric applications to temperature- and pressure-sensitive paint measurements and model deformation measurements in wind tunnels.

Liu, Tian-Shu↗
DOE OSTI2023

Molecular Hypernetworks for Exploration of Multi-Dimensional Metabolomics Data (Chyper)

Orthogonal separations of data from high-resolution mass spectrometry can provide insight into sample composition and help address the challenge of complete annotation of molecules in untargeted metabolomics. “Molecular networks” (MNs), as used, for example, in the Global Natural Products Social Molecular Networking platform, are an increasingly popular computational strategy for exploring and visualizing molecular relationships and improving annotation. MNs use graph representations to show the relationships between measured multidimensional data features. MNs also show promise for using network science algorithms to automatically identify targets for annotation candidates and to dereplicate features associated to a single molecular identity. However, more advanced methods may better represent the complexity present in samples. Our work aims to increase confidence in annotation propagation by extending molecular network methods to include “molecular hypernetworks” (MHNs), able to natively represent multiway relationships among observations supporting both human and analytical processing. In this paper we first introduce MHNs illustrated with simple examples, and demonstrate how to build them from liquid chromatography- and ion mobility spectrometry- separated MS data. We then describe a method to construct MHNs directly from existing MNs as their “clique reconstructions”, demonstrating their utility by comparing examples of previously published graph-based MNs to their respective MHNs.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1983

The dynamics of rich clusters of galaxies. II - The Perseus cluster

The dynamics of the Perseus cluster are analyzed using self-consistent equilibrium analytical models. Using existing data in the literature plus new radial velocities reported here, composite surface density and velocity dispersion profiles are derived. These profiles have been compared with dynamical models described by Kent and Gunn (1982). The best fit suggest the presence of a significant degree of anisotropy in the velocity distribution: galaxy orbits are constrained to pass within a radius of seven cluster radii, or 1.3 deg of the cluster center. For Hubble constant = 50, a core radius of 340 kpc 11 arcmin and a mass to visual light ratio M/L = 300 are found. Using these results, X-ray observations of the intracluster medium in Perseus are reanalyzed. A previously noted discrepancy between the observed temperature of the hot gas and the cluster velocity dispersion is reduced but not eliminated. A cooling accretion flow previously deduced to exist in this cluster is shown to extend to only about one-third of the cluster radius.

Kent, S. M.↗
DOE OSTI2021

Revealing the Phase Separation Behavior of Thermodynamically Immiscible Elements in a Nanoparticle

Phase-separation is commonly observed in multimetallic nanomaterials, yet it is not well understood how immiscible elements distribute in a thermodynamically stable nanoparticle. Herein, we studied the phase-separation of Au and Rh in nanoparticles using electron microscopy and tomography techniques. The nanoparticles were thermally annealed to form thermodynamically stable structures. HAADF-STEM and EDS characterizations reveal that Au and Rh segregate into two domains while their miscibility is increased. Using aberration-corrected HAADF-STEM and atomic electron tomography, we show that the increased solubility of Au in Rh is achieved by forming Au clusters and single atoms inside the Rh domains and on the Rh surface. Furthermore, based on the three-dimensional reconstruction of a AuRh nanoparticle, we can visualize the uneven interface that is embedded in the nanoparticle. Finally, the results advance our understanding on the nanoscale thermodynamic behavior of metal mixtures, which is crucial for the optimization of multimetallic nanostructures for many applications.

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

Gravitation and Mesh Adaption

The Gravitation and Mesh Adaptation (GaMA) toolbox consists of a set of Matlab classes for modeling the environment around asteroids and comets. A variety of gravitational models and supporting algorithms from are consolidated alongside a custom meshing utility tailored for the application. This allows the user to work within a single streamlined environment to import and manipulate surface definitions, probe the dynamical environment, integrate trajectories, and post-process results. For other applications, modified surface meshes can be exported. Gravity Models: 1) Werner's analytic polyhedron model 2) Mascon model 3) Gottlieb's spherical harmonic model 4) Approximate polyhedron models 5) Curvilinear surface models 6) Custom composite models Meshing Features: 1) Array-based half-edge data structure 2) Supports curvilinear surface definitions up to degree 4 3) Ray-tracing 4) Coarsening 5) Feature-based refinement 6) Projection 7) Smoothing 8) Mesh quality validity tests 9) Mesh repair Additional Features: 1) Solar radiation pressure model 2) Distant 3rd body model 3) Collision detection 4) Trajectory integration and post-processing 5) Visualization of surface fields

