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At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2016

Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

A Code-Agnostic Driver Application for Coupled Neutronics and Thermal-Hydraulic Simulations

While the literature has numerous examples of Monte Carlo and computational fluid dynamics (CFD) coupling, most are hard-wired codes intended primarily for research rather than as standalone, general-purpose applications. In this work, we describe an open source application, ENRICO, that enables coupled neutronic and thermal-hydraulic simulations between multiple codes that can be chosen at runtime (as opposed to a coupling between two specific codes). The application has been designed such that the control flow logic, domain mapping, nonlinear fixed-point iteration, solution transfers, and convergence checks are all agnostic to the underlying physics solvers used. Special emphasis has also been placed on enabling efficient execution on distributed-memory computing environments. The transfer of solution fields between solvers is performed in memory rather than through filesystem I/O. Additionally, solvers can be configured to run on overlapping or disjoint sets of processes. To date, coupling with the OpenMC and Shift Monte Carlo codes, the Nek5000 CFD code, and a simplified heat diffusion and subchannel solver has been implemented in ENRICO. We present results for coupled simulations of a single light-water reactor fuel assembly based on the NuScale reactor using various combinations of the physics solvers. For this problem, the coupled simulations are shown to converge in about four Picard iterations. A comparison of the heat source and temperature distributions computed by ENRICO using OpenMC coupled with Nek5000 and Shift coupled with Nek5000 illustrates remarkable agreement between the codes.

42 ENGINEERING↗

DOE OSTI2016

Multifrequency spectrum analysis using fully digital G Mode-Kelvin probe force microscopy

Since its inception over two decades ago, Kelvin probe force microscopy (KPFM) has become the standard technique for characterizing electrostatic, electrochemical and electronic properties at the nanoscale. In this work, we present a purely digital, software-based approach to KPFM utilizing big data acquisition and analysis methods. General Mode (G-Mode) KPFM, works by capturing the entire photodetector data stream, typically at the sampling rate limit, followed by subsequent de-noising, analysis and compression of the cantilever response. We demonstrate that the G-Mode approach allows simultaneous multi-harmonic detection, combined with on-the-fly transfer function correction required for quantitative CPD mapping. The KPFM approach outlined in this work significantly simplifies the technique by avoiding cumbersome instrumentation optimization steps (i.e. lock in parameters, feedback gains etc.), while also retaining the flexibility to be implemented on any atomic force microscopy platform. We demonstrate the added advantages of G-Mode KPFM by allowing simultaneous mapping of CPD and capacitance gradient (C') channels as well as increased flexibility in data exploration across frequency, time, space, and noise domains. As a result, G-Mode KPFM is particularly suitable for characterizing voltage sensitive materials or for operation in conductive electrolytes, and will be useful for probing electrodynamics in photovoltaics, liquids and ionic conductors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

2D end-to-end modelling of kilonovae from binary neutron star merger remnants

We investigate the kilonova emission resulting from outflows produced in a 3D general-relativistic magnetohydrodynamic (GRMHD) simulation of a hypermassive neutron star (HMNS) remnant. We map the outflows into the flash hydrodynamics code to model their expansion in axisymmetry, and study the effects of employing different r-process heating rates. Except for the highest heating rate prescription, we find no significant differences with respect to overall ejecta dynamics and morphology compared to the simulation without heating. Once homologous expansion is attained, typically after ~2s for these ejecta, we map the outflows to the sedona radiative transfer code and compute the spectral evolution of the kilonova and broad-band light curves in various Legacy Survey of Space and Time (LSST) bands. The kilonova properties depend on the remnant lifetime, with peak luminosities and peak time-scales increasing for longer lived remnants that produce more massive ejecta. For all models, there is a strong dependence of both the bolometric and broad-band light curves on the viewing angle. While the short-lived (12 ms) remnant produces higher luminosities when viewed from angles closer to the pole, longer lived remnants (240 ms and 2.5 s) are more luminous when viewed from angles closer to the equator. Our results highlight the importance of self-consistent, long-term modelling of merger ejecta, and taking viewing-angle dependence into account when interpreting observed kilonova light curves. We find that magnetized outflows from an HMNS – if it survives long enough – could explain blue kilonovae, such as the blue emission seen in AT2017gfo.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Improved Microseismicity Detection During Newberry EGS Stimulations

