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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Observational constraints on bending the wide-angle tailed radio galaxy 1919+479

A wide range of new observations of the wide-angle tailed radio galaxy 1919+479 and its environs are presented. Multifrequency and multiconfiguration VLA observations are described, ranging in resolution from 0.7 arcsec to 40 arcsec. Distributions of source structures at different scale sizes, spectral indices, and polarizations are presented. Wide-field photographic and CCD imaging data are presented along with a review of the measured galaxy redshifts in the field. A newly reprocessed Einstein IPC X-ray image of the cluster is shown, and the X-ray emission's relationship to the radio morphology is described. The radio, optical, and X-ray data are used to constrain the cD galaxy dynamics and models for bending the radio structure. In particular, the possible role of jet collisions with clouds in the intracluster medium is considered. The applicability of cloud collision models to wide-angle tails in general is considered.

Burns, J. O.↗
NASA NTRS1989

Reaction dynamics of H + O2 at 1.6 eV collision energy

The hot hydrogen atom reaction, H + O2 yields OH + O, has been studied at a center of mass collision energy of 1.6 eV. H atoms were generated by 266 nm photolysis of HI in a mixture of HI and O2 at 293 K. The OH product was probed by laser induced fluorescence and the nascent OH vibrational, rotational, and fine structure distributions were determined. The OH(v=0/OH(v=1) vibrational branching ratio was measured to be 1.72 + or - 0.09. The data suggest that the H + O2 reaction at this collision energy proceeds via two competing mechanisms: reaction involving a long-lived complex and direct reaction.

Bronikowski, Michael J.↗
NASA NTRS1989

Plate motions and deformations from geologic and geodetic data

The very long baseline interferometry (VLBI) measurements made in the western U.S. since 1979 provide discrete samples of the temporal and spatial deformation field. The interpretation of the VLBI derived rates of deformation requires an examination of geologic information and more densely sampled ground based geodetic data. Triangulation and trilateration data measured on two regional networks, one in the central Mojave Desert and one in the Coast Ranges east of the San Andreas fault, were processed. At the spatial scales spanned by these local geodetic networks, auxiliary geologic and geophysical data were utilized to examine the relation between measured incremental strain and the accommodation of strain seen in local geologic structures, strain release in earthquakes, and principal stress directions inferred from in situ measurements. VLBI data was also processed from stations distributed across the Pacific-North America plate boundary zone in the western U.S. The VLBI data were used to constrain the integrated rate of deformation across portions of the continental plate boundary in California and to provide a tectonic framework to interpret regional geodetic and geologic studies.

Jordan, Thomas H.↗
NASA NTRS1990

A technique for optimal temperature estimation for modeling sunrise/sunset thermal snap disturbance torque

A predictive temperature estimation technique which can be used to drive a model of the Sunrise/Sunset thermal 'snap' disturbance torque experienced by low Earth orbiting spacecraft is described. The twice per orbit impulsive disturbance torque is attributed to vehicle passage in and out of the Earth's shadow cone (umbra), during which large flexible appendages undergo rapidly changing thermal conditions. Flexible members, in particular solar arrays, experience rapid cooling during umbra entrance (Sunset) and rapid heating during exit (Sunrise). The thermal 'snap' phenomena has been observed during normal on-orbit operations of both the LANDSAT-4 satellite and the Communications Technology Satellite (CTS). Thermal 'snap' has also been predicted to be a dominant source of error for the TOPEX satellite. The fundamental equations used to model the Sunrise/Sunset thermal 'snap' disturbance torque for a typical solar array like structure will be described. For this derivation the array is assumed to be a thin, cantilevered beam. The time varying thermal gradient is shown to be the driving force behind predicting the thermal 'snap' disturbance torque and therefore motivates the need for accurate estimates of temperature. The development of a technique to optimally estimate appendage surface temperature is highlighted. The objective analysis method used is structured on the Gauss-Markov Theorem and provides an optimal temperature estimate at a prescribed location given data from a distributed thermal sensor network. The optimally estimated surface temperatures could then be used to compute the thermal gradient across the body. The estimation technique is demonstrated using a typical satellite solar array.

