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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

VisIO: enabling interactive visualization of ultra-scale, time-series data via high-bandwidth distributed I/O systems

Petascale simulations compute at resolutions ranging into billions of cells and write terabytes of data for visualization and analysis. Interactive visuaUzation of this time series is a desired step before starting a new run. The I/O subsystem and associated network often are a significant impediment to interactive visualization of time-varying data; as they are not configured or provisioned to provide necessary I/O read rates. In this paper, we propose a new I/O library for visualization applications: VisIO. Visualization applications commonly use N-to-N reads within their parallel enabled readers which provides an incentive for a shared-nothing approach to I/O, similar to other data-intensive approaches such as Hadoop. However, unlike other data-intensive applications, visualization requires: (1) interactive performance for large data volumes, (2) compatibility with MPI and POSIX file system semantics for compatibility with existing infrastructure, and (3) use of existing file formats and their stipulated data partitioning rules. VisIO, provides a mechanism for using a non-POSIX distributed file system to provide linear scaling of 110 bandwidth. In addition, we introduce a novel scheduling algorithm that helps to co-locate visualization processes on nodes with the requested data. Testing using VisIO integrated into Para View was conducted using the Hadoop Distributed File System (HDFS) on TACC's Longhorn cluster. A representative dataset, VPIC, across 128 nodes showed a 64.4% read performance improvement compared to the provided Lustre installation. Also tested, was a dataset representing a global ocean salinity simulation that showed a 51.4% improvement in read performance over Lustre when using our VisIO system. VisIO, provides powerful high-performance I/O services to visualization applications, allowing for interactive performance with ultra-scale, time-series data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

A Bivariate Mixed Distribution with a Heavy-tailed Component and its Application to Single-site Daily Rainfall Simulation

This paper presents an improved brivariate mixed distribution, which is capable of modeling the dependence of daily rainfall from two distinct sources (e.g., rainfall from two stations, two consecutive days, or two instruments such as satellite and rain gauge). The distribution couples an existing framework for building a bivariate mixed distribution, the theory of copulae and a hybrid marginal distribution. Contributions of the improved distribution are twofold. One is the appropriate selection of the bivariate dependence structure from a wider admissible choice (10 candidate copula families). The other is the introduction of a marginal distribution capable of better representing low to moderate values as well as extremes of daily rainfall. Among several applications of the improved distribution, particularly presented here is its utility for single-site daily rainfall simulation. Rather than simulating rainfall occurrences and amounts separately, the developed generator unifies the two processes by generalizing daily rainfall as a Markov process with autocorrelation described by the improved bivariate mixed distribution. The generator is first tested on a sample station in Texas. Results reveal that the simulated and observed sequences are in good agreement with respect to essential characteristics. Then, extensive simulation experiments are carried out to compare the developed generator with three other alternative models: the conventional two-state Markov chain generator, the transition probability matrix model and the semi-parametric Markov chain model with kernel density estimation for rainfall amounts. Analyses establish that overall the developed generator is capable of reproducing characteristics of historical extreme rainfall events and is apt at extrapolating rare values beyond the upper range of available observed data. Moreover, it automatically captures the persistence of rainfall amounts on consecutive wet days in a relatively natural and easy way. Another interesting observation is that the recognized ‘overdispersion’ problem in daily rainfall simulation ascribes more to the loss of rainfall extremes than the under-representation of first-order persistence. The developed generator appears to be a sound option for daily rainfall simulation, especially in particular hydrologic planning situations when rare rainfall events are of great importance.

Singh, Vijay P.↗
DOE OSTI2020

Non-Gaussian distribution of displacements for Lennard-Jones particles in equilibrium

Most mesoscale simulation methods assume Gaussian distributions of velocity-like quantities. These quantities are not true velocities, however, but rather time-averaged velocities or displacements of particles. Here, we show that there is a large range of coarse-graining scales where the assumption of a Gaussian distribution of these displacements fails, and a more complex distribution is required to adequately express these distribution functions of displacements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data