Pearl, Jason↗
NASA NTRS1996

Ground Based Studies of Thermocapillary Flows in Levitated Drops

Ground-based experiments together with analytical studies are presently being conducted for levitated drops. Both acoustic and electrostatic techniques are being employed to achieve levitation of drops in a gaseous environment. The scientific effort is principally on the thermal and the fluid phenomena associated with the local heating of levitated drops, both at 1-g and at low-g. In particular, the thermocapillary flow associated with local spot heating is being studied. Fairly stable acoustic levitation of drops has been achieved with some exceptions when random rotational motion of the drop persists. The flow visualization has been carried out by light scattering from smoke particles for the exterior flow and fluorescent tracer particles in the drop. The results indicate a lack of axial symmetry in the internal flow even though the apparatus and the heating are symmetric. The theoretical studies for the past year have included fundamental analyses of acoustically levitated spherical drops. The flow associated with a particle near the velocity antinode is being investigated by the singular perturbation technique. As a first step towards understanding the effect of the particle displacement from the antinode, the flow field about the node has been calculated for the first time. The effect of the acoustic field on the interior of a liquid drop has also been investigated. The results predict that the internal flow field is very weak.

Sadhal, Satwindar Singh↗
DOE OSTI2020

The weakly nonlinear response and nonaffine interpretation of the Johnson–Segalman/Gordon–Schowalter model

We derive new analytical solutions for the non-affine Johnson-Segalman/Gordon-Schowalter (JS/GS) constitutive equation with a general relaxation kernel in medium-amplitude oscillatory shear (MAOS) deformation. The results show time-strain separable (TSS) nonlinearity, therefore providing new physically-meaningful interpretation to the heuristic TSS nonlinear parameter in MAOS. The upper-convected, lower-convected, and corotational Maxwell models are all subsets of the results presented here. The model assumes that the microscale elements causing stress in the material slip compared to the continuum deformation. We introduce a visualization of the non-affine deformation field that acts on stress-generating elements to reinforce the hysical interpretation of the JS/GS class of models. Lastly, a case study is presented where previously published results, from fitting TSS models to MAOS data, can be re-interpreted based on the concept of non-affine motion of the JS/GS framework.

36 MATERIALS SCIENCE↗
NASA NTRS1973

The effects of leading-edge serrations on reducing flow unsteadiness about airfoils, an experimental and analytical investigation

High frequency surface pressure measurements were obtained from wind-tunnel tests over the Reynolds number range 1.2 times one million to 6.2 times one million on a rectangular wing of NACA 63-009 airfoil section. Measurements were also obtained with a wide selection of leading-edge serrations added to the basic airfoil. Under a two-dimensional laminar bubble very close to the leading edge of the basic airfoil there is a large apatial peak in rms pressure. Frequency analysis of the pressure signals in this region show a large, high-frequency energy peak which is interpreted as an oscillation in size and position of the bubble. The serrations divide the bubble into segments and reduce the peak rms pressures. A low Reynolds number flow visualization test on a hydrofoil in water was also conducted. A von Karman vortex street was found trailing from the rear of the foil. Its frequency is at a much lower Strouhal number than in the high Reynolds number experiment, and is related to the trailing-edge and boundary-layer thicknesses.