Zimbelman, D. F.↗
NASA NTRS1992

Lidar Investigation of Aerosol Pollution Distribution near a Coal Power Plant

Using aerosol lidars with high spatial and temporal resolution with the possibility of real-time data interpretation can solve a large number of ecological problems related to the aerosol-field distribution and variation and the structure of convective flows. Significantly less expensive specialized lidars are used in studying anthropogenic aerosols in the planetary boundary layer. Here, we present results of lidar measurements of the mass-concentration field around a coal-fired power plant with intensive local aerosol sources. We studied the pollution evolution as a function of the emission dynamics and the presence of retaining layers. The technique used incorporates complex analysis of three types of lidar mapping: horizontal map of the aerosol field, vertical cross-section map, and a series of profiles along a selected path. The lidar-sounding cycle was performed for the time of atmosphere's quasi-stationarity.

Mitsev, TS.↗
NASA NTRS1999

The ISO View of Star Forming Galaxies

ISO studies of normal galaxies in the local Universe have revealed basic new properties whose significant implications for the star formation process and cosmology are only starting to be understood. This review will touch on the general results of a statistical nature, and provide a quick summary of the profusion of exciting results on individual objects. In the mid-infrared, PHT-S has established that the spectra of star forming galaxies between 6 and-13microns are dominated by the Aromatic Features in Emission (AFE), and show little variation as a function of the heating intensity. The Carriers of the AFE (CAFE) are thus a universal component of dust with standard properties, and contribute between 10 and 25% of the total dust luminosity. In addition to AFE, the spectra show a low-level continuum detectable at wavelengths longer than 3.5microns whose origin is still under investigation. The mid-infrared colors formed as the ratio of flux densities in the 6.75micron and the 15micron bands of ISO-CAM remain essentially constant and near unity for quiescent and mildly active galaxies. As dust heating increases further, the 15micron flux increases steeply compared to 6.75microns, indicating that dust heated to 100K<T<200K becomes a significant component. Such hot dust is presumably located within or just outside HII regions. At the other end of the spectrum, photometry at 120-200microns using ISO-PHOT is starting to constrain the distribution of dust temperatures at the low end of the temperature scale. From LWS data, the far-infrared fine-structure lines of [CII] and [OI], which provide most of the cooling for warm atomic gas, show variations that have remained controversial in their interpretation. In particular, as the galaxy become more active in star formation, its [CII] flux weakens relative to total dust emission while the [OI] does not. This behavior has attracted much interest because it extrapolates to the most active galaxies, making them weaker in [CII] than previously expected. Several explanations for the effect have been advanced, and will be discussed in this review. Spectroscopy with SWS has measured molecular hydrogen in galaxies, providing a powerful handle on the warm molecular gas content. SWS and CAM-CVF studies targeting ionic fine-structure lines have demonstrated their value as diagnostics of the radiation field.

Helou, George↗
NASA NTRS2004

The Development of Two Science Investigator-led Processing Systems (SIPS) for NASA's Earth Observation System (EOS)

