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At least 1,747 records · Page 97

Atmospheric Science Field Laboratory - A feasibility study

Plans are underway to transfer the technology represented by the lightning and atmospheric science research facilities and capabilities at the Kennedy Space Center to outside users in other government agencies, private industry, and the academic community. Rocket triggered lightning is being used to demonstrate the feasibility of establishing an Atmospheric Science Field Laboratory as a permanent facility and long-term cost sharing. Results from previous programs and data from a lightning event which occurred during the STS-7 flight are presented to demonstrate the adequacy of the present lightning protection and measuring system to protect personnel, vehicle, and ground equipment, as well as to rapidly assess damage due to a lightning event.

Jafferis, William↗

The Scientific Justification for a U.S. Domestic High-Performance Reactor-Based Research Facility

The Basic Energy Science Advisory Committee (BESAC) was charged with forming a subcommittee to assess the scientific justification for a U.S. domestic high-performance reactor-based research facility in order to continue providing the U.S scientific community with leading neutron capabilities in support of DOE's missions in science, energy, environment, and national security. The assessment included consideration of current international plans and existing domestic facility infrastructure. The subcommittee held a series of meetings from August 19, 2019 to April 24, 2020 that included DOE senior officials, leaders of national and international neutron facilities (SNS, HFIR, NIST, ILL, FRM-II), chairs of the NAS and POPA HEU-LEU committees, and outside experts on important areas of science, technology, and industry where high flux nuclear reactor facilities make important contributions. Also included were tours of neutron facilities (SNS, HFIR, NIST, BR2 reactor, and the planned Jules Horowitz Reactor). This July 2020 (revised 10-28-2020) report describes scientific use cases, brief summaries of existing and planned neutron facilities in the US and Europe, a comprehensive review of HFIR, a comprehensive discussion of the current state of progress on HEU-LEU conversion, user information from NIST and ORNL, and three recommendations to DOE for moving forward.

36 MATERIALS SCIENCE↗

X-Ray Computed Tomography: The First Step in Mars Sample Return Processing

The Mars 2020 rover mission will collect and cache samples from the martian surface for possible retrieval and subsequent return to Earth. If the samples are returned, that mission would likely present an opportunity to analyze returned Mars samples within a geologic context on Mars. In addition, it may provide definitive information about the existence of past or present life on Mars. Mars sample return presents unique challenges for the collection, containment, transport, curation and processing of samples [1] Foremost in the processing of returned samples are the closely paired considerations of life detection and Planetary Protection. In order to achieve Mars Sample Return (MSR) science goals, reliable analyses will depend on overcoming some challenging signal/noise-related issues where sparse martian organic compounds must be reliably analyzed against the contamination background. While reliable analyses will depend on initial clean acquisition and robust documentation of all aspects of developing and managing the cache [2], there needs to be a reliable sample handling and analysis procedure that accounts for a variety of materials which may or may not contain evidence of past or present martian life. A recent report [3] suggests that a defined set of measurements should be made to effectively inform both science and Planetary Protection, when applied in the context of the two competing null hypotheses: 1) that there is no detectable life in the samples; or 2) that there is martian life in the samples. The defined measurements would include a phased approach that would be accepted by the community to preserve the bulk of the material, but provide unambiguous science data that can be used and interpreted by various disciplines. Fore-most is the concern that the initial steps would ensure the pristine nature of the samples. Preliminary, non-invasive techniques such as computed X-ray tomography (XCT) have been suggested as the first method to interrogate and characterize the cached samples without altering the materials [1,2]. A recent report [4] indicates that XCT may minimally alter samples for some techniques, and work is needed to quantify these effects, maximizing science return from XCT initial analysis while minimizing effects.