Schwind, R. G.↗
NASA NTRS1996

Tilt Rotor Aircraft Aeroacoustics

A fleet of civil tilt rotor transports offers a means of reducing airport congestion and point-to-point travel time. The speed, range, and fuel economy of these aircraft, along with their efficient use of vertiport area, make them good candidates for short-to-medium range civil transport. However, to be successfully integrated into the civilian community, the tilt rotor must be perceived as a quiet, safe, and economical mode of transportation that does not harm the environment. In particular, noise impact has been identified as a possible barrier to the civil tilt rotor. Along with rotor conversion-mode flight, and blade-vortex interaction noise during descent, hover mode is a noise problem for tilt rotor operations. In the present research, tilt rotor hover aeroacoustics have been studied analytically, experimentally, and computationally. Various papers on the subject were published as noted in the list of publications. More recently, experimental measurements were made on a 1/12.5 scale model of the XV-15 in hover and analyses of this data and extrapolations to full scale were also carried out. A dimensional analysis showed that the model was a good aeroacoustic approximation to the full-scale aircraft, and scale factors were derived to extrapolate the model measurements to the full-scale XV-15. The experimental measurements included helium bubble flow visualization, silk tuft flow visualization, 2-component hot wire anemometry, 7-hole pressure probe measurements, vorticity measurements, and outdoor far field acoustic measurements. The hot wire measurements were used to estimate the turbulence statistics of the flow field into the rotors, such as length scales, velocity scales, dissipation, and turbulence intermittency. Several different configurations of the model were tested: (1) standard configurations (single isolated rotor, two rotors without the aircraft, standard tilt rotor configuration); (2) flow control devices (the 'plate', the 'diagonal fences'); (3) basic configuration changes (increasing the rotor/rotor spacing, reducing the rotor plane/wing clearance. operating the rotors out of phase). Also, an approximation to Sikorsky's Variable Diameter Tilt Rotor (VDTR) configuration was tested, and some flow measurements were made on a semi-span configuration of the model. Acoustic predictions were made using LOWSON.M, a Mathematica code Mean aerodynamic models were developed based on hover performance predictions from HOVER.FOR. This hover prediction code used blade element theory for the aerodynamics, and Prandtl's Vortex theory to model the wake, along with empirical formulas for the effects of Reynolds number, Mach number, and stall. Aerodynamic models were developed from 7-hole pressure probe measurements of the mean velocity into the model rotors.

George, Albert R.↗
DOE OSTI2018

MSiReader v1.0: Evolving Open-Source Mass Spectrometry Imaging Software for Targeted and Untargeted Analyses

A major update to the mass spectrometry imaging (MSI) software MSiReader is presented, offering a multitude of newly added features critical to MSI analyses. MSiReader is a free, open-source, and vendor-neutral software written in the MATLAB platform and is capable of analyzing most common MSI data formats. A standalone version of the software, which does not require a MATLAB license, is also distributed. The newly incorporated data analysis features expand the utility of MSiReader beyond simple visualization of molecular distributions. The MSiQuantification tool allows researchers to calculate absolute concentrations from quantification MSI experiments exclusively through MSiReader software, significantly reducing data analysis time. An image overlay feature allows the incorporation of complementary imaging modalities to be displayed with the MSI data. A polarity filter has also been incorporated into the data loading step, allowing the facile analysis of polarity switching experiments without the need for data parsing prior to loading the data file into MSiReader. A quality assurance feature to generate a mass measurement accuracy (MMA) heatmap for an analyte of interest has also been added to allow for the investigation of MMA across the imaging experiment. Most importantly, as new features have been added performance has not degraded, in fact it has been dramatically improved. These new tools and the improvements to the performance in MSiReader v1.0 enable the MSI community to evaluate their data in greater depth and in less time. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1998

Reynolds-Averaged Navier-Stokes Simulations of Two Partial-Span Flap Wing Experiments

Structured Reynolds Averaged Navier-Stokes simulations of two partial-span flap wing experiments were performed. The high-lift aerodynamic and aeroacoustic wind-tunnel experiments were conducted at both the NASA Ames 7-by 10-Foot Wind Tunnel and at the NASA Langley Quiet Flow Facility. The purpose of these tests was to accurately document the acoustic and aerodynamic characteristics associated with the principle airframe noise sources, including flap side-edge noise. Specific measurements were taken that can be used to validate analytic and computational models of the noise sources and associated aerodynamic for configurations and conditions approximating flight for transport aircraft. The numerical results are used to both calibrate a widely used CFD code, CFL3D, and to obtain details of flap side-edge flow features not discernible from experimental observations. Both experimental set-ups were numerically modeled by using multiple block structured grids. Various turbulence models, grid block-interface interaction methods and grid topologies were implemented. Numerical results of both simulations are in excellent agreement with experimental measurements and flow visualization observations. The flow field in the flap-edge region was adequately resolved to discern some crucial information about the flow physics and to substantiate the merger of the two vortical structures. As a result of these investigations, airframe noise modelers have proposed various simplified models which use the results obtained from the steady-state computations as input.