In 2001, NASA Goddard Space Flight Center's Laboratory for Terrestrial Physics started the construction of a science Investigator-led Processing System (SIPS) for processing data from the Ozone Monitoring Instrument (OMI) which will launch on the Aura platform in mid 2004. The Ozone Monitoring Instrument (OMI) is a contribution of the Netherlands Agency for Aerospace Programs (NIVR) in collaboration with the Finnish Meteorological Institute (FMI) to the Earth Observing System (EOS) Aura mission. It will continue the Total Ozone Monitoring System (TOMS) record for total ozone and other atmospheric parameters related to ozone chemistry and climate. OMI measurements will be highly synergistic with the other instruments on the EOS Aura platform. The LTP previously developed the Moderate Resolution Imaging Spectrometer (MODIS) Data Processing System (MODAPS), which has been in full operations since the launches of the Terra and Aqua spacecrafts in December, 1999 and May, 2002 respectively. During that time, it has continually evolved to better support the needs of the MODIS team. We now run multiple instances of the system managing faster than real time reprocessings of the data as well as continuing forward processing. The new OMI Data Processing System (OMIDAPS) was adapted from the MODAPS. It will ingest raw data from the satellite ground station and process it to produce calibrated, geolocated higher level data products. These data products will be transmitted to the Goddard Distributed Active Archive Center (GDAAC) instance of the Earth Observing System (EOS) Data and Information System (EOSDIS) for long term archive and distribution to the public. The OMIDAPS will also provide data distribution to the OMI Science Team for quality assessment, algorithm improvement, calibration, etc. We have taken advantage of lessons learned from the MODIS experience and software already developed for MODIS. We made some changes in the hardware system organization, database and software to adapt the system for OMI. We replaced the fundamental database system, Sybase, with an Open Source RDBMS called PostgreSQL, and based the entire OMIDAPS on a cluster of Linux based commodity computers rather than the large SGI servers that MODAPS uses. Rather than relying on a central I/O server host, the new system distributes its data archive among multiple server hosts in the cluster. OMI is also customizing the graphical user interfaces and reporting structure to more closely meet the needs of the OMI Science Team. Prior to 2003, simulated OMI data and the science algorithms were not ready for production testing. We initially constructed a prototype system and tested using a 25 year dataset of Total Ozone Mapping Spectrometer (TOMS) and Solar Backscatter Ultraviolet Instrument (SBUV) data. This prototype system provided a platform to support the adaptation of the algorithms for OMI, and provided reprocessing of the historical data aiding in its analysis. In a recent reanalysis of the TOMS data, the OMIDAPS processed 108,000 full orbits of data through 4 processing steps per orbit, producing about 800,000 files (400 GiB) of level 2 and greater data files. More recently we have installed two instances of the OMIDAPS for integration and testing of OM1 science processes as they get delivered from the Science Team. A Test instance of the OMIDAPS has also supported a series of "Interface Confidence Tests" (ICTs) and End-to-End Ground System tests to ensure the launch readiness of the system. This paper will discuss the high-level hardware, software, and database organization of the OMIDAPS and how it builds on the MODAPS heritage system. It will also provide an overview of the testing and implementation of the production OMIDAPS.

Tilmes, Curt↗
NASA NTRS2012

Newly Released TRMM Version 7 Products, Other Precipitation Datasets and Data Services at NASA GES DISC

The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) is home of global precipitation product archives, in particular, the Tropical Rainfall Measuring Mission (TRMM) products. TRMM is a joint U.S.-Japan satellite mission to monitor tropical and subtropical (40 S - 40 N) precipitation and to estimate its associated latent heating. The TRMM satellite provides the first detailed and comprehensive dataset on the four dimensional distribution of rainfall and latent heating over vastly undersampled tropical and subtropical oceans and continents. The TRMM satellite was launched on November 27, 1997. TRMM data products are archived at and distributed by GES DISC. The newly released TRMM Version 7 consists of several changes including new parameters, new products, meta data, data structures, etc. For example, hydrometeor profiles in 2A12 now have 28 layers (14 in V6). New parameters have been added to several popular Level-3 products, such as, 3B42, 3B43. Version 2.2 of the Global Precipitation Climatology Project (GPCP) dataset has been added to the TRMM Online Visualization and Analysis System (TOVAS; URL: http://disc2.nascom.nasa.gov/Giovanni/tovas/), allowing online analysis and visualization without downloading data and software. The GPCP dataset extends back to 1979. Version 3 of the Global Precipitation Climatology Centre (GPCC) monitoring product has been updated in TOVAS as well. The product provides global gauge-based monthly rainfall along with number of gauges per grid. The dataset begins in January 1986. To facilitate data and information access and support precipitation research and applications, we have developed a Precipitation Data and Information Services Center (PDISC; URL: http://disc.gsfc.nasa.gov/precipitation). In addition to TRMM, PDISC provides current and past observational precipitation data. Users can access precipitation data archives consisting of both remote sensing and in-situ observations. Users can use these data products to conduct a wide variety of activities, including case studies, model evaluation, uncertainty investigation, etc. To support Earth science applications, PDISC provides users near-real-time precipitation products over the Internet. At PDISC, users can access tools and software. Documentation, FAQ and assistance are also available. Other capabilities include: 1) Mirador (http://mirador.gsfc.nasa.gov/), a simplified interface for searching, browsing, and ordering Earth science data at NASA Goddard Earth Sciences Data and Information Services Center (GES DISC). Mirador is designed to be fast and easy to learn; 2)TOVAS; 3) NetCDF data download for the GIS community; 4) Data via OPeNDAP (http://disc.sci.gsfc.nasa.gov/services/opendap/). The OPeNDAP provides remote access to individual variables within datasets in a form usable by many tools, such as IDV, McIDAS-V, Panoply, Ferret and GrADS; 5) The Open Geospatial Consortium (OGC) Web Map Service (WMS) (http://disc.sci.gsfc.nasa.gov/services/wxs_ogc.shtml). The WMS is an interface that allows the use of data and enables clients to build customized maps with data coming from a different network.