Effective enhanced geothermal systems (EGS) require optimal fracture networks for efficient heat transfer between hot rock and fluid. Microseismic mapping is a key tool used to infer the subsurface fracture geometry. Traditional earthquake detection and location techniques are often employed to identify microearthquakes in geothermal regions. However, most commonly used algorithms may miss events if the seismic signal of an earthquake is small relative to the background noise level or if a microearthquake occurs within the coda of a larger event. Consequently, we have developed a set of algorithms that provide improved microearthquake detection. Our objective is to investigate the microseismicity at the DOE Newberry EGS site to better image the active regions of the underground fracture network during and immediately after the EGS stimulation. Detection of more microearthquakes during EGS stimulations will allow for better seismic delineation of the active regions of the underground fracture system. This improved knowledge of the reservoir network will improve our understanding of subsurface conditions, and allow improvement of the stimulation strategy that will optimize heat extraction and maximize economic return.

15 GEOTHERMAL ENERGY↗

DOE OSTI2013

Improved Microseismicity Detection During Newberry EGS Stimulations

15 GEOTHERMAL ENERGY↗

DOE OSTI2020

Global ocean dimethyl sulfide climatology estimated from observations and an artificial neural network

Marine dimethyl sulfide (DMS) is important to climate due to the ability of DMS to alter Earth's radiation budget. Knowledge of the global-scale distribution, seasonal variability, and sea-to-air flux of DMS is needed in order to improve understanding of atmospheric sulfur, aerosol/cloud dynamics, and albedo. Here we examine the use of an artificial neural network (ANN) to extrapolate available DMS measurements to the global ocean and produce a global climatology with monthly temporal resolution. A global database of 82 996 ship-based DMS measurements in surface waters was used along with a suite of environmental parameters consisting of latitude–longitude coordinates, time of day, time of year, solar radiation, mixed layer depth, sea surface temperature, salinity, nitrate, phosphate, and silicate. Linear regressions of DMS against the environmental parameters show that on a global-scale mixed layer depth and solar radiation are the strongest predictors of DMS. These parameters capture ~9 % and ~7 % of the raw DMS data variance, respectively. Multilinear regression can capture more of the raw data variance (~39 %) but strongly underestimates DMS in high-concentration regions. In contrast, the artificial neural network captures ~66 % of the raw data variance in our database. Like prior climatologies our results show a strong seasonal cycle in surface ocean DMS with the highest concentrations and sea-to-air fluxes in the high-latitude summertime oceans. We estimate a lower global sea-to-air DMS flux (20.12±0.43 Tg S yr –1 ) than the prior estimate based on a map interpolation method when the same gas transfer velocity parameterization is used. Our sensitivity test results show that DMS concentration does not change unidirectionally with each of the environmental parameters, which emphasizes the interactions among these parameters. The ANN model suggests that the flux of DMS from the ocean to the atmosphere will increase with global warming. Given that larger DMS fluxes induce greater cloud albedo, this corresponds to a negative climate feedback.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1981

Computer implemented land cover classification using LANDSAT MSS digital data: A cooperative research project between the National Park Service and NASA. 3: Vegetation and other land cover analysis of Shenandoah National Park

Four LANDSAT frames, each corresponding to one of the four seasons were spectrally classified and processed using NASA-developed computer programs. One data set was selected or two or more data sets were marged to improve surface cover classifications. Selected areas representing each spectral class were chosen and transferred to USGS 1:62,500 topographic maps for field use. Ground truth data were gathered to verify the accuracy of the classifications. Acreages were computed for each of the land cover types. The application of elevational data to seasonal LANDSAT frames resulted in the separation of high elevation meadows (both with and without recently emergent perennial vegetation) as well as areas in oak forests which have an evergreen understory as opposed to other areas which do not.

Cibula, W. G.↗

NASA NTRS1991

Pellet bed reactor for nuclear propelled vehicles: Part 2: Missions and vehicle integration trades

Mission and vehicle integration tradeoffs involving the use of the pellet bed reactor (PBR) for nuclear powered vehicles is discussed, with much of the information being given in viewgraph form. Information is given on propellant tank geometries, shield weight requirements for conventional tank configurations, effective specific impulse, radiation mapping, radiation dose rate after shutdown, space transfer vehicle design data, a Mars mission summary, sample pellet bed nuclear orbit transfer vehicle mass breakdown, and payload fraction vs. velocity increment.