Takalluk, M. A.↗
DOE OSTI2022

Findings on Subtask 3.1 - Bakken Rich Gas Enhanced Oil Recovery Project

Total in-place oil for the Bakken petroleum system (BPS) (which includes the Bakken and Three Forks Formations) has been estimated to be 600 billion barrels (bbl). However, BPS wells have decline rates as high as 85% over the first 3 years of their lives, and primary recovery factors typically range from 3% to 10% of original oil in place. Given the low initial recovery rates, even small incremental productivity improvements could dramatically increase technically recoverable oil in the BPS. One potential solution is enhanced oil recovery (EOR) using gas injection, such as carbon dioxide (CO2) or hydrocarbon (HC) gases. While commonly used in conventional reservoirs, CO2 EOR in unconventional tight oil reservoirs has been limited to pilot tests. EOR using rich gas (mixture of methane, ethane, and propane) has also been employed in numerous pilots in several unconventional plays and has recently been successfully applied in the Eagle Ford play. If successful, large-scale gas-based EOR in the BPS could dramatically increase oil productivity and recovery factors and extend the life of the play for decades. While CO2 may be a technically suitable working fluid for EOR in the BPS, supplies are limited and costs for using CO2 in EOR pilots are prohibitively high. Meanwhile, produced gas flaring has presented challenges for BPS operators in North Dakota. Analysis conducted by the North Dakota Pipeline Authority indicates that the current gas-gathering infrastructure in North Dakota is insufficient to accommodate all of the associated gas that is produced from the BPS. The geographically isolated location of North Dakota relative to large natural gas markets, combined with suppressed natural gas prices, has made it economically challenging for industry to invest capital in expanding gas-gathering infrastructure in the state. These circumstances led to a research program conducted by the Energy & Environmental Research Center (EERC) in partnership with Liberty Resources Management Company LLC (LR) to examine the potential to use rich gas injection for EOR and mitigate flaring. A rich gas EOR pilot test was designed and executed by LR at its Stomping Horse development area in Williams County, North Dakota. From July 2018 through May 2019, a total of 160 million standard cubic feet (MMscf) of rich produced gas was injected into the BPS using five different wells in a sequential injection strategy. LR’s Leon–Gohrick drill spacing unit (DSU) was used as the test site. Regulatory oversight was provided by the North Dakota Industrial Commission (NDIC). Technical support was provided by the EERC through a series of laboratory, modeling, and field-based activities, and additional post-pilot research activities incorporated learnings from the test, developed new laboratory data, improved fracture modeling methods, and developed machine learning and big data analytics. The results from the Stomping Horse rich gas EOR pilot activities indicate that developing an effective, economical EOR approach for the BPS will require more field tests. Another key lesson learned from the Stomping Horse tests is that detailed pre- and posttest data on reservoir conditions and fluids production are essential. Robust reservoir characterization provides information that is crucial to creating realistic geomodels and conducting valid dynamic simulations of potential EOR scenarios. A detailed understanding of the completions and production history of offset wells is also necessary for valid test result interpretations. This knowledge is essential to designing the operational parameters of injectivity tests and interpreting the results. A conformance control strategy is also essential to success. Laboratory-based examinations of rich gas interactions with reservoir fluids and rocks were conducted, with an emphasis on determining the ability to mobilize oil in the tight reservoir rocks and shales of the BPS. Injection fluid composition was shown to have a positive impact on reducing reservoir oil minimum miscibility pressure (MMP), reducing interfacial tension (IFT), and altering wettability. IFT and contact angle measurements demonstrated that wettability can be altered in the presence of rich gas, suggesting the potential to improve oil recovery. Iterative modeling of surface infrastructure and reservoir performance using data generated by the various project activities was conducted. A geologic model of the Stomping Horse area was built; history-matched oil, gas, and water production was used in simulations of various EOR scenarios. Early programmatic modeling results were used to support LR’s design and operation of the EOR pilot and to provide insight regarding optimization of future commercial-scale BPS EOR design and operations. Post-pilot modeling focused on alternative methods of understanding complex fracture networks and accelerating simulation time. These led to improved simulation run times and provide excellent history-matching results. Several of these iterative models were used as the bases for developing algorithms into machine learning and big data analytics. History matching in reservoir simulation is time-consuming and computer processing-intensive. Machine learning algorithms were created, and an automated history-matching tool was developed. A large set of synthetic reservoir simulations were created to generate well responses (oil, gas, and water production, well bottomhole pressure [BHP], and tracer or propane breakthrough) for a set of EOR operating parameters that included offset well status (open or closed), injectate (rich gas or propane), injection rate, and injection well BHP. A user interface was developed to provide real-time visualization. Machine learning-based models were developed to provide rapid forecasting of well performance given a set of user-defined EOR operating parameters. These predictive models allow the user to modify the offset well status, injection rate, and injection well BHP and rapidly forecast future production performance. The combination of real-time visualization tools with real-time forecasting tools provides a framework for real-time control—operational changes that the EOR site operator can enact (e.g., changing gas injection rates) to affect the observed performance and potentially improve the EOR outcome. There is great reason to be optimistic about the future of EOR in the Bakken. The results of the laboratory studies suggest significant potential for high rates of oil mobilization using produced field gas injection under the right conditions. The results of the lab studies, combined with rigorous statistical analysis of well production data and associated modeling efforts, confirm the notion that fluid mobility within the reservoir is controlled by fractures. As more knowledge is gained about the nature and distribution of fracture networks in the Bakken, the industry will be in a better position to predict and, ultimately, influence fluid mobility. New field tests are necessary to develop a more complete understanding of those conditions. Thoughtful and creatively engineered field tests within a well-characterized geologic setting will yield the fundamental knowledge needed to take Bakken oil production to the next level. This subtask was cofunded through the EERC–U.S. Department of Energy Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE-FE0024233. Nonfederal funding was provided by the North Dakota Industrial Commission’s Oil and Gas Research Program and Computer Modelling Group.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2017