Liu, Zhong↗
NASA NTRS2019

Improvements in the Uncertainty Model in the Goddard Institute for Space Studies Surface Temperature (GISTEMP) Analysis

We outline a new and improved uncertainty analysis for the Goddard Institute of Space Studies (GISS) Surface Temperature product version 4 (GISTEMP v4). Historical spatial variations in surface temperature anomalies are derived from historical weather station data and ocean data from ships, buoys and other sensors. Uncertainties arise from measurement uncertainty, changes in spatial coverage of the station record, and systematic biases due to technology shifts and land cover changes. Previously published uncertainty estimates for GISTEMP included only the effect of incomplete station coverage. Here, we update this term using currently available spatial distributions of source data, state‐of‐the‐art reanalyses and incorporate independently derived estimates for ocean data processing, station homogenization and other structural biases. The resulting 95% uncertainties are near 0.05° C in the global annual mean for the last 50 years, and increase going back further in time reaching 0.15° C in 1880. In addition, we quantify the benefits and inherent uncertainty due to the GISTEMP interpolation and averaging method. We use the total uncertainties to estimate the probability for each record year in the GISTEMP to actually be the true record year (to that date), and conclude with 86% likelihood that 2016 was indeed the hottest year of the instrumental period (so far).

Nathan J L Lenssen↗
DOE OSTI2022

Watershed zonation through hillslope clustering for tractably quantifying above- and below-ground watershed heterogeneity and functions

Abstract. In this study, we develop a watershed zonation approach for characterizing watershed organization and functions in a tractable manner by integrating multiple spatial data layers. We hypothesize that (1) a hillslope is an appropriate unit for capturing the watershed-scale heterogeneity of key bedrock-through-canopy properties and for quantifying the co-variability of these properties representing coupled ecohydrological and biogeochemical interactions, (2) remote sensing data layers and clustering methods can be used to identify watershed hillslope zones having the unique distributions of these properties relative to neighboring parcels, and (3) property suites associated with the identified zones can be used to understand zone-based functions, such as response to early snowmelt or drought and solute exports to the river. We demonstrate this concept using unsupervised clustering methods that synthesize airborne remote sensing data (lidar, hyperspectral, and electromagnetic surveys) along with satellite and streamflow data collected in the East River Watershed, Crested Butte, Colorado, USA. Results show that (1) we can define the scale of hillslopes at which the hillslope-averaged metrics can capture the majority of the overall variability in key properties (such as elevation, net potential annual radiation, and peak snow-water equivalent – SWE), (2) elevation and aspect are independent controls on plant and snow signatures, (3) near-surface bedrock electrical resistivity (top 20 m) and geological structures are significantly correlated with surface topography and plan species distribution, and (4) K-means, hierarchical clustering, and Gaussian mixture clustering methods generate similar zonation patterns across the watershed. Using independently collected data, we show that the identified zones provide information about zone-based watershed functions, including foresummer drought sensitivity and river nitrogen exports. The approach is expected to be applicable to other sites and generally useful for guiding the selection of hillslope-experiment locations and informing model parameterization.