Welzenbach, L. C.↗

Emerging technologies and radical collaboration to advance predictive understanding of watershed hydrobiogeochemistry

Increasing population and resource-intensive lifestyles are driving enhanced demands for clean water, food, and energy. In parallel, land-use change, climate change, and perturbations—including drought, floods, fires, and early snowmelt—are significantly reshaping interactions within watersheds throughout the world. While watersheds are the Earth's key functional unit for assessing and managing water resources, hydrological processes in watersheds also mediate biogeochemical interactions that support terrestrial life on Earth (Kaushal, Gold, Bernal, & Tank, 2018; National Research Council, 2012). Although society is dependent upon clean water availability, tractable prediction of watershed hydrobiogeochemical behavior, including watershed response to perturbations, remains a challenge. Central to the challenge are complex, multiscale interactions between plants, microorganisms, organic matter, minerals, dissolved constituents, and migrating fluids, which occur within and across bedrock-to-canopy compartments and along extensive lateral gradients of a watershed. Several recent community reports have synthesized formidable challenges associated with watershed science and technology (AGU, 2018; Blöschl et al., 2019). Here, we discuss emerging technologies and collaboration modes that are critical for developing generalizable insights about and predictive understanding of complex watershed hydrobiogeochemical behavior, which are important for underpinning optimized natural resource management.

54 ENVIRONMENTAL SCIENCES↗

Exploiting Machine Learning in Multiscale Modelling of Materials

Recent developments in efficient machine learning algorithms have spurred significant interest in the materials community. The inherently complex and multiscale problems in Materials Science and Engineering pose a formidable challenge. The present scenario of machine learning research in Materials Science has a clear lacunae, where efficient algorithms are being developed as a separate endeavour, while such methods are being applied as ‘black-box’ models by others. The present article aims to discuss pertinent issues related to the development and application of machine learning algorithms for various aspects of multiscale materials modelling. The authors present an overview of machine learning of equivariant properties, machine learning-aided statistical mechanics, the incorporation of ab initio approaches in multiscale models of materials processing and application of machine learning in uncertainty quantification. In addition to the above, the applicability of Bayesian approach for multiscale modelling will be discussed. Critical issues related to the multiscale materials modelling are also discussed.

42 ENGINEERING↗

A universal language for finding mass spectrometry data patterns

Despite being information rich, the vast majority of untargeted mass spectrometry data are underutilized; most analytes are not used for downstream interpretation or reanalysis after publication. The inability to dive into these rich raw mass spectrometry datasets is due to the limited flexibility and scalability of existing software tools. Here, in this study, we introduce a new language, the Mass Spectrometry Query Language (MassQL), and an accompanying software ecosystem that addresses these issues by enabling the community to directly query mass spectrometry data with an expressive set of user-defined mass spectrometry patterns. Illustrated by real-world examples, MassQL provides a data-driven definition of chemical diversity by enabling the reanalysis of all public untargeted metabolomics data, empowering scientists across many disciplines to make new discoveries. MassQL has been widely implemented in multiple open-source and commercial mass spectrometry analysis tools, which enhances the ability, interoperability and reproducibility of mining of mass spectrometry data for the research community.

Damiani, Tito [Czech Academy of Sciences (CAS), Pr↗

Emerging Frameworks for Advancing Scientific Workflows Research, Development, and Education

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2021 lightning talks, which cover four broad topics: (i) libEnsemble, a Python library to coordinate the concurrent evaluation of dynamic ensembles of calculations; (ii) Edu WRENCH, a set of online pedagogic modules that provides simulation-driven hands-on activity in the browser; (iii) VisDict, an envisioned visual dictionary framework that will translate terms, jargon, and concepts between research domains and workflow providers; and (iv) Pegasus Kickstart, a lightweight tool for capturing workflow tasks' performance, including performance metrics from Nvidia GPUs.

