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At least 415 records · Page 23

Dependence of solid-liquid interface free energy on liquid structure

The Turnbull relation is widely believed to enable prediction of solid–liquid interface (SLI) free energies from measurements of the latent heat and the solid density. Ewing proposed an additional contribution to the SLI free energy to account for variations in liquid structure near the interface. In the present study, molecular dynamics (MD) simulations were performed to investigate whether SLI free energy depends on liquid structure. Analysis of the MD simulation data for 11 fcc metals demonstrated that the Turnbull relation is only a rough approximation for highly ordered liquids, whereas much better agreement is observed with Ewing’s theory. A modification to Ewing’s relation is proposed in this study that was found to provide excellent agreement with MD simulation data.

36 MATERIALS SCIENCE↗

Fully coupled simulation of cosmic reionization. II. Recombinations, clumping factors, and the photon budget for reionization

We use a fully coupled cosmological simulation including dark matter dynamics, multispecies hydrodynamics, nonequilibrium chemical ionization, flux-limited diffusion radiation transport, and a parameterized model of star formation and feedback (thermal and radiative) to investigate the epoch of hydrogen reionization in detail. In this paper, the first of several application papers, we investigate the mechanics of reionization from stellar sources forming in high-z galaxies, the utility of various formulations for the gas clumping factor on accurately estimating the effective recombination time in the intergalactic medium (IGM), and the photon budget required to achieve reionization. We also test the accuracy of the static and time-dependent models of Madau et al. as predictors of reionization completion/maintenance. We simulate a WMAP7 ΛCDM cosmological model in a 20 comoving Mpc cube, resolved with 800{sup 3} uniform fluid cells and dark matter particles. By tuning our star formation recipe to approximately match the observed high-redshift star formation rate density and galaxy luminosity function, we have created a fully coupled radiation hydrodynamical realization of hydrogen reionization, which begins to ionize at z ≈ 10 and is completed at z ≈ 5.8 without further tuning. We find that roughly two ionizing photons per H atom are required to convert the neutral IGM to a highly ionized state. After reionization concludes, we find that the quantity n-dot{sub ion}×(1 Gyr)/n{sub H} is ∼9 at z = 5, in rough agreement with measurements of the ionizing emissivity by Becker and Bolton. The complicated events during reionization that lead to this number can be generally described as inside-out, but in reality, the narrative depends on the level of ionization of the gas one attributes as being ionized. We find that the formula for the ionizing photon production rate needed to maintain the IGM in an ionized state derived by Madau et al. should not be used to predict the epoch of reionization completion because it ignores history-dependent terms in the global ionization balance which are not ignorable. We find that the time-dependent model for the ionized volume fraction Q{sub HII} is more predictive, but overestimates the redshift of reionization completion z{sub reion} by Δz ≈ 1. We propose a revised formulation of the time-dependent model that agrees with our simulation to a few percent accuracy. Finally, we use our simulation data to measure the absorption of ionizing radiation due to circumgalactic gas resolved on our mesh and find f-bar{sub esc}(CGM)≈0.7.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurements of pion production in eA with the CLAS detector

Preliminary results on semi-inclusive charged pion production in eA collisions at E{sub beam}=5 GeV/c{sup 2} are presented. The data were collected using the CLAS detector, which is a multipurpose, large acceptance, magnetic spectrometer located in Hall B at the Thomas Jefferson National Accelerator Facility. Selected distributions in W, Q{sup 2}, p{sub π}, and θ{sub π} are shown for data produced using deuterium, carbon, iron and lead targets. Preliminary comparisons with data simulated using the GENIE generator are made. The motivation for this work is to provide distributions useful for tuning the hadronic final state interaction models in order to reduce uncertainties in the results extracted from current and next-generation neutrino oscillation experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Planck intermediate results: LI. Features in the cosmic microwave background temperature power spectrum and shifts in cosmological parameters

