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At least 379 records · Page 21

Accelerating Advanced Light Source Science Through Multi-Facility HPC Workflows

Synchrotron light sources support a wide array of techniques to investigate materials, often producing complex, high-volume data that challenge traditional workflows. At the Advanced Light Source (ALS), we developed infrastructure to move microtomography data over ESnet to ALCF and NERSC, where CPU- and GPU-based algorithms generate 3D reconstructed volumes of experimental samples. We employ two data movement and reconstruction models: real-time processing as data streams directly to NERSC compute nodes, and automated file transfer to NERSC and ALCF file systems. The streaming pipeline provides users with feedback in under ten seconds, while the file-based workflow produces high-quality reconstructions suitable for deeper analysis in 20-30 minutes. This infrastructure enables users to utilize HPC resources without direct access to backend systems. We plan to extend this architecture to more endstations, supporting our beamline scientists and users.

Abramov, David↗

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

IMAGINE is a high intensity, quasi-Laue neutron crystallography beamline developed at the 85 MW High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). This state-of-the-art facility for neutron-diffraction enables neutron protein structures to be determined at or near atomic resolutions from crystals with volumes of < 1 mm 3 and unit cell edges of < 150 Å. The beamline features include elliptical focusing mirrors that deliver neutrons into a 2.0 × 3.2 mm 2 focal spot at the sample position, and variable short and long wavelength cutoff optics that provide automated exchange between multiple wavelength configurations. The beamline is equipped with a single-axis goniometer, neutron-sensitive cylindrical image plate detector and room temperature and cryogenic sample environments. This article describes the beamline components, the diffractometer and the data collection and data analysis protocols that are used, and outlines the protein deuteration, crystallization and conventional crystallography capabilities that are available to users at ORNL's neutron facilities. We also present examples of the scientific questions being addressed at this beamline and highlight important findings in enzyme chemistry that have been made possible by IMAGINE.

59 BASIC BIOLOGICAL SCIENCES↗

The International Soil Moisture Network: serving Earth system science for over a decade

In 2009, the International Soil Moisture Network (ISMN) was initiated as a community effort, funded by the European Space Agency, to serve as a centralised data hosting facility for globally available in situ soil moisture measurements (Dorigo et al., 2011b, a). The ISMN brings together in situ soil moisture measurements collected and freely shared by a multitude of organisations, harmonises them in terms of units and sampling rates, applies advanced quality control, and stores them in a database. Users can freely retrieve the data from this database through an online web portal (https://ismn.earth/en/, last access: 28 October 2021). Meanwhile, the ISMN has evolved into the primary in situ soil moisture reference database worldwide, as evidenced by more than 3000 active users and over 1000 scientific publications referencing the data sets provided by the network. As of July 2021, the ISMN now contains the data of 71 networks and 2842 stations located all over the globe, with a time period spanning from 1952 to the present. The number of networks and stations covered by the ISMN is still growing, and approximately 70% of the data sets contained in the database continue to be updated on a regular or irregular basis. The main scope of this paper is to inform readers about the evolution of the ISMN over the past decade, including a description of network and data set updates and quality control procedures. A comprehensive review of the existing literature making use of ISMN data is also provided in order to identify current limitations in functionality and data usage and to shape priorities for the next decade of operations of this unique community-based data repository.

54 ENVIRONMENTAL SCIENCES↗

INL Site ARG-US Implementation – FY22 Activities and FY23 Plans

The Packaging Certification and Life Cycle Management program at Argonne National Laboratory (ANL) developed a suite of monitoring systems collectively referred to here as ARG-US. ARG-US provides necessary data for nuclear facility and system operation and maintenance, and has been previously demonstrated in hot cells, radioactive material (RAM) storage areas, and RAM shipment trucks. It has also been installed directly on RAM storage and shipment containers. ARG-US offers some unique advantages over other commercially available systems by using wireless data connections, battery power supplies, and customizable monitoring methods. Idaho National Laboratory (INL) has been tasked with investigating applications for ARG-US at INL site facilities, which are operated by several different contractors. The initial investigation scope centered on CPP-603 Irradiated Fuel Storage Facility in relation to the upcoming Department of Energy (DOE) Spent Nuclear Fuel (SNF) Packaging Demonstration. The investigation has been led by the Used Fuel Management Department in INL’s Nuclear Science and Technology (NS&T) directorate. This investigation is expected to recommend INL site processes or facilities in which to implement ARG-US systems. INL has engaged local site technical and oversight representatives, security, nuclear safeguards, and program management personnel to identify good candidates for ARG-US test implementations. INL has identified the following high-level goals for any INL site implementation of ARG-US: provide unique testing environments, prompt development of new monitoring methods/techniques for the ARG-US suite, and acquire useful monitoring for the user facility. As a result, INL suggests three program areas for further investigation: CPP-603 Fuel Handling Cave (FHC), legacy mixed waste storage systems at Idaho Nuclear Technology & Engineering Center (INTEC) known as the “Tank Farm,” and periodic and emergency environmental monitoring. This progress report relates activities undertaken in this investigation, describes the preliminary areas of interest for limited scope ARG-US testing or implementation, and relays expected actions for completing the task scope. This report offers an opportunity to the program sponsor, technical leads at ANL, and INL site representatives to give feedback on the initial assessment and make recommendations on the forthcoming activities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Corrected Moments in Antenna Coordinates (CMAC) X-SAPR Technical Report