Haloulakos, V. E.↗

NASA NTRS1992

Studies of shock/shock interaction on smooth and transpiration-cooled hemispherical nosetips in hypersonic flow

A program of experimental research and analysis was conducted to examine the heat transfer and pressure distributions in regions of shock/shock interaction over smooth and transpiration-cooled hemispherical noseshapes. The objective of this investigation was to determine whether the large heat transfer generated in regions of shock/shock interaction can be reduced by transpiration cooling. The experimental program was conducted at Mach numbers of 12 to 16 in the Calspan 48-Inch Shock Tunnel. Type 3 and type 4 interaction regions were generated for a range of freestream unit Reynolds numbers to provide shear layer Reynolds numbers from 10 exp 4 to 10 exp 6 to enable laminar and turbulent interaction regions to be studied. Shock/shock interactions were investigated on a smooth hemispherical nosetip and a similar transpiration-cooled nosetip, with the latter configuration being examined for a range of surface blowing rates up to one-third of the freestream mass flux. While the heat transfer measurements on the smooth hemisphere without shock/shock interaction were in good agreement with Fay-Riddell predictions, those on the transpiration-cooled nosetip indicated that its intrinsic roughness caused heating-enhancement factors of over 1.5. In the shock/shock interaction studies on the smooth nosetip, detailed heat transfer and pressure measurements were obtained to map the variation of the distributions with shock-impingement position for a range of type 3 and type 4 interactions. Such sets of measurements were obtained for a range of unit Reynolds numbers and Mach numbers to obtain both laminar and turbulent interactions. The measurements indicated that shear layer transition has a significant influence on the heating rates for the type 4 interaction as well as the anticipated large effects on type 3 interaction heating. In the absence of blowing, the peak heating in the type 3 and type 4 interaction regions, over the transpiration-cooled model, did not appear to be influenced by the model's rough surface characteristics. The studies of the effects of the transpiration cooling on type 3 and type 4 shock/shock interaction regions demonstrated that large surface blowing rates had significant effect on the structure of the flowfield, enlarging the shock layer and moving the region of peak-heating interaction around the body.

Holden, Michael S.↗

NASA NTRS1992

A land-surface testbed for EOSDIS

We propose to develop an on-line data distribution and interactive display system for the collection, archival, distribution and analysis of operational weather satellite data for applications in land surface studies. A 1,000 sq km scene of the western U.S. (centered on the Colorado Rockies) will be extracted from Advanced Very High Resolution Radiometer (AVHRR) imagery collected from morning and afternoon passes of the NOAA polar-orbiters at the direct readout stations operated by CU/CCAR. All five channels of these AVHRR data will be navigated and map registered at CU/CCAR and then be transferred to NCAR for storage in an on-line data system. Software will also be available at NCAR to process and navigate the raw AVHRR data as needed. A display workstation software, based on a Macintosh II computer, will be developed that will display and further process the AVHRR data for studies of vegetation monitoring and snowpack assessment. Various options of presently used techniques for both vegetation and snowpack monitoring will be implemented in the workstation software to provide the individual investigator with the freedom to interact with the satellite image data. The display software will be freely distributed online to interested investigators and the AVHRR data will be made available on-line to anyone interested. In addition, potential users will be sought out and connected to the on-line data archive. This experiment with an active on-line archive and interactive analysis systems will provide experience with a small scale EOSDIS.

Emery, William↗

NASA NTRS1993

A land-surface testbed for EOSDIS

We propose to develop an on-line data distribution and interactive display system for the collection, archival, distribution and analysis of operational weather satellite data for applications in land surface studies. A 1,000 square km scene of the western U.S. (centered on the Colorado Rockies) will be extracted from Advanced Very High Resolution Radiometer (AVHRR) imagery collected from morning and afternoon passes of the NOAA polar-orbiters at the direct readout stations operated by CU/CCAR. All five channels of these AVHRR data will be navigated and map registered at CU/CCAR and then be transferred to NCAR for storage in an on-line data system. Software will also be available at NCAR to process and navigate the raw AVHRR data as needed. A display workstation software, based on a Macintosh II computer, will be developed that will display and further process the AVHRR data for studies of vegetation monitoring and snowpack assessment. Various options of presently used techniques for both vegetation and snowpack monitoring will be implemented in the workstation software to provide the individual investigator with the freedom to interact with the satellite image data. The display software will be freely distrributed online to interested investigators, and the AVHRR data will be made available on-line to anyone interested. In addition, potential users will be sought out and connected to the on-line data archive. This experiment with an active on-line archive and interactive analysis systems will provide experience with a small scale EOSDIS.

