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2019 Computing Sciences Strategic Plan

Computing has transformed nearly every aspect of scientific inquiry — across disciplines and across scales — from the behavior of subatomic particles to the formation of structures in the early universe, from the assembly of the human genome to the evolution of earth systems. Over the past two decades, computing has become an integral part of how Berkeley Lab is “Bringing Science Solutions to the World.” Advances in computing and mathematics have been key, with new mathematical models of complex physical phenomena, new methods for analyzing complex data, new algorithms for accuracy and scaling and sophisticated software systems that encapsulate these techniques into open, reusable tools. The performance of NERSC computers and the ESnet network have grown by several orders of magnitude, along with our understanding of how to map scientific computations and workflows onto these systems. From research to facility operations, the passion, talent and dedication of the Computing Sciences Area staff has been the cornerstone of our success. The plan outlined in this document describes the next step in a journey to expand the influence and impact of our efforts, building an increasingly connected global enterprise for science that places more powerful instruments in the hands of scientists, along with more powerful methods and tools for modeling, analysis and prediction.

97 MATHEMATICS AND COMPUTING↗

A Survey of Complex Object Technologies for Digital Libraries

Many early web-based digital libraries (DLs) had implicit assumptions reflected in their architecture that the unit of focus in the DL (frequently "reports" or "e-prints") would only be manifested in a single, or at most a few, common file formats such as PDF or PostScript. DLs have now matured to the point where their contents are commonly no longer simple files. Complex objects in DLs have emerged from in response to various requirements, including: simple aggregation of formats and supporting files, bundling additional information to aid digital preservation, creating opaque digital objects for e-commerce applications, and the incorporation of dynamic services with the traditional data files. We examine a representative (but not necessarily exhaustive) number of current and recent historical web-based complex object technologies and projects that are applicable to DLs: Aurora, Buckets, ComMentor, Cryptolopes, Digibox, Document Management Alliance, FEDORA, Kahn-Wilensky Framework Digital Objects, Metadata Encoding & Transmission Standard, Multivalent Documents, Open eBooks, VERS Encapsulated Objects, and the Warwick Framework.

Nelson, Michael L.↗

The Milky Way’s stellar streams and globular clusters do not align in a Vast Polar Structure

ABSTRACT There is increasing evidence that a substantial fraction of Milky Way satellite galaxies align in a rotationally supported plane of satellites, a rare configuration in cosmological simulations of galaxy formation. It has been suggested that other Milky Way substructures (namely young halo globular clusters and stellar/gaseous streams) similarly tend to align with this plane, accordingly dubbed the Vast Polar Structure (VPOS). Using systemic proper motions inferred from Gaia data, we find that globular cluster orbital poles are not clustered in the VPOS direction, though the population with the highest VPOS membership fraction is the young halo clusters (∼30 per cent). We additionally provide a current census of stellar streams, including new streams discovered using the Dark Energy Survey and Gaia data sets, and find that stellar stream normals are also not clustered in the direction of the VPOS normal. We also find that, based on orbit modelling, there is a likely association between NGC 3201 and the Gjöll stellar stream and that, based on its orbital pole, NGC 4147 is likely not a Sagittarius globular cluster. That the Milky Way’s accreted globular clusters and streams do not align in the same planar configuration as its satellites suggests that the plane of satellites is either a particularly stable orbital configuration or a population of recently accreted satellites. Neither of these explanations is particularly likely in light of other recent studies, leaving the plane of satellites problem as one of the more consequential open problems in galaxy formation and cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

Survey of Use Cases and Scenarios on the Open Energy Data Initiative Solar Systems Integration (OEDI SI) Platform

The Open Energy Data Initiative Solar Systems Integration (OEDI SI) Data and Modeling Platform offers a comprehensive set of use cases tailored for power systems analysis. Each use case is centered around a specific power system analysis problem, supported by composite input data and reference algorithms. These composite input datasets are meticulously assembled using OEDI SI's data preprocessing tools, which integrate raw data from various sources. The primary objectives of the OEDI SI Platform include facilitating access to composite input data through widely accepted input/output formats and verified results. This accessibility enables power system network researchers and developers to validate their algorithms and showcase their applications' capabilities to the broader community. Moreover, the platform strives to promote reproducible, robust, replicable, and generalizable solar systems integration research.