The structure and transformation of hydrous amorphous calcium carbonate (ACC) are key to understanding biomineralization pathways and their relationship with the properties of the resulting material. Quantitative interpretation of scattering experiments aimed at elucidating the structure of ACC is challenging, due to the amorphous nature of this material, and, therefore, requires models for the structure and the scattering physics. Here, we generate physically realistic ensembles of hydrated ACC structures and their vibrational disorder from ab initio molecular dynamics (AIMD) simulations with an emphasis on enabling the consistent interpretation of the finer details of three complementary structural probes: neutron and x-ray pair distribution experiments and x-ray absorption spectroscopy (XAS). In each case, we simulate the signal directly in reciprocal space and then manipulate it into the real-space pair distribution function (PDF) or spectrum using the same procedures for the experimental and theoretical data. Good agreement with experiment was obtained across the three techniques with the simulations accounting well for all features in the spectra. Remaining small discrepancies pointed to differences between real samples and the idealized simulated systems such as deviations from the nominal CaCO3·nH2O stoichiometry. Additionally, the simulations offered a more accurate description of the local coordination environment of calcium than previous shell-by-shell fits to spectra of synthetic ACC and classical molecular dynamics simulations. This work demonstrates that AIMD is a powerful approach for extracting detailed structural information from neutron PDF, x-ray PDF, and XAS of amorphous carbonate phases.

Prange, Micah P.↗
DOE OSTI2011

The X-factor in Galaxies: I. Dependence on Environment and Scale

Characterizing the conversion factor between CO emission and column density of molecular hydrogen, X{sub CO}, is crucial in studying the gaseous content of galaxies, its evolution, and relation to star formation. In most cases the conversion factor is assumed to be close to that of giant molecular clouds (GMCs) in the Milky Way, except possibly for mergers and star-bursting galaxies. However, there are physical grounds to expect that it should also depend on the gas metallicity, surface density, and strength of the interstellar radiation field. The X{sub CO} factor may also depend on the scale on which CO emission is averaged due to effects of limited resolution. We study the dependence of X{sub CO} on gas properties and averaging scale using a model that is based on a combination of results of sub-pc scale magneto-hydrodynamic simulations and on the gas distribution from self-consistent cosmological simulations of galaxy formation. Our model predicts X{sub CO} {approx} 2 - 4 x 10{sup 20} K{sup -1} cm{sup -2} km{sup -1} s, consistent with the Galactic value, for interstellar medium conditions typical for the Milky Way. For such conditions the predicted X{sub CO} varies by only a factor of two for gas surfaced densities in the range {Sigma}{sub H{sub 2}} {approx} 50-500 M{sub {circle_dot}} pc{sup -2}. However, the model also predicts that more generally on the scale of GMCs, X{sub CO} is a strong function of metallicity, and depends on the column density and the interstellar UV flux. We show explicitly that neglecting these dependencies in observational estimates can strongly bias the inferred distribution of H2 column densities of molecular clouds to have a narrower and offset range compared to the true distribution. We find that when averaged on {approx} kpc scales the X-factor depends only weakly on radiation field and column density, but is still a strong function of metallicity. The predicted metallicity dependence can be approximated as X{sub CO} {proportional_to} Z{sup -{gamma}} with {gamma} {approx} 0.5 - 0.8.

08 HYDROGEN↗
DOE OSTI2023

Effect of Na Concentration on Cs Distribution with Crystalline Silicotitanate in Tank Waste Simulants

Crystalline silicotitanate (CST) ion exchange media is currently utilized in the tank side cesium removal (TSCR) system on the Hanford site to remove Cs-137 from the tank waste supernate. As the main dose contributor to the liquid supernate in Hanford tank waste, it is necessary to remove the Cs-137 to expedite low activity waste processing and immobilization. Ongoing batch contact experiments with CST have been done to tease out the impact of group II metals, anions, potassium, and temperature on Cs removal to better understand bounding conditions for operations as well as aid in development of a wholesome isotherm model to predict Cs behavior in the tank waste. This paper discusses the impact of Na concentration on Cs exchange and provides insight into the challenges associated with activity coefficient estimations for modeling Cs distribution in tank waste matrices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The effect of voxel size on dose distribution in Varian Clinac iX 6 MV photon beam using Monte Carlo simulation

