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At least 217 records · Page 12

Management, Analysis, and Visualization of Experimental and Observational Data – The Convergence of Data and Computing

Scientific user facilities—particle accelerators, telescopes, colliders, supercomputers, light sources, sequencing facilities, and more—operated by the U.S. Department of Energy (DOE) Office of Science (SC) generate ever increasing volumes of data at unprecedented rates from experiments, observations, and simulations. At the same time there is a growing community of experimentalists that require real-time data analysis feedback, to enable them to steer their complex experimental instruments to optimized scientific outcomes and new discoveries. Recent efforts in DOE-SC have focused on articulating the data-centric challenges and opportunities facing these science communities. Key challenges include difficulties coping with data size, rate, and complexity in the context of both real-time and post-experiment data analysis and interpretation. Solutions will require algorithmic and mathematical advances, as well as hardware and software infrastructures that adequately support data-intensive scientific workloads. This paper presents the summary findings of a workshop held by DOE-SC in September 2015, convened to identify the major challenges and the research that is needed to meet those challenges.

Bethel, E. Wes↗

Management, Analysis, and Visualization of Experimental and Observational Data -- The Convergence of Data and Computing

Scientific user facilities---particle accelerators, telescopes, colliders, supercomputers, light sources, sequencing facilities, and more---operated by the U.S. Department of Energy (DOE) Office of Science (SC) generate ever increasing volumes of data at unprecedented rates from experiments, observations, and simulations. At the same time there is a growing community of experimentalists that require real-time data analysis feedback, to enable them to steer their complex experimental instruments to optimized scientific outcomes and new discoveries. Recent efforts in DOE-SC have focused on articulating the data-centric challenges and opportunities facing these science communities. Key challenges include difficulties coping with data size, rate, and complexity in the context of both real-time and post-experiment data analysis and interpretation. Solutions will require algorithmic and mathematical advances, as well as hardware and software infrastructures that adequately support data-intensive scientific workloads. This paper presents the summary findings of a workshop held by DOE-SC in September 2015, convened to identify the major challenges and the research that is needed to meet those challenges.

Bethel, E. Wes↗

Correlation Fourier diffractometry: 20 Years of experience at the IBR-2 reactor

The high-resolution Fourier diffractometer (HRFD) was commissioned at the IBR-2 pulsed reactor at FLNP JINR in 1994. The specific feature of the HRFD design is the use of fast Fourier chopper for modulating the primary neutron beam intensity and the correlation method of diffraction data acquisition. This allowed to reach with HRFD extremely high resolution (Δ d / d ≈ 0.001) over a wide range of inter-planar spacings at a relatively short flight path between chopper and sample (L = 20 m). Over time, a lot of diffraction experiments on crystalline materials, the main goal of which was to study their atomic and magnetic structures, were performed at HRFD. Successful implementation of the Fourier diffractometry technique at the IBR-2 reactor stimulated the construction of yet another Fourier diffractometer intended for internal mechanical stress studies in bulk materials (FSD, Fourier Stress Diffractometer). In this paper the experience of using this technique at the IBR-2, which is a long-pulse neutron source, is considered, the examples of HRFD studies are given, and possible solutions for existing technical problems of using correlation diffractometry and ways of increasing the intensity and resolution of HRFD are discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The upgrade of the Thomson scattering system for measurement on the C-2/C-2U devices

The C-2/C-2U Thomson scattering system has been substantially upgraded during the latter phase of C-2/C-2U program. A Rayleigh channel has been added to each of the three polychromators of the C-2/C-2U Thomson scattering system. Onsite spectral calibration has been applied to avoid the issue of different channel responses at different spots on the photomultiplier tube surface. With the added Rayleigh channel, the absolute intensity response of the system is calibrated with Rayleigh scattering in argon gas from 0.1 to 4 Torr, where the Rayleigh scattering signal is comparable to the Thomson scattering signal at electron densities from 1 × 10{sup 13} to 4 × 10{sup 14} cm{sup −3}. A new signal processing algorithm, using a maximum likelihood method and including detailed analysis of different noise contributions within the system, has been developed to obtain electron temperature and density profiles. The system setup, spectral and intensity calibration procedure and its outcome, data analysis, and the results of electron temperature/density profile measurements will be presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NGEE Arctic Rainfall Simulator Validation Data from Los Alamos National Laboratory, New Mexico, Summer 2022