We present that the six parameters of the standard ΛCDM model have best-fit values derived from the Planck temperature power spectrum that are shifted somewhat from the best-fit values derived from WMAP data. These shifts are driven by features in Planck the Planck temperature power spectrum at angular scales that had never before been measured to cosmic-variance level precision. We have investigated these shifts to determine whether they are within the range of expectation and to understand their origin in the data. Taking our parameter set to be the optical depth of the reionized intergalactic medium Τ, the baryon density ω b , the matter density ω m , the angular size of the sound horizon θ&lowast; the spectral index of the primordial power spectrum, n s , and A s e -2τ (where A s is the amplitude of the primordial power spectrum), we have examined the change in best-fit values between a WMAP-like large angular-scale data set (with multipole moment < 800 in the Planck temperature power spectrum) and an all angular-scale data set (< 2500 Planck temperature power spectrum), each with a prior on τ of 0.07 ± 0.02. We find that the shifts, in units of the 1σ expected dispersion for each parameter, are { Δτ,ΔA s e - 2τ ,Δn s ,Δω m ,Δω b ,Δθ&lowast; } = { -1.7,-2.2,1.2,-2.0,1.1,0.9 }, with a χ2 value of 8.0. We find that this χ2 value is exceeded in 15% of our simulated data sets, and that a parameter deviates by more than 2.2σ in 9% of simulated data sets, meaning that the shifts are not unusually large. Comparing &ell; < 800 instead to &ell; > 800, or splitting at a different multipole, yields similar results. We examined the &ell; < 800 model residuals in the &ell; > 800 power spectrum data and find that the features there that drive these shifts are a set of oscillations across a broad range of angular scales. Although they partly appear similar to the effects of enhanced gravitational lensing, the shifts in ΛCDM parameters that arise in response to these features correspond to model spectrum changes that are predominantly due to non-lensing effects; the only exception is Τ, which, at fixed A s e -2τ , affects the &ell; > 800 temperature power spectrum solely through the associated change in A s and the impact of that on the lensing potential power spectrum. We also ask, "what is it about the power spectrum at &ell; < 800 that leads to somewhat different best-fit parameters than come from the full range?" We find that if we discard the data at &ell; < 30, where there is a roughly 2σ downward fluctuation in power relative to the model that best fits the full range, the &ell; < 800 best-fit parameters shift significantly towards the &ell; < 2500 best-fit parameters. In contrast, including &ell; < 30, this previously noted "low-deficit" drives n s up and impacts parameters correlated with n s , such as ω m and H 0 . As expected, the &ell; < 30 data have a much greater impact on the &ell; < 800 best fit than on the &ell; < 2500 best fit. So although the shifts are not very significant, we find that they can be understood through the combined effects of an oscillatory-like set of high-residuals and the deficit in low-power, excursions consistent with sample variance that happen to map onto changes in cosmological parameters. Finally, we examine agreement between PlanckTT data and two other CMB data sets, namely the Planck lensing reconstruction and the TT power spectrum measured by the South Pole Telescope, again finding a lack of convincing evidence of any significant deviations in parameters, suggesting that current CMB data sets give an internally consistent picture of the ΛCDM model.

79 ASTRONOMY AND ASTROPHYSICS↗

Going Forward with the Nancy Grace Roman Space Telescope Transient Survey: Validation of Precision Forward-modeling Photometry for Undersampled Imaging