Recently, Monte Carlo (MC) calculation method has reported as the most accurate method of predicting dose distributions in radiotherapy. The MC code system (especially DOSXYZnrc) has been used to investigate the different voxel (volume elements) sizes effect on the accuracy of dose distributions. To investigate this effect on dosimetry parameters, calculations were made with three different voxel sizes. The effects were investigated with dose distribution calculations for seven voxel sizes: 1 × 1 × 0.1 cm{sup 3}, 1 × 1 × 0.5 cm{sup 3}, and 1 × 1 × 0.8 cm{sup 3}. The 1 × 10{sup 9} histories were simulated in order to get statistical uncertainties of 2%. This simulation takes about 9-10 hours to complete. Measurements are made with field sizes 10 × 10 cm2 for the 6 MV photon beams with Gaussian intensity distribution FWHM 0.1 cm and SSD 100.1 cm. MC simulated and measured dose distributions in a water phantom. The output of this simulation i.e. the percent depth dose and dose profile in d{sub max} from the three sets of calculations are presented and comparisons are made with the experiment data from TTSH (Tan Tock Seng Hospital, Singapore) in 0-5 cm depth. Dose that scored in voxels is a volume averaged estimate of the dose at the center of a voxel. The results in this study show that the difference between Monte Carlo simulation and experiment data depend on the voxel size both for percent depth dose (PDD) and profile dose. PDD scan on Z axis (depth) of water phantom, the big difference obtain in the voxel size 1 × 1 × 0.8 cm{sup 3} about 17%. In this study, the profile dose focused on high gradient dose area. Profile dose scan on Y axis and the big difference get in the voxel size 1 × 1 × 0.1 cm{sup 3} about 12%. This study demonstrated that the arrange voxel in Monte Carlo simulation becomes important.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

First-Principles Simulations of CuCl in High-Temperature Water Vapor

Experimental data suggest that the solubility of copper in high-temperature water vapor is controlled by the formation of hydrated clusters of the form CuCl(H 2 O) n , where the average number of water molecules in the cluster generally increases with increasing density [Migdisov, A. A.; et al. Geochim. Cosmochim. Acta2014, 129, 33–53]. However, the precise nature of these clusters is difficult to probe experimentally. Moreover, there are some discrepancies between experimental estimates of average cluster size and prior simulation work [Mei, Y. Geofluids2018, 2018, 4279124]. Here, we have performed first-principles Monte Carlo (MC) and molecular dynamics (MD) simulations to explore these clusters in finer detail. We find that molecular dynamics is not the most appropriate technique for studying aggregation in vapor phases, even at relatively high temperatures. Specifically, our MD simulations exhibit substantial problems in adequately sampling the equilibrium cluster size distribution. In contrast, MC simulations with specialized cluster moves are able to accurately sample the phase space of hydrogen-bonding vapors. At all densities, we find a stable, slightly distorted linear H 2 O–Cu–Cl structure, which is in agreement with the earlier simulations, surrounded by a variable number of water molecules. The surrounding water molecules do not form a well-defined second solvation shell but rather a loose network of hydrogen-bonded water with molecular CuCl on the outside edge of the water cluster. We also find a broad distribution of hydration numbers, especially at higher densities. In contrast to previous simulation work but in agreement with experimental data, we find that the average hydration number substantially increases with increasing density. Moreover, the value of the hydration number depends on the choice of cluster definition.

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

Decoding Active Sites for Highly Efficient Semihydrogenation of Acetylene in Palladium–Copper Nanoalloys

Accurately decoding the three-dimensional atomic structure of surface active sites is essential yet challenging for a rational catalyst design. Here, we used comprehensive techniques combining the pair distribution function and reverse Monte Carlo simulation to reveal the surficial distribution of Pd active sites and adjacent coordination environment in palladium-copper nanoalloys. After the fine-tuning of the atomic arrangement, excellent catalytic performance with 98% ethylene selectivity at complete acetylene conversion was obtained in the Pd 34 Cu 66 nanocatalysts, outperforming most of the reported advanced catalysts. Further, t he quantitative deciphering shows a large number of active sites with a Pd-Pd coordination number of 3 distributed on the surface of Pd 34 Cu 66 nanoalloys, which play a decisive role in highly efficient semihydrogenation. This finding not only opens the way for guiding the precise design of bimetal nanocatalysts from atomic-level insight but also provides a method to resolve the spatial structure of active sites.