Experiments evaluating the uniformity and intensity of rainfall produced by the NGEE Arctic Rainfall Simulator (NARS) were conducted at Los Alamos National Laboratory, New Mexico, over summer 2022. Petri dishes were placed in a grid within the NARS plot. Simulated rainfall was collected in each petri dish and the intensity and uniformity of the simulator was subsequently calculated. This data package contains two .csv files, one that summarizes the rainfall intensity and uniformity for each experiment, the other that contains individual petri dish water volume and intensity for each plot location and experiment. The Python scripts to control NARS are also included. The NGEE Arctic Rainfall Simulator (NARS) is a variable intensity rainfall simulator (RFS) with a frame design based on the Humphry et al. (2002) RFS and a water delivery system based on the Walnut Gulch (Paige et al., 2004) RFS. The NARS uses an aluminum frame that is fully deconstructable for transportation to field locations and a water system that enables variable rain intensity. Rain intensity control and data collection are automated using a Raspberry Pi microcomputer. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

AN ALMA IMAGING STUDY OF METHYL FORMATE (HCOOCH{sub 3}) IN TORSIONALLY EXCITED STATES TOWARD ORION KL

We recently reported the first identification of rotational transitions of methyl formate (HCOOCH{sub 3}) in the second torsionally excited state toward Orion Kleinmann-Low (KL), observed with the Nobeyama 45 m telescope. In combination with the identified transitions of methyl formate in the ground state and the first torsional excited state, it was found that there is a difference in rotational temperature and vibrational temperature, where the latter is higher. In this study, high spatial resolution analysis by using Atacama Large Millimeter/Submillimeter Array (ALMA) science verification data was carried out to verify and understand this difference. Toward the Compact Ridge, two different velocity components at 7.3 and 9.1 km s{sup −1} were confirmed, while a single component at 7.3 km s{sup −1} was identified toward the Hot Core. The intensity maps in the ground, first, and second torsional excited states have quite similar distributions. Using extensive ALMA data, we determined the rotational and vibrational temperatures for the Compact Ridge and Hot Core by the conventional rotation diagram method. The rotational temperature and vibrational temperatures agree for the Hot Core and for one component of the Compact Ridge. At the 7.3 km s{sup −1} velocity component for the Compact Ridge, the rotational temperature was found to be higher than the vibrational temperature. This is different from what we obtained from the results by using the single-dish observation. The difference might be explained by the beam dilution effect of the single-dish data and/or the smaller number of observed transitions within the limited range of energy levels (≤30 K) of E{sub u} in the previous study.

79 ASTRONOMY AND ASTROPHYSICS↗

Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) Science Plan

Cumulus convection is an important component in the atmospheric radiation budget and hydrologic cycle over the Southern Great Plains and over many regions of the world, particularly during the summertime growing season when intense turbulence induced by surface radiation couples the land surface to clouds. Current convective cloud parameterizations contain uncertainties resulting in part from insufficient coincident data that couples cloud macrophysical and microphysical properties to inhomogeneities in boundary layer and aerosol properties. The Holistic Interactions of Shallow Clouds, Aerosols, and Land-Ecosystems (HI-SCALE) campaign is designed to provide a detailed set of measurements that are needed to obtain a more complete understanding of the life cycle of shallow clouds by coupling cloud macrophysical and microphysical properties to land surface properties, ecosystems, and aerosols. HI-SCALE consists of 2, 4-week intensive observational periods, one in the spring and the other in the late summer, to take advantage of different stages and distribution of “greenness” for various types of vegetation in the vicinity of the Atmospheric Radiation and Measurement (ARM) Climate Research Facility’s Southern Great Plains (SGP) site as well as aerosol properties that vary during the growing season. Most of the proposed instrumentation will be deployed on the ARM Aerial Facility (AAF) Gulfstream 1 (G-1) aircraft, including those that measure atmospheric turbulence, cloud water content and drop size distributions, aerosol precursor gases, aerosol chemical composition and size distributions, and cloud condensation nuclei concentrations. Routine ARM aerosol measurements made at the surface will be supplemented with aerosol microphysical properties measurements. The G-1 aircraft will complete transects over the SGP Central Facility at multiple altitudes within the boundary layer, within clouds, and above clouds.