14 SOLAR ENERGY↗

October Cloud Increases Over the Arctic Ocean as Observed by MISR and CALIPSO

The Beaufort and East Siberian Sea (BESS) shows a large increase in surface air temperature (SAT) in the recent decade for months of Sep-Nov, and NASA's Terra satellite have provided valuable measurements for this important decade of the intensified Arctic warming. In particular, MISR data since 2000 and CALIPSO cloud measurements since 2006 reveal a significant increase of low cloud cover in October, which is largest in the daylight Arctic months (March-October). Causes of the warming remain unclear; but increased absorption of summer solar radiation and autumn low cloud formation have been suggested as a positive ice-temperature-cloud feedback in the Arctic. The observed increase of low cloud cover supports the theorized positive ice-temperature-cloud feedback, whereby more open water in the Arctic Ocean increases summer absorption of solar radiation, and subsequent evaporation, which leads to more low clouds in autumn. Trapping longwave radiation, these clouds effectively lengthen the melt season and reduce perennial ice pack formation, making sea ice more vulnerable to the next melt season

Wu, Dong L.↗

Protocol for Communication Networking for Formation Flying

An application-layer protocol and a network architecture have been proposed for data communications among multiple autonomous spacecraft that are required to fly in a precise formation in order to perform scientific observations. The protocol could also be applied to other autonomous vehicles operating in formation, including robotic aircraft, robotic land vehicles, and robotic underwater vehicles. A group of spacecraft or other vehicles to which the protocol applies could be characterized as a precision-formation- flying (PFF) network, and each vehicle could be characterized as a node in the PFF network. In order to support precise formation flying, it would be necessary to establish a corresponding communication network, through which the vehicles could exchange position and orientation data and formation-control commands. The communication network must enable communication during early phases of a mission, when little positional knowledge is available. Particularly during early mission phases, the distances among vehicles may be so large that communication could be achieved only by relaying across multiple links. The large distances and need for omnidirectional coverage would limit communication links to operation at low bandwidth during these mission phases. Once the vehicles were in formation and distances were shorter, the communication network would be required to provide high-bandwidth, low-jitter service to support tight formation-control loops. The proposed protocol and architecture, intended to satisfy the aforementioned and other requirements, are based on a standard layered-reference-model concept. The proposed application protocol would be used in conjunction with conventional network, data-link, and physical-layer protocols. The proposed protocol includes the ubiquitous Institute of Electrical and Electronics Engineers (IEEE) 802.11 medium access control (MAC) protocol to be used in the datalink layer. In addition to its widespread and proven use in diverse local-area networks, this protocol offers both (1) a random- access mode needed for the early PFF deployment phase and (2) a time-bounded-services mode needed during PFF-maintenance operations. Switching between these two modes could be controlled by upper-layer entities using standard link-management mechanisms. Because the early deployment phase of a PFF mission can be expected to involve multihop relaying to achieve network connectivity (see figure), the proposed protocol includes the open shortest path first (OSPF) network protocol that is commonly used in the Internet. Each spacecraft in a PFF network would be in one of seven distinct states as the mission evolved from initial deployment, through coarse formation, and into precise formation. Reconfiguration of the formation to perform different scientific observations would also cause state changes among the network nodes. The application protocol provides for recognition and tracking of the seven states for each node and for protocol changes under specified conditions to adapt the network and satisfy communication requirements associated with the current PFF mission phase. Except during early deployment, when peer-to-peer random access discovery methods would be used, the application protocol provides for operation in a centralized manner.