Emery, William↗

NASA NTRSDate not supplied

First Optical Constants from 0.4 to 1.6 µm of Titan Aerosol Analogs Produced in the NASA Ames COSmIC Facility and Their Use in a New Analysis of Cassini VIMS Observations

We have determined the real and imaginary refractive indices (n and k, respectively), from the visible to the near infrared (0.4 to 1.6 μm), of five laboratory-generated organic refractory materials produced from gas-phase chemistry with the NASA Ames COSmIC facility. The solid samples were produced using a plasma discharge in the stream of a 200-K supersonic jet-cooled expansion of different gas mixtures to study the impact of the molecular precursors on the solid sample optical properties. Three samples were produced from N2:CH4 (95:5) gas mixtures using three different high voltages (700V, 800V and 1000V) to vary the energy in the plasma discharge. One sample was produced from a N2:CH4:C2H2 (94:5:5:0.5) gas mixture, with a high voltage of 1000 V. The fifth sample was produced in an Ar:CH4 (95:5) gas mixture with a high voltage of 1000 V to produce a nitrogen-free hydrocarbon sample. The optical constants, n and k, of these five samples were determined using spectral reflectance measurements. They appear to be positively correlated with the nitrogen content in the solid sample, i.e., a sample with larger nitrogen content exhibits higher n and k values. We have used these refractive indices as input parameters in a radiative transfer model to analyze Cassini Visible Infrared Mapping Spectrometer (VIMS) observations of Titan’s atmosphere. The results show that using the tholin samples with higher n and k values (higher nitrogen content) provides a better fit to the observational data than using the samples with lower n and k values (lower nitrogen content). The Titan tholins with higher nitrogen content therefore appear to be more representative of the Titan aerosols observed by VIMS.

Titan Aerosol Analogs↗

DOE OSTI2019

Scaling Functional Traits From Leaves to Canopies

In this chapter, we begin by exploring the relationship between plant functional traits and functional diversity and how this relates to the characterization and monitoring of global plant biodiversity. We then discuss the connection between leaf functional traits and their resulting optical properties (i.e. reflectance, transmittance, andabsorption) and how this related to remote sensing (RS) of functional diversity. Building on this, we briefly discuss the history of RS of functional traits using spectroscopy and imaging spectroscopy data. We include a discussion of the key considerations with the use of imaging spectroscopy data for scaling and mapping plant functional traits across diverse landscapes. From here we provide a review of the general methods for scaling and mapping functional traits, including empirical and radiative transfer model (RTM) approaches. We complete the chapter with a discussion of other key considerations, such as field sampling protocols, as well as current caveats and future opportunities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

IS THE DUST CLOUD AROUND LAMBDA ORIONIS A RING OR A SHELL, OR BOTH?

The dust cloud around λ Orionis is observed to be circularly symmetric with a large angular extent (≈8°). However, whether the three-dimensional (3D) structure of the cloud is shell- or ring-like has not yet been fully resolved. We study the 3D structure using a new approach that combines a 3D Monte Carlo radiative transfer model for ultraviolet (UV) scattered light and an inverse Abel transform, which gives a detailed 3D radial density profile from a two-dimensional column density map of a spherically symmetric cloud. By comparing the radiative transfer models for a spherical shell cloud and that for a ring cloud, we find that only the shell model can reproduce the radial profile of the scattered UV light, observed using the S2/68 UV observation, suggesting a dust shell structure. However, the inverse Abel transform applied to the column density data from the Pan-STARRS1 dust reddening map results in negative values at a certain radius range of the density profile, indicating the existence of additional, non-spherical clouds near the nebular boundary. The additional cloud component is assumed to be of toroidal ring shape; we subtracted from the column density to obtain a positive, radial density profile using the inverse Abel transform. The resulting density structure, composed of a toroidal ring and a spherical shell, is also found to give a good fit to the UV scattered light profile. We therefore conclude that the cloud around λ Ori is composed of both ring and shell structures.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Distributed Temperature Sensing within a 19-pin Wire-Wrapped Fuel Bundle Model