In 2010 the Atmospheric Radiation Measurement user facility procured 3- and 5-cm wavelength radars for documenting the macrophysical, microphysical, and dynamical structure of precipitating systems. In order to maximize the scientific impact, the program supported the development of an application chain to correct for various phenomena in order to retrieve the “point” values of moments of the radar spectrum and polarimetric measurements. This report details the motivation, science, and progress to date as well as charting a path forward.

54 ENVIRONMENTAL SCIENCES↗

Designing workflows for materials characterization

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

36 MATERIALS SCIENCE↗

Examining the Ice-Nucleating Particles from the Southern Great Plains Field Campaign Report

The recent U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility field campaign, named Examining the Ice-Nucleating Particles from Southern Great Plains (ExINP-SGP), targeted experimentally characterizing abundance and other properties of ambient ice-nucleating particles (INPs) at the SGP site in Oklahoma (36° 36' 18" N, 97° 29' 6" W) during the period of October 1 to November 14, 2019. This campaign was funded through the DOE Office of Science Early Career Research Program (DE-SC0018979) as one of three major campaigns to be conducted at three ARM observatories, including the Eastern North Atlantic (ENA) station in 2020–2021 and North Slope of Alaska (NSA) site in 2021–2023, besides SGP. Different INP episodes were assessed to develop an SGP-relevant ice nucleation parameterization that would help understand convective and mixed-phase cloud systems typically observed in this region.

54 ENVIRONMENTAL SCIENCES↗

White Box Access to Quantum Testbeds for Co-Design

At Lawrence Livermore National Laboratory (LLNL), we operate and maintain the Quantum Device and Integration Testbed (QuDIT) facility, a small quantum testbed that supports about 10 active research teams (including our own) and over 50 internal and external collaborators. This testbed is designed to give remote white box access to users for research, training, and outreach. A guiding principle behind the development of our testbed infrastructure, software and user interfaces is to empower users to perform experiments at the cutting edge of quantum information science at any level of abstraction, from materials studies, device physics and control and characterization techniques to algorithm development and quantum operating system design. Our testbed targets a multilevel quantum system (qudit) to expand the accessible Hilbert space of a simple-to-manufacture quantum device and focuses on quantum simulation, typically implemented through custom gates designed with quantum optimal control methods, rather than on a universal computing framework with a fixed gate set. We leverage the Lab’s high-performance computing (HPC) program and related expertise to simulate quantum systems, develop hybrid algorithms, and generate gates optimized for given simulations. Additionally, we have adopted a co-design philosophy from the HPC community in designing new hardware, so that the systems we develop are optimized for the specific physics simulations we plan to use them for.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Examining the Ice-Nucleating Particles from the Eastern North Atlantic (ExINP-ENA) (Field Campaign Report)

The Examining the Ice-Nucleating Particles from the Eastern North Atlantic (ExINP-ENA) field campaign was conducted at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s Eastern North Atlantic (ENA) observatory on Graciosa Island, Azores (39.0916° N, 28.0257° W). The ExINP-ENA campaign began on October 1, 2020, and collected data until March 28, 2021, for a total of 179 days of data generated, with a 45-day intensive operational period (IOP) from October 10 to November 24. This campaign was funded by the DOE Office of Science Early Career Research Program through grant DE-SC001879. This grant contains funding for three field campaigns. The previous field campaign at the Southern Great Plains (SGP) site in Oklahoma, ExINP-SGP, was completed in 2020 (36.6073° N, 97.4876° W), and the upcoming field campaign at the North Slope of Alaska (NSA), ExINP-NSA, will take place from October 2021 at the National Oceanic and Atmospheric Administration (NOAA) Barrow Atmospheric Baseline Observatory (71.3230° N, 156.6114° W).