Casanova, Henri↗

Novel Proposals for FAIR, Automated, Recommendable, and Robust Workflows

Lightning talks of the Workflows in Support of Large-Scale Science (WORKS) workshop are a venue where the workflow community (researchers, developers, and users) can discuss work in progress, emerging technologies and frameworks, and training and education materials. This paper summarizes the WORKS 2022 lightning talks, which cover five broad topics: data integrity of scientific workflows; a machine learning-based recommendation system; a Python toolkit for running dynamic ensembles of simulations; a cross-platform, high-performance computing utility for processing shell commands; and a meta(data) framework for reproducing hybrid workflows.

Abhinit, Ishan↗

Quantum Machine Learning Applications in High-Energy Physics

Some of the most significant achievements of the modern era of particle physics, such as the discovery of the Higgs boson, have been made possible by the tremendous effort in building and operating large-scale experiments like the Large Hadron Collider or the Tevatron. In these facilities, the ultimate theory to describe matter at the most fundamental level is constantly probed and verified. These experiments often produce large amounts of data that require storing, processing, and analysis techniques that continually push the limits of traditional information processing schemes. Thus, the High-Energy Physics (HEP) field has benefited from advancements in information processing and the development of algorithms and tools for large datasets. More recently, quantum computing applications have been investigated to understand how the community can benefit from the advantages of quantum information science. Nonetheless, to unleash the full potential of quantum computing, there is a need to understand the quantum behavior and, thus, scale up current algorithms beyond what can be simulated in classical processors. In this work, we explore potential applications of quantum machine learning to data analysis tasks in HEP and how to overcome the limitations of algorithms targeted for Noisy Intermediate-Scale Quantum (NISQ) devices.

Delgado, Andrea↗

Architecture for Quantum Time-dependent Circuits (ArQTIC) v1.0

ArQTiC is a domain-specific full-stack software package built for the dynamic simulations of materials on quantum computers. Its main contributions include providing a software library for high-level programming of such simulations on quantum computers, and providing post-processing capabilities that allow users to more efficiently analyze results from the quantum computer. Paired with the power to optimize and execute quantum circuits, ArQTiC opens the field of dynamic materials simulations on quantum computers to a broader community of scientists from a wider range of domain sciences, paving the way for accelerated progress towards physical quantum supremacy.

Bassman, Lindsay↗

Atmospheric Radiation Measurement (ARM) User Facility 2020 Decadal Vision

The Atmospheric Radiation Measurement (ARM) user facility was established in 1989 by the U.S Department of Energy (DOE) Office of Biological and Environmental Research (BER) to provide an observational basis for studying the Earth’s climate. ARM began collecting observations in 1992 and was designated a user facility in 2003. The facility includes a network of extensively instrumented long-term fixed-location observatories and mobile facilities. The ARM facility also includes an aerial component to augment these ground-based measurements. Because of the diversity of in situ and remotely obtained observations, ARM’s data management infrastructure is designed to collect, process, and deliver data to the research community.

54 ENVIRONMENTAL SCIENCES↗

5th International Conference on Plant Synthetic Biology, Bioengineering, and Biotechnology (Final Technical Report)

The 5th International Conference on Plant Synthetic Biology, Bioengineering, and Biotechnology will be held virtually from November 15 to 17, 2021. The meeting is organized by the American Institute of Chemical Engineers (AIChE), which has an excellent and long-standing record convening scientific conferences and events. This conference has been held annually since 2016 and it is expected to as successful as previous conferences. The planned sessions featured BER-relevant topics including mew technologies, bioenergy, bioproducts and materials, plant metabolic engineering, crops for future climates, and biosafety. The event brought together scientists and engineers from universities, industry, and government working in all aspects of plant synthetic biology, plant bioengineering and plant biotechnology. The conference provided a forum for leading scientists to interact with new investigators and students and engage in discussions on the latest scientific advances and technology developments in plant synthetic biology and genome engineering. The organizing committee and meeting participants include diverse members of the BER research community.