The Nancy Grace Roman Space Telescope (Roman) is an observatory for both wide-field observations and coronagraphy that is scheduled for launch in the mid-2020s. Part of the planned survey is a deep, cadenced field or fields that enable cosmological measurements with type Ia supernovae (SNe Ia). With a pixel scale of 0$_.^"$11, the Wide Field Instrument will be undersampled, presenting a difficulty for precisely subtracting the galaxy light underneath the SNe. We use simulated data to validate the ability of a forward-model code (such codes are frequently also called “scene-modeling” codes) to perform precision supernova photometry for the Roman SN survey. Our simulation includes over 760,000 image cutouts around SNe Ia or host galaxies (~10% of a full-scale survey). To have a realistic 2D distribution of underlying galaxy light, we use the VELA simulated high-resolution images of galaxies. We run each set of cutouts through our forward-modeling code which automatically measures time-dependent SN fluxes. Given our assumed inputs of a perfect model of the instrument point-spread functions and calibration, we find biases at the millimagnitude level from this method in four red filters (Y106, J129, H158, and F184), easily meeting the 0.5% Roman inter-filter calibration requirement for a cutting-edge measurement of cosmological parameters using SNe Ia. Simulated data in the bluer Z087 filter shows larger ~ 2–3 mmg biases, also meeting this requirement, but with more room for improvement. Our forward-model code has been released on Zenodo.

79 ASTRONOMY AND ASTROPHYSICS↗

Machine Learning-Assisted High-Temperature Reservoir Thermal Energy Storage Optimization: Numerical Modeling and Machine Learning Input and Output Files

This data set includes the numerical modeling input files and output files used to synthesize data, and the reduced-order machine learning models trained from the synthesized data for reservoir thermal energy storage site identification. In this study, a machine-learning-assisted computational framework is presented to identify High-Temperature Reservoir Thermal Energy Storage (HT-RTES) site with optimal performance metrics by combining physics-based simulation with stochastic hydrogeologic formation and thermal energy storage operation parameters, artificial neural network regression of the simulation data, and genetic algorithm-enabled multi-objective optimization. A doublet well configuration with a layered (aquitard-aquifer-aquitard) generic reservoir is simulated for cases of continuous operation and seasonal-cycle operation scenarios. Neural network-based surrogate models are developed for the two scenarios and applied to generate the Pareto fronts of the HT-RTES performance for four potential HT-RTES sites. The developed Pareto optimal solutions indicate the performance of HT-RTES is operation-scenario (i.e., fluid cycle) and reservoir-site dependent, and the performance metrics have competing effects for a given site and a given fluid cycle. The developed neural network models can be applied to identify suitable sites for HT-RTES, and the proposed framework sheds light on the design of resilient HT-RTES systems. All the simulations and the neural network model were done by Idaho National Laboratory. A detailed description of the work was reported in publication linked below.

15 GEOTHERMAL ENERGY↗

Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion

Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.

36 MATERIALS SCIENCE↗

Synthetic Absorption Lines from Simulations of Multiphase Gas in Galactic Winds

Supernova-driven galactic winds are multiphase streams of gas that are often observed flowing at a range of velocities out of star-forming regions in galaxies. In this study, we use high-resolution 3D simulations of multiphase galactic winds modeled with the hydrodynamics code Cholla to investigate the connection between numerical studies and observations. Using a simulated interaction between a hot $T$ ~ 10 4 K supernova-driven wind and a cool $T$ ~ 10 7 K cloud of interstellar material, we create mock observables, including the optical depth ($\tau$) and covering fraction ($C$ $f$ ) of six commonly observed ions (Si II , C II , Si IV , C IV , N V , and O VI ) as a function of gas velocity. We compare our mock observables to surveys of galactic winds in the literature, finding good agreement with velocities and profiles of the low ions. We then compute "empirical" values for the optical depth and covering fraction following observational techniques and compare them to the values calculated directly from the simulation data. We find that the empirically computed values tend to underestimate the "true" value of $\tau$ for ions with high optical depth and overestimate the "true" value of $\tau$ for ions with low optical depth relative to the simulated data. In conclusion, the empirically estimated covering fractions match our direct calculations very well for the low-ionization ions; for the high-ionization ions, the empirical covering fractions underestimate the directly computed values by up to ~40%.