54 ENVIRONMENTAL SCIENCES↗

Seventh User Workshop on High-Power Lasers at the Linac Coherent Light Source

We report on a seventh annual workshop in a series focused on science realized by the combination of hard X-ray free electron lasers with high power optical lasers, hosted at the SLAC National Accelerator Laboratory in Menlo Park, CA. Members from the user community of the Matter in Extreme Conditions (MEC) endstation of the Linac Coherent Light Source (LCLS) and other scientists met with local scientists to discuss developments at LCLS and MEC and related facilities, including experimental results and future plans.

47 OTHER INSTRUMENTATION↗

Argonne Leadership Computing Facility (2020 Operational Assessment Report)

In 2004, the U.S. Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program founded the Leadership Computing Facility (LCF) with a mission to provide the world’s most advanced computational resources to the open science community. The LCF is a huge investment in the nation’s scientific and technological future, inspired by a growing demand for capability computing and its impact on science and engineering.

97 MATHEMATICS AND COMPUTING↗

Cryogenic User Facilities for R&D on Noble Liquid Detectors and Low Temperature Devices

Cryogenic test facilities are critical infrastructure for physics experiments in a variety of fields, perhaps most notably for particle detection with noble liquid detectors, low-temperature device development, and quantum information research. However, considerable investment and technical knowledge are required to construct and operate such facilities. This white paper discusses proposals for user facilities aimed at broadening the availability of testing capabilities for the scientific community.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Coastal-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) Science Plan

Understanding the mechanisms governing the urban atmospheric environment is critical for informing urban populations regarding the impacts of climate change and associated mitigation and adaptation measures. Earth system (climate and weather) models have not yet been adapted to provide accurate predictions of climate and weather variability within cities, nor do they provide well-tested representations of the impacts of urban systems on the atmospheric environment. These limitations are largely due to limited field data available for testing and development of these models. We will deploy the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility’s first Mobile Facility (AMF1) to the mid-Atlantic region surrounding the city of Baltimore for the Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE). This deployment will create a four-node regional atmospheric observatory network including Baltimore and its three primary surrounding environments – rural, urban, and bay. CoURAGE investigators will study the interactions among the Earth’s surface, the atmospheric boundary layer, aerosols and atmospheric composition, clouds, radiation, and precipitation at each site, and examine how the spatial gradients across the region interact to create the climate conditions in Baltimore. This study will determine the degree to which Baltimore’s atmospheric environment depends on interactive feedbacks in the atmospheric system and the degree to which conditions in Baltimore depend on the surrounding environment. Some topics of interest include how urban land management exacerbates heat waves, the impact of regional mesoscale winds (nocturnal jet, bay breeze) on urban air pollution and cloud cover, and the impact of the urban heat island and aerosol production on heavy precipitation events. Understanding this integrated coast-urban-rural system quantitatively and with good accuracy and precision is critical to informing climate adaptation and mitigation efforts in the city of Baltimore. The understanding gained should be applicable to many similar coastal, mid-latitude urban centers. Another important objective of CoURAGE is to improve the representation of the climate of coastal cities in Earth systems models (ESMs). CoURAGE investigators will use the observations to test current ESMs, identify weaknesses and work towards improved simulations of this complex environment. The ARM core facility will be deployed in the city of Baltimore, complementing the Baltimore Social-Environmental Collaborative (BSEC), a DOE urban integrated field laboratory (UIFL). Ancillary sites will be deployed to rural Maryland northwest of Baltimore, and to the southern end of Kent Island within Chesapeake Bay. The fourth node will be a long-term atmospheric observatory operated in Beltsville, Maryland by Howard University and the Maryland Department of the Environment. Measurements will be conducted for one year, starting in December of 2024. There will be two intensive operational periods (IOPs), one in summer and one in winter, when the ancillary sites will be enhanced with additional balloon launches, tethered balloon system (TBS) operation, and added atmospheric composition measurements.

54 ENVIRONMENTAL SCIENCES↗

Progress Towards Developing Neutron Tolerant Magnetostrictive and Piezoelectric Transducers