Fast, JD↗

Installation and commissioning of the ion source systems for the new spallation neutron source 2.5 MeV injector

The U.S. Spallation Neutron Source (SNS) is a state-of-the-art neutron scattering facility delivering the world’s most intense pulsed neutron beams to a wide array of instruments, which are used to conduct investigations in many fields of engineering, physics, chemistry, material science, and biology. Neutrons are produced by spallation of liquid Hg by the bombardment of short (∼1 µs), intense (∼35 A) pulses of protons delivered at 60 Hz by an accumulator ring which is fed by a high-intensity, 1 GeV, H− LINAC (linear accelerator). This facility has operated nearly continuously since 2006 but has recently undergone a 4-month maintenance period, which featured a complete replacement of the 2.5 MeV injector feeding the LINAC. The new injector was developed at ORNL in an off-line beam test facility and consists of an ion source, low energy beam transport, and a Radio Frequency Quadrupole (RFQ). This report first describes the installed configuration of the new injector detailing the ion source system. The first beam current, RFQ transmission, emittance, and energy measurements from the injector installed on the SNS are reported. These data not only show a significant performance improvement for our existing facility but will also make accessible the higher beam current requirements for future SNS upgrade projects: the proton power upgrade and second target station.

Welton, R. F.↗

Supercomputers, Clouds and Grids powered by BigPanDA for Brain studies

The PanDA WMS - Production and Distributed Analysis Workload Management System - has been developed and used by the ATLAS experiment at the LHC (Large Hadron Collider) for all data processing and analysis challenges. BigPanDA is an extension of the PanDA WMS to run ATLAS and non-ATLAS applications on Leadership Class Facilities and supercomputers, as well as traditional grid and cloud resources. The success of the BigPanDA project has drawn attention from other compute intensive sciences such as biology. In 2017, a pilot project was started between BigPanDA and the Blue Brain Project (BBP) of the Ecole Polytechnique Federal de Lausanne (EPFL) located in Lausanne, Switzerland. This proof of concept project is aimed at demonstrating the efficient application of the BigPanDA system to support the complex scientific workflow of the BBP, which relies on using a mix of desktop, cluster and supercomputers to reconstruct and simulate accurate models of brain tissue.

Computer Science↗

Curifactory: A research experiment manager

Curifactory is a command line tool and framework for organizing Python experiment code, configuration parameters, and results. It is an opinionated and lightweight approach to workflow management infrastructure and is primarily intended to support researchers conducting experiments on one machine. This software was developed to support the reproducibility of results for several data science projects in the Nuclear Nonproliferation Division at Oak Ridge National Laboratory. Curifactory is intended to be a general framework and is not specific to machine learning or data science. It can aid in any field in which experiments are primarily computation-based studies and can be implemented in Python (e.g., high-energy physics, astronomy, computational chemistry). Here, the design emphasizes the automated caching of intermediate data analysis artifacts to speed up development involving computationally intensive tasks. It also allows for data provenance and experiment reproduction. Individual experiment runs are tracked through logs and their output reports, and entire copies of a run with all cached data and metadata can be exported for others to run using Curifactory on another machine. Curifactory experiments can either be integrated into a project from the beginning or can be written on top of an existing codebase without needing significant modification. A few important views of the Curifactory library can be seen in Figure 1.

97 MATHEMATICS AND COMPUTING↗

RTN-011: Rubin Observatory Plans for an Early Science Program

This document outlines Rubin Observatory's plans for a dedicated \emph{Early Science Program} to enable high-impact science prior to the first annual data release of the Legacy Survey of Space and Time (LSST). Components of the Early Science Program include releasing science-grade commissioning data products via a series of ``Data Previews,'' ramping up of the transient alert stream during commissioning, implementing a program of incremental template generation to augment alert production in the early phases of the survey, and the first LSST Data Release, DR1, based on the first 6 months of data from the LSST. A detailed breakdown of which data products can be expected when is provided. The Rubin Operations team is working closely with the science community to optimize the Early Science Program for the time-domain and solar system science achievable in the first year of operations. This is a living document; both it and the Early Science Program will continue to evolve over the course of commissioning and pre-operations in response to the state of the as-built system and to community guidance.