58 GEOSCIENCES↗
NASA NTRS1998

Auroral Microphysics Rocket (AMICIST) and Reflight of the Phaze Sounding Rocket

This grant was originally awarded for the flight of the AMICIST sounding rocket. However, upon launch failure of the PHAZE rocket, additional resources were placed in this grant to cover the launch of the PHAZE II rocket. AMICIST was successfully launched from the Poker Flat Range on February 24, 1995, and the PHAZE II was successfully launched also from the Poker Flat Range on February 10, 1997. The major objective of the AMICIST flight was to investigate the bursts of transverse ion acceleration occurring during aurora, commonly known as Lower Hybrid Solitary Structures, with the flight of two scientific payloads to unravel space from time effects. The data clearly showed that the structures of ion acceleration were a spatial phenomena having a scale size transverse to the local magnetic field of about 100 m. On the other hand, structures in the auroral electrons were generally observed on this flight to be temporal features that occurred at the same time at the two payloads separated by a few kilometers. The primary objective of the PHAZE rocket flight was to further study the temporal features of auroral electron precipitation having many electron detectors, some fixed in energy, that could study the distribution function of the auroral electrons on time scales of a fraction of a millisecond. A important paper on this topic has just been submitted for publication which uses the PHAZE data to show that the potential structure (electric field parallel to the magnetic field) that accelerates the auroral electrons within one Earth radius of the ground, is not static, but rather fluctuates with frequencies close to the local proton and hydrogen gyrofrequencies. The fluctuation appears to be an actual turning on and off of the electric field at these frequencies. When the potential is turned off, ambient electrons can enter the region and be accelerated along B when the potential is on creating field- aligned bursts which manifest themselves as flickering aurora seen from the ground. The on/off model can explain many of the dynamic features of the aurora which have been unexplained since man first looked up at the visual display. Much needs to be done yet to understand how ions couple into this process.

Arnoldy Roger L.↗
NASA NTRS1987

Synchrotron emission and gamma-ray bursts

The parameter space within which synchrotron emission models for gamma-ray burst spectra are valid is evaluated in the cases of thermal and power-law particle distributions. The spectra emitted by noncooling and cooling thermal and power-law particle distributions are modeled numerically over relativistic and nonrelativistic regimes. The structure of the radiation is defined near the fundamental and the continuum up to the 1000th harmonic. Comparisons are made with burst event data collected during the Apollo 16, Venera, SMM, Pioneer Venus Orbiter and Hackucho missions. A two-component synchrotron model is proposed for gamma-ray burst events. The electron-positron distribution is projected to have a thermal component and a nonthermal power-law tail.

Brainerd, J. J.↗
NASA NTRS2001

Scalar Measurements and Analysis of Helium Jets in Earth Gravity and Microgravity using Rainbow Schlieren Deflectometry

Recent experiments have shown that low-density gas jets injected into a high-density gas undergo an instability mode leading to highly periodic oscillations in the flow field. The transition from laminar to turbulent flow in these jets is abrupt, without a gradual change in scales. Although this type of instability at high Richardson numbers has been attributed to buoyancy, direct physical evidence was not acquired through experiments. In this study, several experiments were conducted in Earth gravity and microgravity to acquire qualitative data on near field flow structure of helium jets injected into air. Microgravity conditions were simulated in the 2.2-second drop tower at NASA Glenn Research Center. The operating parameters of this study included the tube inside diameter, the jet Reynolds number, and the jet Richardson number. Tubes with inside diameters of 19.05 mm and 31.75 mm were used in the experiments conducted in the drop tower. The jet flow was analyzed using quantitative rainbow schlieren deflectometry, a non-intrusive line of sight measurement technique for the whole field. The flow structure was characterized by distributions of angular deflection and the resulting helium mole fraction obtained from color schlieren images taken at 60 Hz. Three sets of experimental data with respect to three schlieren fields of view were acquired for each tube. Results show that the jet in microgravity was up to 70 percent wider than that in Earth gravity. The global jet flow oscillations observed in Earth gravity were absent in microgravity, providing direct experimental evidence that the flow instability in the low-density jet was buoyancy-induced. This study provides quantitative details of temporal flow evolution as the experiments undergo change in gravity in the drop tower.

Yep, Tze Wing↗
NASA NTRS2020

Texas Spectroscopic Search for Lyα Emission at the End of Reionization. III. The Lyα Equivalent-width Distribution and Ionized Structures at z > 7