Jennings, Esther↗

Nucleation Behavior of Oxygen-Acetylene Torch-Produced Diamond Films

A mechanism is presented for the nucleation of diamond in the combustion flame environment. A series of six experiments and two associated simulations provide results from which the mechanism was derived. A substantial portion of the prior literature was reviewed and the data and conclusions from the previous experimenters were found to support the proposed mechanism. The nucleation mechanism builds on the work of previous researchers but presents an approach to nucleation in a detail and direction not fully presented heretofore. This work identifies the gas phase as the controlling environment for the initial formation steps leading to nucleation. The developed mechanism explains some of the difficulty which has been found in producing single crystal epitaxial films. An experiment which modified the initial gas phase precursor using methane and carbon monoxide is presented. Addition of methane into the precursor gases was found to be responsible for pillaring of the films. Atomic force microscopy surface roughness data provides a reasonable look at suppression of nucleation by carbon monoxide. Surface finish data was taken on crystals which were open to the nucleation environment and generally parallel to the substrate surface. The test surfaces were measured as an independent measure of the instantaneous nucleation environent. A gas flow and substrate experiment changed the conditions on the surface of the sample by increasing the gas flow rate while remaining on a consistent point of the atomic constituent diagram, and by changing the carbide potential of the substrate. Two tip modification experiments looked at the behavior of gas phase nucleation by modifying the shape and behavior of the flame plasma in which the diamond nucleation is suspected to occur. Diamond nucleation and growth was additionally examined using a high-velocity oxygen fuel gun and C3H6 as the fuel gas phase precursor with addition of carbon monoxide gas 01 addition of liquid toluene.

Roberts, F. E.↗

EOSDIS Archive & Data Stewardship

NASA’s Earth Observing System Data and Information System’s (EOSDIS) was built to archive and distribute earth science data from flight and research programs. At the close of FY2020, the data collection had grown to over 42 petabytes distributed across the US. This presentation describes fundamentals associated with managing a free and open archive of this size for a worldwide, multi-discipline user community. The presentation is prepared for the Committee on Earth Observation Satellites (CEOS), which strives to enhance international coordination and data exchange and to optimize societal benefit. The Working Group on Information System and Services (WGISS) is a forum within CEOS for the collaboration with other international and domestic agencies io the development of Earth observation data archives, systems and services. This presentation reviews the construct of the EOSDIS archives, formats for long term archive, preservation of appropriate data and documents, and challenges facing the community.

earth science↗

VotE-Dams: a compilation of global dams' locations and attributes (v1)

This dataset represents a compilation of two global and three USA-specific datasets of dam locations and their attributes. The major hurdle toward developing this compilation was the identification of duplicates within the source datasets, especially given the variable precision of dam location coordinates. The most immediately-useful product in this dataset is a spreadsheet (VotE-Dams_v1.csv) that documents the unique dams found across the datasets, their coordinates, and their ids within the respective source datasets. We do not reproduce the source datasets (GRaND, GOODD, GeoDAR, NID, and EHA) here, but their download locations are provided in the README files ('Overview' tab). Some of the source datasets are provided as shapefiles, which require geospatial data software to open (e.g. QGIS/ArcGIS for graphical display, geopandas for Python, rgdal for R, many others freely available). The provided README documents metadata of the source datasets and provides attribute-linking information (i.e. matches attributes among various source datasets that contain the same, or similar, information but have different names). Note that the README is provided as both .xslx and a collection of .csvs (one per tab in the .xslx file). We suggest using the .xlsx version that preserves images, formatting, and sheets. .xlsx files can be viewed using (free) Google Docs or Microsoft Excel.Finally, we provide Technical Documentation.pdf that describes the procedures used to identify unique and duplicate dams.The title of this dataset refers to our 'Veins of the Earth' (VotE) project, which seeks to provide a flexible, scale-free representation of the Earth's river networks. Dams are a critical component of VotE as they heavily influence flows throughout river networks.