Current generation light water reactors (LWRs), sodium cooled fast reactors (SFRs), small modular reactors (SMRs), and next generation nuclear plants (NGNPs) produce harsh environments in and near the reactor core that can severely tax material performance and limit component operational life. To address this issue, several Department of Energy Office of Nuclear Energy (DOE-NE) research programs are evaluating the long duration irradiation performance of fuel and structural materials used in existing and new reactors. In order to maximize the amount of information obtained from Material Testing Reactor (MTR) irradiations, DOE is also funding development of enhanced instrumentation that will be able to obtain in-situ, real-time data on key material characteristics and properties, with unprecedented accuracy and resolution. Such data are required to validate new multi-scale, multi-physics modeling tools under development as part of a science-based, engineering driven approach to reactor development. It is not feasible to obtain high resolution/microscale data with the current state of instrumentation technology. However, ultrasound-based sensors offer the ability to obtain such data if it is demonstrated that these sensors and their associated transducers are resistant to high neutron flux, high gamma radiation, and high temperature. To address this need, the Advanced Test Reactor National Scientific User Facility (ATR-NSUF) is funding an irradiation, led by PSU, at the Massachusetts Institute of Technology Research Reactor to test the survivability of ultrasound transducers. As part of this effort, PSU and collaborators have designed, fabricated, and provided piezoelectric and magnetostrictive transducers that are optimized to perform in harsh, high flux, environments. Four piezoelectric transducers were fabricated with either aluminum nitride, zinc oxide, or bismuth titanate as the active element that were coupled to either Kovar or aluminum waveguides and two magnetostrictive transducers were fabricated with Remendur or Galfenol as the active elements. Pulse-echo ultrasonic measurements of these transducers are made in-situ. This paper will present an overview of the test design including selection criteria for candidate materials and optimization of test assembly parameters, data obtained from both out-of-pile and in-pile testing at elevated temperatures, and an assessment based on initial data of the expected performance of ultrasonic devices in irradiation conditions

Reinhardt1, Brian↗

Atmospheric Radiation Measurement (ARM) Management Plan

Mission and Vision Statements for the U.S. Department of Energy (DOE)’s Atmospheric Radiation Measurement (ARM) Climate Research Facility Mission The ARM Climate Research Facility, a DOE scientific user facility, provides the climate research community with strategically located in situ and remote-sensing observatories designed to improve the understanding and representation, in climate and earth system models, of clouds and aerosols as well as their interactions and coupling with the Earth’s surface. Vision To provide a detailed and accurate description of the Earth atmosphere in diverse climate regimes to resolve the uncertainties in climate and Earth system models toward the development of sustainable solutions for the nation's energy and environmental challenges.

54 ENVIRONMENTAL SCIENCES↗

Morgan State University Air Quality Monitor Field Campaign Report

This activity was to enable us to install air quality and meteorological instrumentation such as an automated Air Quality Drone, PurpleAir Sensor, and Sensit Ramp Air Quality Sensor. This installation formed part of the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) User Facility’s Coast-Urban-Rural Atmospheric Gradient Experiment (CoURAGE) at the Baltimore site. Figure 1 shows the aerial image of the CoURAGE Baltimore site with all the installed instruments.

47 OTHER INSTRUMENTATION↗

National Weather Service Radiosonde Evaluation Field Campaign Report

The purpose of the campaign was to perform a full evaluation of participating vendor’s radiosondes to qualify for potential use in the National Weather Service (NWS) upper air field operations. The NWS has specific requirements that vendors systems were evaluated against to determine if the vendor’s radiosonde performs within specifications. For this evaluation, the NWS was pursuing commercial off-the-shelf (COTS) ground/tracking systems in the 403 MHz frequency band over the previously used Telemetry Receiving System (TRS) and house-built software using the 1680 MHz frequency. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility’s Southern Great Plains (SGP) observatory served as the warm and dry test region. The radiosondes were assessed for precision of the radiosonde (unit under test versus itself) and accuracy of the radiosonde’s humidity measurements (unit under test versus a cryogenic frostpoint hygrometer [CFH]).

54 ENVIRONMENTAL SCIENCES↗

DARPA beyond CMOS RFI

The Lawrence Livermore National Laboratory Center for Micro and Nanotechnology (CMNT) is located on the LLNL campus in Livermore, CA. LLNL employs over 7000 employees with a broad range of science and engineering backgrounds with an administrative structure that encourages multidisciplinary teaming, a key ingredient in our ability to address diverse technical problems. Our CMNT facility houses a 6,400 ft 2 class 100 cleanroom (class 10 capable) with an additional 1,000 ft 2 Class 1000 space, and 6000 ft 2 of other laboratories. Most equipment can accommodate 6” wafers, although some is limited to 4”. The CMNT is a multi-user, multi-programmatic facility that offers a broad set of instruments for microfabrication to invent, develop, and apply microscale and nanoscale technologies to support national security missions in Stockpile Stewardship, Homeland Security, Directed Energy, Nonproliferation, biomedical research, and more. The research and capabilities of the Center cover materials, devices, instruments, and systems that require microfabricated components, including microelectromechanical systems (MEMS), electronics, photonics, micro- and nanostructures, bio-implantable devices, and micro- and nanoactuators.

42 ENGINEERING↗