79 ASTRONOMY AND ASTROPHYSICS↗

CROCUS Forward Scatter Disdrometer Data at Argonne National Laboratory Prairie Site

The Vaisala FD70 is a multi-parameter present weather and visibility sensor designed to measure precipitation type, intensity, and visibility with high accuracy in diverse environmental conditions. It uses a combination of forward-scatter measurement and optical disdrometer technologies to detect drop size, fall speeds, and optical properties, enabling the classification of various precipitation types such as rain, snow, sleet, and freezing rain along is visibility estimates. The FD70 provides quantitative estimates of liquid-equivalent precipitation rate and meteorological optical range (MOR), supporting applications in meteorological research, aviation, and road weather monitoring. These measurements are collected at the Argonne Testbed for Multiscale Observational Science (ATMOS), a 20 acre prairie site at Argonne National Lab, located in Lemont, IL. Data is available in netcdf format. Each file contains one second interval data, for approximately 24 hrs each day. File naming convention includes the project (CROCUS), location (ATMOS), instrument name, data level (raw, a1), and date (year, month, day).

54 ENVIRONMENTAL SCIENCES↗

Data mining graphene: Correlative analysis of structure and electronic degrees of freedom in graphenic monolayers with defects

The link between changes in the material crystal structure and its mechanical, electronic, magnetic, and optical functionalities known as the structure-property relationship is the cornerstone of the contemporary materials science research. The recent advances in scanning transmission electron and scanning probe microscopies (STEM and SPM) have opened an unprecedented path towards examining the materials structure property relationships on the single-impurity and atomic-configuration levels. Lacking, however, are the statistics-based approaches for cross-correlation of structure and property variables obtained in different information channels of the STEM and SPM experiments. Here we have designed an approach based on a combination of sliding window Fast Fourier Transform, Pearson correlation matrix, linear and kernel canonical correlation, to study a relationship between lattice distortions and electron scattering from the SPM data on graphene with defects. Our analysis revealed that the strength of coupling to strain is altered between different scattering channels which can explain coexistence of several quasiparticle interference patterns in the nanoscale regions of interest. In addition, the application of the kernel functions allowed us extracting a non-linear component of the relationship between the lattice strain and scattering intensity in graphene. Lastly, the outlined approach can be further utilized to analyzing correlations in various multi-modal imaging techniques where the information of interest is spatially distributed and has usually a complex multidimensional nature.

36 MATERIALS SCIENCE↗

Exploring cosmic origins with CORE: Mitigation of systematic effects

Here, we present an analysis of the main systematic effects that could impact the measurement of CMB polarization with the proposed CORE space mission. We employ timeline-to-map simulations to verify that the CORE instrumental set-up and scanning strategy allow us to measure sky polarization to a level of accuracy adequate to the mission science goals. We also show how the CORE observations can be processed to mitigate the level of contamination by potentially worrying systematics, including intensity-to-polarization leakage due to bandpass mismatch, asymmetric main beams, pointing errors and correlated noise. We use analysis techniques that are well validated on data from current missions such as Planck to demonstrate how the residual contamination of the measurements by these effects can be brought to a level low enough not to hamper the scientific capability of the mission, nor significantly increase the overall error budget. We also present a prototype of the CORE photometric calibration pipeline, based on that used for Planck, and discuss its robustness to systematics, showing how CORE can achieve its calibration requirements. While a fine-grained assessment of the impact of systematics requires a level of knowledge of the system that can only be achieved in a future study phase, the analysis presented here strongly suggests that the main areas of concern for the CORE mission can be addressed using existing knowledge, techniques and algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗

An Efficient Deterministic Parallel Algorithm for Adaptive Multidimensional Numerical Integration on GPUs

Recent development in Graphics Processing Units (GPUs) has enabled a new possibility for highly efficient parallel computing in science and engineering. Their massively parallel architecture makes GPUs very effective for algorithms where processing of large blocks of data can be executed in parallel. Multidimensional integration has important applications in areas like computational physics, plasma physics, computational fluid dynamics, quantum chemistry, molecular dynamics and signal processing. The computationally intensive nature of multidimensional integration requires a high-performance implementation. In this study, we present an efficient deterministic parallel algorithm for adaptive multidimensional numerical integration on GPUs. Various optimization techniques are applied to maximize the utilization of the GPU. GPU-based implementation outperforms the best known sequential methods and achieves a speed-up of up to 100. It also shows good scalability with the increase in dimensionality.