79 ASTRONOMY AND ASTROPHYSICS↗

Data Management Symposium, Huntsville, Ala., October 18, 19, 1977, Proceedings

The transfer, processing, and use of satellite data are discussed. Topics relating to simulation and processing techniques include computer design assessments through simulation, data system dynamic simulation, and future timing accuracy requirements and procedures for data processing. Subjects relevant to data base management systems and users and their needs include an image-based information system architecture for correlation satellite and topological data base, efficient searching and sorting applications using an associative array processor, analysis of user's needs for a large technical data base, and variable length data formats. The technology development outlook was considered with attention to data systems technology outlook for supporting NASA programs, a user-oriented interactive information extraction system, and flow control and sorting techniques for telemetry packets.

Castelli, A.↗

Performance Analysis, Design Considerations, and Applications of Extreme-Scale In Situ Infrastructures

A key trend facing extreme-scale computational science is the widening gap between computational and I/O rates, and the challenge that follows is how to best gain insight from simulation data when it is increasingly impractical to save it to persistent storage for subsequent visual exploration and analysis. One approach to this challenge is centered around the idea of in situ processing, where visualization and analysis processing is performed while data is still resident in memory. This paper examines several key design and performance issues related to the idea of in situ processing at extreme scale on modern platforms: Scalability, overhead, performance measurement and analysis, comparison and contrast with a traditional post hoc approach, and interfacing with simulation codes. We illustrate these principles in practice with studies, conducted on large-scale HPC platforms, that include a miniapplication and multiple science application codes, one of which demonstrates in situ methods in use at greater than 1M-way concurrency.

Ayachit, Utkarsh↗

The Outer Rim Simulation: A Path to Many-core Supercomputers

Herein we describe the Outer Rim cosmological simulation, one of the largest high-resolution N-body simulations performed to date, aimed at promoting science to be carried out with large-scale structure surveys. The simulation covers a volume of (4.225 Gpc) 3 and evolves more than one trillion particles. It was executed on Mira, a BlueGene/Q system at the Argonne Leadership Computing Facility. We discuss some of the computational challenges posed by a system such as Mira, a many-core supercomputer, and how the simulation code, Hardware/Hybrid Accelerated Cosmology Code, has been designed to overcome these challenges. We have carried out a large range of analyses on the simulation data and we report on the results as well as the data products that have been generated. The full data set generated by the simulation totals more than 5 PB of data, making curation and handling of the data a large challenge in itself. The simulation results have been used to generate synthetic catalogs for large-scale structure surveys, including Dark Energy Spectroscopic Instrument and eBOSS, as well as experiments on the cosmic microwave background. A detailed catalog for the data challenges of the Large Synoptic Survey Telescope Dark Energy Science Collaboration has been created as well. We publicly release some of the Outer Rim halo catalogs, downsampled particle information, and lightcone data.

79 ASTRONOMY AND ASTROPHYSICS↗

Modern chemical graph theory

Abstract Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists' analysis and model development toolkit. The encoding of both experimental and simulation data is discussed at various levels of granularity of information. This is followed by a discussion of the two major classes of graph theoretical analyses: identifying connectivity patterns and partitioning methods. Measures, metrics, descriptors, and topological indices are then introduced with an emphasis upon enhancing interpretability and incorporation into physical models. Challenging data cases are described that include strategies for studying time dependence. Throughout, we incorporate recent advancements in computer science and applied mathematics that are propelling chemical graph theory into new domains of chemical study. This article is categorized under: Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods Structure and Mechanism > Computational Materials Science Structure and Mechanism > Molecular Structures

Leite, Leonardo S. G.↗

Definition, dimensionality, and resolution effects on the flame surface area at high Karlovitz number [Turbulent flame surface area at high Karlovitz number]

Direct numerical simulations of turbulent premixed flames are used to assess differences in flame surface area between recent experimental and numerical studies at high Karlovitz number. Simulations performed at varying Karlovitz number and integral length scale reveal a strong correlation between the turbulent flame speed and the flame surface area. Experimental measurements from the literature do not always exhibit such strong correlation. Potential discrepanices between the experimental and numerical methodologies are identified and quantified. The experimental PLIF images are two-dimensional and their resolution is limited by that of the PLIF system. The implication of using two-dimensional isocontours is assessed by post-processing the simulation data. It is shown that the surface computed from the three-dimensional field is always greater than that computed from the two-dimensional images. Furthermore, the effect of the PLIF resolution is assessed by filtering the simulated data. Significant differences between the unfiltered and filtered surface areas are observed at a filter width representative of the PLIF resolution.