59 BASIC BIOLOGICAL SCIENCES↗

Developing New Polymeric Powder Feedstocks for Selective Laser Sintering: Emphasizing Particle Size and Shape

Although selective laser sintering is considered a major player in the additive manufacturing community, significant limitations exist when it comes to processing the polymeric powder feedstocks in the laser sintering machine. While these limitations – such as inadequate and uneven heating and complex thermal phenomena leading to curling and shrinkage – cannot be ignored and are being addressed in the community, it is also vitally important to turn our attention to the expansion of commercially available powder feedstocks. A major drawback of SLS is the lack of available feedstocks. At Los Alamos National Laboratory, a primary desire for advancement in the manufacturing or development of new feedstocks lies in the nuclear weapons applications program. New feedstocks with greater thermal stability and performance would provide the opportunity for insertion of production parts, rather than just prototype parts. Additionally, the ability to print with so-called commodity polymers like polyethylene and polypropylene poses great economic advantages for prototyping and production of large batches of parts. However, a gap exists between the Lab’s needs and what is commercially available – a gap which could be filled by collaboration with the broader industrial sector. Furthermore, connecting with and building relationships with industry partners allows for greater control and input in the developmental process of new powders. This would provide reliable feedstocks, improved quality assurance, and overall higher performance of processes across the additive manufacturing community.

36 MATERIALS SCIENCE↗

Distinguished honors for LANL ASC program associates: E.O. Lawrence Awards and Laboratory Fellow Appointments

LANL ASC program associates have been honored as recipients of highly competitive scientific achievement awards. Luis Chacon and Dana Dattelbaum received DOE E.O. Lawrence awards in 2021 and 2020, respectively. Tim Germann, Lin Yin, Ricardo Lebensohn and Hui Li were four of nine LANL Laboratory Fellows appointed for membership in 2022. Each of these awardees has been an influential technical leader in computational sciences impacting both the ASC program and international scientific communities.

97 MATHEMATICS AND COMPUTING↗

Possible routes to a strong science case for a joint CLEoPATRA-Roman microlensing survey

The Contemporaneous LEnsing Parallax and Autonomous TRansient Array (CLEoPATRA) is a mis sion concept for a space-based microlensing survey, proposed to enhance science for the Roman Space Telescope (RST) microlensing survey. From CLEoPATRA’s planned vantage point in geosynchronous equatorial orbit (GEO), it will observe microlensing events simultaneously and from a different point of view to RST at L2. This joint L2-GEO observation baseline gives a projected angular separation of order the size of the characteristic angular lensing scale of Free-Floating-Planets (FFPs) in the Galaxy, making it powerful for constraining FFP properties. We find that a strong science case will demonstrate which parts of the FFP parameter space a joint RST-CLEoPATRA survey will give lead ing lens constraints compared with competing ground- and space- based RST observatory companions (e.g., PRIME, Euclid). Both the simulations and framework that connect telescope capabilities to physical constraints already exist for RST FFPs and can be used to demonstrate the power of joint RST-CLEoPATRA survey, with the addition of a simulated CLEoPATRA event blending distribution. Population-level FFP constraints could also be calculated by adapting ongoing black hole microlensing research at Lawrence Livermore National Laboratory. We also find that considering CLEoPATRA as a third space-based observatory (in addition to RST and Euclid/PRIME), which will break microlensing degeneracies leading to unambiguous FFP constraints, is worth investigating as part of a science case. Finally, we highlight possible auxiliary CLEoPATRA science cases including relieving tension between the RST Core Community Surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

Space-Time Quantum Information from the Entangled States of Magnetic Molecule (STI Product)