36 MATERIALS SCIENCE↗
DOE OSTI2014

LOCATING THE ''MISSING'' BARYONS WITH EXTRAGALACTIC DISPERSION MEASURE ESTIMATES

Recently, Thornton and coworkers confirmed a class of millisecond radio bursts likely of extragalactic origin that is well-suited for estimating dispersion measures (DMs). We calculate the probability distribution of DM(z) in different models for how the cosmic baryons are distributed (both analytically and with cosmological simulations). We show that the distribution of DM is quite sensitive to whether the ''missing'' baryons lie around the virial radius of 10{sup 11}-10{sup 13} M{sub ☉} halos or further out, which is not easily constrained with other observational techniques. The intrinsic contribution to DM from each source could complicate studies of the extragalactic contribution. This difficulty is avoided by stacking based on the impact parameter to foreground galaxies. We show that a stacking analysis using a sample of ∼100 DM measurements from arcminute-localized, z ≳ 0.5 sources would place interesting constraints at 0.2-2 halo virial radii on the baryonic mass profile surrounding different galaxy types. Conveniently for intergalactic studies, sightlines that intersect intervening galactic disks should be easily identified owing to scattering. A detectable level of scattering may also result from turbulence in the circumgalactic medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Periodicity significance testing with null-signal templates: reassessment of PTF’s SMBH binary candidates

Periodograms are widely employed for identifying periodicity in time series data, yet they often struggle to accurately quantify the statistical significance of detected periodic signals when the data complexity precludes reliable simulations. We develop a data-driven approach to address this challenge by introducing a null-signal template (NST). The NST is created by carefully randomizing the period of each cycle in the periodogram template, rendering it non-periodic. It has the same frequentist properties as a periodic signal template, and we show with simulations that the distribution of false positives is the same as with the original periodic template, regardless of the underlying data. Thus, performing a periodicity search with the NST acts as an effective simulation of the null (no-signal) hypothesis, without having to simulate the noise properties of the data. We apply the NST method to the supermassive black hole binaries (SMBHB) search in the Palomar Transient Factory (PTF), where Charisi et al. had previously proposed 33 high signal-to-noise candidates utilizing simulations to quantify their significance. Our approach reveals that these simulations do not capture the complexity of the real data. There are no statistically significant periodic signal detections above the non-periodic background. To improve the search sensitivity, we introduce a Gaussian quadrature based algorithm for the Bayes Factor with correlated noise as a test statistic. We show with simulations that this improves sensitivity to true signals by more than an order of magnitude. However, the Bayes Factor approach also results in no statistically significant detections in the PTF data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Predicting the Galactic population of free-floating planets from realistic initial conditions

ABSTRACT We present the first prediction for the mass distribution function of Galactic free-floating planets (FFPs) that aims to accurately include the relative contributions of multiple formation pathways and stellar populations. We derive our predicted distribution from dedicated simulations of planet birth, growth, migration, and ejection around circumbinary systems and extend these results to also include the contributions from single and wide binary systems. Our resulting FFP mass distribution shows several distinct features, including a strong peak at ${\sim} 8\, {\rm M}_{\oplus }$ arising from the transition between pebble and gas accretion regimes and a trough at ${\sim} 1\, {\rm M}_{\oplus }$ due to the shift in the dominant ejection process from planet–planet scattering to ejection through interactions with stars in circumbinary systems. We find that interactions with the central binary in close circumbinary systems are likely the dominant progenitor for FFPs more massive than Earth, leading to a steep power-law dependence in mass that agrees well with existing observations. In contrast, we find planet–planet scattering events in single and wide binary systems likely produce the majority of planets at Mars mass and below, resulting in a shallower power-law dependence. Our results suggest that existing extrapolations into the sub-terrestrial mass range may significantly overestimate the true FFP abundance. The features we predict in the mass distribution of FFPs will be detectable by upcoming space-based microlensing surveys and, if observed, will provide key insight into the origins of FFPs and the environments in which they form.

Coleman, Gavin A. L. (ORCID:0000000151118963)↗
DOE OSTI2011

Subcycle interference dynamics of time-resolved photoelectron holography with midinfrared laser pulses

Time-resolved photoelectron holography from atoms using midinfrared laser pulses is investigated by solving the corresponding time-dependent Schroedinger equation (TDSE) and a classical model, respectively. The numerical simulation of the photoelectron angular distribution of Xe irradiated with a low-frequency free-electron laser source agrees well with the experimental results. Different types of subcycle interferometric structures are predicted by the classical model. Furthermore with the TDSE model it is demonstrated that the holographic pattern is sensitive to the shape of the atomic orbitals. This is a step toward imaging by means of photoelectron holography.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Assessing the Accuracy of Balanced Power System Models in the Presence of Voltage Unbalance