An Attempt to Shorten Loading Time of Epirubicin into DC Beads{sup ®} Using Vibration and a Sieve

PurposeWe investigated the possibility of shortening the time required for loading epirubicin into calibrated polyvinyl alcohol-based hydrogel beads (DC Beads{sup ®}) to be used for transarterial chemoembolization.MethodAfter separating the beads suspended in phosphate-buffered saline (PBS) solution by the use of a sieve (clearance 75 µm), epirubicin hydrochloride (EH) was loaded for 20, 30, or 60 s under vibration into DC beads. The EH loading rate into conventionally prepared (control) beads, i.e., beads loaded for 30 min without vibration, and vibration-loaded beads were calculated from the residual EH concentration in the bead-depleted EH solution. The amount of EH eluted from conventionally and vibration-loaded samples into a PBS solution (pH 7.0) was measured at 15 and 30 min and 1, 2, 6, 12, and 24 h. We also recorded the inhibitory effect of the PBS solution on the loading time. Using frozen sections, the EH load in the beads was evaluated visually under a fluorescence microscope.ResultsSpectrophotometry (495 nm) showed that the loading rate was 98.98 ± 0.34, 99.02 ± 0.32, and 99.50 ± 0.11 % with 20-, 30-, and 60-s vibration, respectively. The eluted rate was statistically similar between vibration- and statically loaded (control) beads. The PBS solution hampered EH loading into the beads. Visually, the distribution of EH in conventionally and vibration-loaded DC beads was similar.DiscussionThe use of vibration and the removal of PBS solution when epirubicin hydrochloride was loaded into DC beads dramatically shortened the loading time of epirubicin hydrochloride into DC beads.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

RETRO RX

RETRO Rx is an R&D 100 Gold Award-winning suite of tools that provides a new class of analytics in the space between traditional epidemiological models and unanalyzed spreadsheets of data. Unlike traditional models, these tools provide analysts, scientists, practitioners, and decision makers a way to easily and effectively do sophisticated analyses using a simple user interface. AIDO guides users at the early stages of a disease outbreak by comparing the current parameters to historic outbreaks. RED Alert constructs a broad historical picture of disease incidence (recent outbreak included) to detect disease reemergence at its earliest stages, locally and globally. RETRO Rx compiles data and presents analysis in a clear, concise visual format to support disease mitigation and prevention planning. Both are available currently as web-based apps. A prototype of the RED Alert mobile app with enhanced functionality is available for beta testing and AIDO mobile app development is planned.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Measuring, Predicting and Visualizing Short-Term Change in Word Representation and Usage in VKontakte Social Network

Language in social media is extremely dynamic: new words emerge, trend and disappear, while the meaning of existing words can fluctuate over time. This work addresses several important tasks of visualizing and predicting short term text representation shift, i.e. the change in a word’s contextual semantics. We study the relationship between short-term concept drift and representation shift on a large social media corpus – VKontakte collected during the Russia-Ukraine crisis in 2014 – 2015. We visualize short-term representation shift for example keywords and build predictive models to forecast short-term shifts in meaning from previous meaning as well as from concept drift. We show that short-term representation shift can be accurately predicted up to several weeks in advance and that visualization provides insight into meaning change. Our approach can be used to explore and characterize specific aspects of the streaming corpus during crisis events and potentially improve other downstream classification tasks including real-time event forecasting in social media.

concept drift↗