Lyα emission from galaxies can be utilized to characterize the ionization state in the intergalactic medium (IGM). We report our search for Lyα emission at z > 7 using a comprehensive Keck/MOSFIRE near-infrared spectroscopic data set, as part of the Texas Spectroscopic Search for Lyα Emission at the End of Reionization Survey. We analyze data from 10 nights of MOSFIRE observations which together target 72 high-z candidate galaxies in the GOODS-N field, all with deep exposure times of 4.5–19 hr. Utilizing an improved automated emission-line search, we report 10 Lyα emission lines detected (>4σ) at z > 7, significantly increasing the spectroscopically confirmed sample. Our sample includes large equivalent-width (EW) Lyα emitters (>50 Å), and additional tentative Lyα emission lines detected at 3σ–4σ from five additional galaxies. We constrain the Lyα EW distribution at z ~ 7.6, finding a significant drop from z ≲ 6, suggesting an increasing fraction of neutral hydrogen (H I) in the IGM in this epoch. We estimate the Lyα transmission through the IGM (=EW(z)~7.6/EW(z~2–6)) and infer an IGM H I fraction (X(HI)) of 49 (+19,-19)% at z ~ 7.6, which is lower in modest tension (>1σ) with recent measurements at z ~ 7.6. The spatial distribution of the detected Lyα emitters implies the presence of a potential highly ionized region at z ~ 7.55, which hosts four Lyα emitters within a ∼40 cMpc spatial separation. The prominence of this ionized region in our data set could explain our lower inferred value of X(HI), though our analysis is also sensitive to the chosen reference Lyα EW distribution values and reionization models.

Intae Jung↗
DOE OSTI2020

Let’s get our hands dirty: a comprehensive evaluation of DAQDB, key-value store for petascale hot storage

Data acquisition systems are a key component for successful data taking in any experiment. The DAQ is a complex distributed computing system and coordinates all operations, from the data selection stage of interesting events to storage elements. For the High Luminosity upgrade of the Large Hadron Collider, the experiments at CERN need to meet challenging requirements to record data with a much higher occupancy in the detectors. The DAQ system will receive and deliver data with a significantly increased trigger rate, one million events per second, and capacity, terabytes of data per second. An effective way to meet these requirements is to decouple real-time data acquisition from event selection. Data fragments can be temporarily stored in a large distributed key-value store. Fragments belonging to the same event can be then queried on demand, by the data selection processes. Implementing such a model relies on a proper combination of emerging technologies, such as persistent memory, NVMe SSDs, scalable networking, and data structures, as well as high performance, scalable software. In this paper, we present DAQDB (Data Acquisition Database) — an open source implementation of this design that was presented earlier, with an extensive evaluation of this approach, from the single node to the distributed performance. Furthermore, we complement our study with a description of the challenges faced and the lessons learned while integrating DAQDB with the existing software framework of the ATLAS experiment.

Abed Abud, Adam↗
NASA NTRS1994

On the vortical-flow-prediction capability of an unstructured-grid Euler solver

The results from a concentrated computational effort are presented with the primary objective being directed at evaluating the vortical-flow-prediction capability of an unstructured-grid Euler solver. Both viscous and inviscid solutions, obtained from an established structured-grid method, along with experimental wind-tunnel data are used as benchmark measures to assess the validity of the unstructured-grid Euler results. Viscous effects on vortical flows are first identified by comparing the viscous and inviscid solutions obtained from the structured-grid method. Computational data analysis is then presented which reveals excellent correlations between the inviscid structured and unstructured-grid results in terms of off-surface flow structures, surface pressure distribution, and the predicted longitudinal aerodynamic characteristics. The sensitivity of the unstructured-grid inviscid solutions to grid refinement is also discussed along with an analysis of the convergence and performance characteristics for each method.

Unstructured grid↗
NASA NTRS1994

On the Vortical-Flow Prediction Capability of an Unstructured-Grid Euler Solver

The results from a concentrated computational effort are presented with the primary objective being directed at evaluating the vortical-flow-prediction capability of an unstructured-grid Euler solver. Both viscous and inviscid solutions, obtained from an established structured-grid method, along with an experimental wind-tunnel data are used as bench-mark measures to assess the validity of the unstructured-grid Euler results. Viscous effects on vortical flows are first identified by comparing the viscous and inviscid solutions obtained form the structured-grid method. Computational data analysis are then presented which reveal excellent correlations between the inviscid structured and unstructured-grid results in terms of off-surface flow structures, surface pressure distribution and the predicted longitudinal aerodynamic characteristics. The sensitivity of the unstructured-grid inviscid solutions to grid refinement is also discussed along with an analysis of the convergence and performance characteristics for each method.

Unstructured grid↗
DOE OSTI2020

Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. Here, the two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