02 PETROLEUM↗

Dissolution of periodic arrays of grains: Upscaling of pore-scale simulations with fast reactions

Upscaling methods are frequently used to derive transport equations at the macroscopic scale from more fundamental equations formulated at the pore scale. These methods typically give a suitable structure for the macroscopic equations and can also provide explicit expressions for the constitutive parameters, such as permeability and dispersion coefficients. Introducing chemical reactions complicates upscaling in at least two important ways. First, the interplay between chemical reactions and transport processes introduces a new length scale, which can be much smaller than the convective or dispersive length scales. A small reactive length scale breaks one of the key assumptions in upscaling; that there is a significant separation in length between the pore-scale and macro-scale processes. The second complication is that if reactions take place at mineral surfaces (dissolution or precipitation) then the pore space itself is evolving in time. In this paper we suggest ways in which these difficulties can be approached, based on analysis of pore-scale simulation data. First, we noticed that the concentration field in successive unit cells has an almost identical spatial variation, with a single scaling factor for each unit cell that is proportional to the incoming reactant flux. Using pore-scale simulations to determine the mass transfer coefficient in a few unit cells, we can calculate the concentration field in the whole domain, even when dissolution is entirely transport limited. Second, we have noticed a time-dependent mapping of the grain shapes from different unit cells. From these observations, we can deduce constitutive relations where the only time-varying parameter is the porosity. Here, we show that a model based on these ideas can quantitatively account for the pore-scale simulation data.

58 GEOSCIENCES↗

Effects of pressure gradients on turbulent premixed flames

The influence of a constant acceleration on a turbulent premixed flame is studied by direct numerical simulation. This acceleration induces a mean pressure gradient across the flame brush, leading to a modification of the turbulent flame structure due to differential buoyancy mechanisms between heavy cold fresh and light hot burnt gases. Such a pressure gradient may be encountered in practical applications in ducted flames. A favorable pressure gradient, i.e. the pressure decreases from unburnt to burnt gases, is found to decrease the flame wrinkling, the flame brush thickness, and the turbulent flame speed. A favorable pressure gradient also promotes counter-gradient turbulent transport. On the other hand, adverse pressure gradients tend to increase the flame brush thickness and turbulent flame speed, and promote classical gradient turbulent transport. The balance equation for the turbulent flux of the Favre averaged progress variable is also analyzed. The first results show that the fluctuating pressure term, cannot be neglected as generally assumed in models. Simple models assuming that a high mean pressure gradient may only be balanced by the cross-dissipation term seem too approximate. This analysis has to be continued to compare simulation data and closure schemes proposed for the transport equation. The analysis developed by Veynante et al.(1995) has been extended to imposed acceleration and mean pressure gradients. A simple model for the turbulent flux is proposed and validated from simulation data. Then, a modified criterion is derived to delineate between counter-gradient and gradient turbulent diffusion. In fact, counter-gradient diffusion may occur in most practical applications, especially for ducted flames.

Veynante, D.↗

Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid

Combining simulation and model theories, this paper analyses the impact of pair dynamics on the intermolecular nuclear Overhauser effect (NOE) in liquids. For the first time, we give a distance resolved NOE. When applied to the ionic liquid 1-ethyl-3-methyl-imidazolium tetrafluoroborate the NOE turns out to be of long-range nature. This behaviour translates to the experimentally measured cross- and longitudinal relaxation rates. We were able to calculate the heteronuclear NOE from simulation data, despite the high computational effort. Model theories are computationally less demanding and cover the complete frequency range of the respective spectral density function, they are usually based on a very simple pair distribution function and the solution of the diffusion equation. In order to model the simulated data sufficiently, these simplifications in structure and dynamics have to be generalised considerably.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