Traditional models of electric power systems represent distribution systems with unbalanced three-phase network models and transmission systems with balanced single-phase-equivalent network models. This distinction poses a challenge for coupled models of transmission and distribution systems, which are becoming more prevalent due to the growth of distributed energy resources connected to distribution systems. In order to maintain a balanced network representation, transmission system models typically assume that the voltage phasors at the interface to the distribution system are balanced. Inaccuracies resulting from this assumption during unbalanced operation can lead to erroneous values for line currents in the transmission system model. This paper empirically quantifies the accuracy of this balanced operating assumption during unbalanced operating conditions for both a simple two-bus system along with a more complex transmission and distribution co-simulation. This paper also characterizes the performance of different methods for translating the unbalanced voltage phasors into a balanced representation in order to give recommendations for modeling coupled transmission and distribution systems.

power distribution↗
DOE OSTI2012

Numerical Simulation of Cold Pressing of Armstrong CP-Ti Powders

Numerical simulation results for the cold pressing of Armstrong CP-Ti Powders are presented. The computational model was implemented in the commercial finite element program ABAQUSTM. Several simulation cases were conducted for cylindrical samples with different friction coefficients and different compaction pressures, under both single-action and dual-action uniaxial pressing. Numerical simulation results for the density distribution are compared against experimental data in order to validate the computational model.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Non-relativistic Free–Free Emission due to the n -distribution of Electrons—Radiative Cooling and Thermally Averaged and Total Gaunt Factors

Tracking the thermal evolution of plasmas, characterized by an n -distribution, using numerical simulations, requires the determination of the emission spectra and of the radiative losses due to free–free emission from the corresponding temperature-averaged and total Gaunt factors. Detailed calculations of the latter are presented and associated with n -distributed electrons with the parameter n ranging from 1 (corresponding to the Maxwell–Boltzmann distribution) to 100. The temperature-averaged and total Gaunt factors with decreasing n tend toward those obtained with the Maxwell–Boltzmann distribution. Radiative losses due to free–free emission in a plasma evolving under collisional ionization equilibrium conditions and composed by H, He, C, N, O, Ne, Mg, Si, S, and Fe ions, are presented. These losses decrease with a decrease in the parameter n , reaching a minimum when n = 1, and thus converge with the loss of thermal plasma. Tables of the thermal-averaged and total Gaunt factors calculated for n -distributions, and a wide range of electron and photon energies, are presented.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Reference aquaplanet climate in the Community Atmosphere Model, Version 5

In this study, fundamental characteristics of the aquaplanet climate simulated by the Community Atmosphere Model, Version 5.3 (CAM5.3) are presented. The assumptions and simplifications of the configuration are described. A 16 year long, perpetual equinox integration with prescribed SST using the model’s standard 18 grid spacing is presented as a reference simulation. Statistical analysis is presented that shows similar aquaplanet configurations can be run for about 2 years to obtain robust climatological structures, including global and zonal means, eddy statistics, and precipitation distributions. Such a simulation can be compared to the reference simulation to discern differences in the climate, including an assessment of confidence in the differences. To aid such comparisons, the reference simulation has been made available via earthsystemgrid.org. Examples are shown comparing the reference simulation with simulations from the CAM5 series that make different microphysical assumptions and use a different dynamical core.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Distributed merge trees

Improved simulations and sensors are producing datasets whose increasing complexity exhausts our ability to visualize and comprehend them directly. To cope with this problem, we can detect and extract significant features in the data and use them as the basis for subsequent analysis. Topological methods are valuable in this context because they provide robust and general feature definitions. As the growth of serial computational power has stalled, data analysis is becoming increasingly dependent on massively parallel machines. To satisfy the computational demand created by complex datasets, algorithms need to effectively utilize these computer architectures. The main strength of topological methods, their emphasis on global information, turns into an obstacle during parallelization. We present two approaches to alleviate this problem. We develop a distributed representation of the merge tree that avoids computing the global tree on a single processor and lets us parallelize subsequent queries. To account for the increasing number of cores per processor, we develop a new data structure that lets us take advantage of multiple shared-memory cores to parallelize the work on a single node. Finally, we present experiments that illustrate the strengths of our approach as well as help identify future challenges. Copyright © 2013 ACM 978-1-4503-1922-5/13/ 02...$15.00.

Morozov, D↗