Arumugam, Kamesh↗

Magnetic Microcalorimeter Gamma-Detectors for High-Accuracy Nuclear Decay Data

Magnetic microcalorimeters (MMCs) are low-energy gamma-ray detectors with ultra-high energy resolution that are operated at temperatures below 50 mK. They use metallic Au absorbers and paramagnetic Ag:Er sensors to measure gamma-ray energies from an increase in detector temperature. Ultra-low temperatures are made accessible to non-expert users with “dry” dilution refrigerators that replace the traditional liquid N 2 and He pre-cooling with a mechanically cooled pulse-tube refrigerator. Our MMC gamma detectors have achieved an energy resolution below 40 eV FWHM at 60 keV, and they have a uniform and reproducible response function that allows adding spectra from different detector pixels without loss in energy resolution. These properties make MMCs well-suited to re-measure nuclear decay data with increased precision and smaller systematic errors to increase the accuracy of non-destructive assays (NDA). We present recent MMC gamma-ray spectra of Th-234 to show how MMCs can resolve lines that are relevant for NDA analysis and that overlap in Ge spectra. We also discuss the accuracy that MMCs can achieve for nuclear decay data with an emphasis on gamma-ray energies and intensity ratios that current NDA codes are based on.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Exploring Energy-Efficient and Sustainable Urban Mobility Strategies: An Initial Framework to Curate Data/Models, Measure Performance, and Diffuse Innovation: Preprint

Many cities across the United States seek to understand the maturity of data and models that are available to help manage challenges, opportunities, and uncertainties associated with the shifts in technologies, human behaviors and sustainable urban mobility strategies. One key question identified for smart city action planning includes how to best shape continuous improvements for urban populations at the intersection of mobility, energy, and quality of life? With the emerging megatrends of urbanization (more than 70% of world population in cities by 2050), on-demand shared mobility, vehicle electrification, and automated vehicles, initial 'urban science' studies to date have demonstrated the potential and need for maturing the related data and model ecosystems and on-going performance measurement across multiple urban system goals: e.g., from more mobility, clean and efficient energy use, accessibility and safety to less air pollution, traffic, and resource-intensive urban sprawl. To build on emerging literature and understand city responses to disruptive change, this initial study engages researchers and practitioners across four smart city finalists (Columbus, Denver, Austin and Portland) that competed in the U.S. Department of Transportation (DOT) Smart City Challenge. The initial results emphasize the need for a suite of datasets and diverse analytical approaches that support U.S. Department of Energy (DOE) relevant research with cities. Considering desirable energy and mobility outcomes as a first step to advancing smart city solutions strategies, we systematically review approaches of and shortcomings in four U.S. cities, and suggest improvements in three areas: measurement, modeling effectiveness of new mobility technologies, and data-driven governance.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Understanding reliability and some limitations of the images and spectra reconstructed from a multi-monochromatic x-ray imager

Temperature and density asymmetry diagnosis is critical to advance inertial confinement fusion (ICF) science. A multi-monochromatic x-ray imager (MMI) is an attractive diagnostic for this purpose. The MMI records the spectral signature from an ICF implosion core with time resolution, 2-D space resolution, and spectral resolution. While narrow-band images and 2-D space-resolved spectra from the MMI data constrain temperature and density spatial structure of the core, the accuracy of the images and spectra depends not only on the quality of the MMI data but also on the reliability of the post-processing tools. In this paper, we synthetically quantify the accuracy of images and spectra reconstructed from MMI data. Errors in the reconstructed images are less than a few percent when the space-resolution effect is applied to the modeled images. The errors in the reconstructed 2-D space-resolved spectra are also less than a few percent except those for the peripheral regions. Spectra reconstructed for the peripheral regions have slightly but systematically lower intensities by ~6% due to the instrumental spatial-resolution effects. However, this does not alter the relative line ratios and widths and thus does not affect the temperature and density diagnostics. We also investigate the impact of the pinhole size variation on the extracted images and spectra. A 10% pinhole size variation could introduce spatial bias to the images and spectra of ~10%. A correction algorithm is developed, and it successfully reduces the errors to a few percent. Finally, it is desirable to perform similar synthetic investigations to fully understand the reliability and limitations of each MMI application.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