It has always been difficult to measure local temperature and flow velocity within fuel bundle geometries because of their complex and compact layouts. High-resolution mapping of the flow field is especially challenging. High-resolution data is typically obtained using optical instruments but optical access to the interior regions of a bundle is severely limited. Velocity fields within fuel bundle models have been mapped with particle image velocimetry (PIV), an optical technique that employs lasers and cameras. Optical access to the bundle interior is obtained using transparent materials and matching the refractive index of the physical structures with that of the fluid. Testing is necessarily isothermal because refractive indices vary with temperature. However, the ultimate aim of such studies is understanding fluid dynamics and heat transfer within real reactors and so flow field mapping under nonisothermal conditions is of particular interest. Temperature fields can be mapped at high-resolution using laser-induced fluorescence (LIF). However, as an optical technique it is unsuitable for nonisothermal liquid flows. This is due to the same sort of optical distortion that restricts PIV. It is also unsuitable for opaque fluids and setups with restricted optical access. Fiber optic distributed temperature sensing (DTS) offers a high-resolution alternative that does not rely upon imaging. A single sensor can map temperature fields at resolutions far exceeding that achievable with conventional sensors such as thermocouples. Though fiber optic sensors cannot match the spatial resolution and bandwidth of LIF, they are suitable for nonisothermal and opaque flows. And though fibers are physical probes that perturb the flow, they can be strung across complex geometries to provide data in regions lacking the optical access necessary for techniques like LIF. Distributed temperature sensing has the potential to provide fuel bundle temperature data of a type that cannot be obtained with optical methods or conventional sensors. This paper reports on preliminary results of efforts to use fiber optic distributed temperature sensors in a fuel bundle model. We are conducting a feasibility study exploring implementation issues such as strain control in the mounting configuration and signal noise associated with flow-induced vibration. We describe here the setup and present preliminary data from our first phase testing with stagnant flow. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS2002

Problems in Assessment of the UV Penetration into Natural Waters from Space-based Measurements

Satellite instruments currently provide global maps of surface UV (ultraviolet) irradiance by combining backscattered radiance data with radiative transfer models. The models are often limited by uncertainties in physical input parameters of the atmosphere and surface. Global mapping of the underwater UV irradiance creates further challenges for the models. The uncertainties in physical input parameters become more serious because of the presence of absorbing and scattering quantities caused by biological processes within the oceans. In this paper we summarize the problems encountered in the assessment of the underwater UV irradiance from space-based measurements, and propose approaches to resolve the problems. We have developed a radiative transfer scheme for computation of the UV irradiance in the atmosphere-ocean system. The scheme makes use of input parameters derived from satellite instruments such as TOMS (Total Ozone Mapping Spectrometer) and SeaWiFS (Sea-viewing Wide Field-of-view Sensor). The major problem in assessment of the surface UV irradiance is to accurately quantify the effects of clouds. Unlike the standard TOMS UV algorithm, we use the cloud fraction products available from SeaWiFS and MODIS (Moderate Resolution Imaging Spectrometer) to calculate instantaneous surface flux at the ocean surface. Daily UV doses can be calculated by assuming a model of constant cloudiness throughout the day. Both SeaWiFS and MODIS provide some estimates of seawater optical properties in the visible. To calculate the underwater UV flux the seawater optical properties must be extrapolated down to shorter wavelengths. Currently, the problem of accurate extrapolation of visible data down to the UV spectral range is not solved completely, and there are few available measurements. The major difficulty is insufficient correlation between photosynthetic and photoprotective pigments of phytoplankton absorbing in the visible and UV respectively. We propose to empirically parameterize seawater absorption in the UV on a basis of available data sets of bio-optical measurements from a variety of ocean waters. Another problem is the lack of reliable data on pure seawater absorption in the UV. Laboratory measurements of the UV absorption of both pure water and pure seawater are required.

Vasilkov, Alexander P.↗

DOE OSTI2018

Automatic Halo Management for the Uintah GPU-Heterogeneous Asynchronous Many-Task Runtime

The Uintah computational framework is used for the parallel solution of partial differential equations on adaptive mesh refinement grids using modern supercomputers. Uintah is structured with an application layer and a separate runtime system. Uintah is based on a distributed directed acyclic graph of computational tasks, with a task scheduler that efficiently schedules and executes these tasks on both CPU cores and on-node accelerators. The runtime system identifies task dependencies, creates a task graph prior to the execution of these tasks, automatically generates MPI message tags, and automatically performs halo transfers for simulation variables. Automating halo transfers in a heterogeneous environment poses significant challenges when tasks compute within a few milliseconds, as runtime overhead affects wall time execution, or when simulation variables require large halos spanning most or all of the computational domain, as task dependencies become expensive to process. These challenges are magnified at production scale when application developers require each compute node perform thousands of different halo transfers among thousands simulation variables. The principal contribution of this work is to (1) identify and address inefficiencies that arise when mapping tasks onto the GPU in the presence of automated halo transfers, (2) implement new schemes to reduce runtime system overhead, (3) minimize application developer involvement with the runtime, and (4) show overhead reduction results from these improvements.

Concurrency↗