This collaborative project combines synthesis, measurement, and theory by three faculty members at the Eddleman Quantum Institute of UC Irvine to effectively investigate the quantum properties of molecules in the space, time, and frequency domains. Through synthetic chemistry, molecules are tailored for their magnetic and coherent properties. By combining femtosecond (fs) terahertz (THz) light and a continuous wave (cw) THz laser with a low temperature scanning tunneling microscope (STM), quantum phenomena are probed with simultaneous femtosecond temporal and atomic-scale spatial resolution. In particular, the invention of the quantum superposition microscope (QSM) advances quantum sensing for enhanced spectroscopy and imaging capabilities. Coupling theory to the experimental efforts offers a deeper understanding and predictive power for the molecular systems. The phenomena of superposition, entanglement, and coherence is central to quantum information science and can be realized in qubit states. Many systems can be modeled by a double-well potential in which two levels are formed in the two lowest energy states interacting with the environment and external radiation. In focusing on molecules as two-level systems, the underlying expectation is that their tunable composition and structure allows an effective parameter space to optimize their use as qubits for quantum sensing and computing. The THz radiation induces the superposition between the two states, appearing as temporal oscillations that damp in amplitude. Enhanced spectroscopy and imaging in the time and frequency domains is achieved through the extreme sensitivity of the frequency and damping of coherence of two-level systems to its environment. A single hydrogen molecule trapped in the STM tunneling gap experiences a double-well potential and absorption of THz femtosecond pulses of light creates the superposition of its two levels, appearing as damped oscillations in the light induced direct current (DC). The oscillation frequency depends sensitively on the electric field distribution of the copper nitride (Cu 2 N) surface, through the Stark effect, and associated with the different charge distributions at the copper and nitrogen sites and in between. This QSM can resolve variation in the surface electric field with 0.02 nanometer resolution. In addition, the single hydrogen molecule entaes with nearby hydrogen molecules as seen in the avoided level crossings of energy (oscillation frequency) versus the voltage across the tunneling gap. Thus, the first application of the QSM senses and images the surface electric field at the atomic scale. Results from this project advance fundamental understanding of quantum phenomena, develop novel synthesis, measurement, and theory, provide the knowledge foundation for molecule-based qubits and sensing that enable the development of the QSM and emergent technologies. This project trained researchers in quantum information science, extended knowledge in classrooms, and outreached to the community.

47 OTHER INSTRUMENTATION↗

Refining the representations of high-latitude surface-atmosphere radiative coupling in the E3SM (Final project report)

Over the course of this project, we have successfully carried out proposed studies and reported our findings in leading peer-reviewed journals and national/international conferences. So far, we have published 7 peer-reviewed articles reporting these findings and contributed to 1 additional peer-reviewed article. One additional manuscript resulting from this project is currently under review. We have made 22 presentations at national and international conferences about the results from this project. We have also given 3 presentations at the E3SM all-hands or PI meetings to update the E3SM community on our results.

54 ENVIRONMENTAL SCIENCES↗

SeaWiFS technical report series. Volume 20: The SeaWiFS bio-optical archive and storage system (SeaBASS), part 1

This document provides an overview of the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Bio-Optical Archive and Storage System (SeaBASS), which will serve as a repository for numerous data sets of interest to the SeaWiFS Science Team and other approved investigators in the oceanographic community. The data collected will be those data sets suitable for the development and evaluation of bio-optical algorithms which include results from SeaWiFS Intercalibration Round-Robin Experiments (SIRREXs), prelaunch characterization of the SeaWiFS instrument by its manufacturer -- Hughes/Santa Barbara Research Center (SBRC), Marine Optical Characterization Experiment (MOCE) cruises, Marine Optical Buoy (MOBY) deployments and refurbishments, and field studies of other scientists outside of NASA. The primary goal of the data system is to provide a simple mechanism for querying the available archive and requesting specific items, while assuring that the data is made available only to authorized users. The design, construction, and maintenance of SeaBASS is the responsibility of the SeaWiFS Calibration and Validation Team (CVT). This report is concerned with documenting the execution of this task by the CVT and consists of a series of chapters detailing the various data sets involved. The topics presented are as follows: 1) overview of the SeaBASS file architecture, 2) the bio-optical data system, 3) the historical pigment database, 4) the SIRREX database, and 5) the SBRC database.

Hooker, Stanford B.↗