54 ENVIRONMENTAL SCIENCES↗

Dynamic IT Security Database and Analytics for Launch Control Systems Software

During the Summer 2020 session, I worked with intern Destani S. Van Arsdalen of EGS Software. Together, we co-created a tool to aid the dynamic investigation, updated over time,of the security compliance of LCS COTS and open source software. We originally planned touse spreadsheet software for management and analysis, but through this exploratoryproject, chose to use Python and JSON after receiving feedback on our project’s current anddesired capabilities at that time.At first, the project was solely designed to help on-board new COTS software, based on aquestionnaire that could be filled out for each software package. This, combined with usingthe spreadsheet application’s web-query capabilities to fetch information from the NVD,allowed presentation and analytics cells to automatically populate as elements of themanually-filled questionnaire changed. While this system was promising, we decided tochange technologies for a few reasons. In the spreadsheet, single cells could not hold complexdata like arrays and objects. The automatic population of cells and dynamic updates made itdifficult to manage and add new features. And finally, it had limited extensibility sinceadding new software required significant understanding of how both the spreadsheet wasconstructed, and the more obscure, proprietary scripting languages packaged with it.The pivot to a standard computer science database language of JSON, aided by thescripting capabilities of Python, greatly helped to improve the project’s functionality. First,and most importantly, the script’s import and analysis of database data is easilyreproducible. Additional data analysis can be modularly added without requiringmodification of the script and is capable of routine scheduling. The revised process can besplit into three parts. First, the conversion of LCS asset and software documentation into theJSON hierarchical database format. Second, the merging of this database with the NVD,forming a new data structure, using CPEs of the CVE object as a linking element betweenthem. And third, the automatically performed analytics and analysis of the combined data,in a modular and extensible format, to produce better informed business decisions. The outputted graphs, for example, are automatically generated by the Python script inconnection with the combined database. This allows updated graphs and any analytics to be re-rendered automatically following updates to the LCS’s initial asset documentation. Afinal report can then be programmatically and easily constructed from these sources to allow fully reproducible metrics for heavily evidenced risk management decisions.

it↗

Chemical Blast Standard (1 kg)

Chemical explosions create blast waves with large overpressure disturbances. It is important to develop a standard blast model based on data to accurately predict acoustic blast-wave amplitudes near detonations and invert for explosion energy from distant observations of blast-wave signals. However, open data from large, controlled chemical explosions with reliable ground truth can be challenging to find. The lack of access to such data could limit the number of contributions to related research and potentially stifle the rate of discoveries or validation of existing models. Here, to address these data scarcity problem, we have curated and compiled a standardized set of 817 blast-wave waveforms from 19 distinct high-explosive events. The blast-wave waveforms are standardized to a 1 kg trinitrotoluene explosion using scaling laws and corrections for location effects. A brief overview of the dataset is presented along with explosion feature models as well as recommendations for extracting explosion features. The resulting dataset is distributed to an open repository in both Seismic Analysis Code and pandas DataFrame formats containing the waveforms, the scaled distances, and the sample rates.

58 GEOSCIENCES↗

WELLBASE - An Interactive Platform for Wellbore Material Assessment

This project seeks to build an open-source wellbore material data repository with adequate material performance and contextual data to support Geological Carbon Storage (GCS). By appropriately evaluating the data types as mentioned earlier made available by the WELLBASE tool, stakeholders can make more informed decisions regarding well selections, risk assessment, and economic analysis for geologic carbon storage projects. Advanced Natural Language Processing models and other custom python scripts will be deployed in an automated process to extract unstructured data from documents, reports, and web applications and subsequently parse to more usable formats. The processed data will then be integrated into a robust and comprehensive database architecture, optimizing data accessibility, and usability for analytical purposes. The final data products will be accessible through a user-friendly visualization platform that will allow users to query and visualize the data, as well as download data in usable formats.

Tetteh, Daniel A.↗

The Journal of Open Source Software (JOSS): Bringing Open-Source Software Practices to the Scholarly Publishing Community for Authors, Reviewers, Editors, and Publishers

Open-source software (OSS) is a critical component of open science, but contributions to the OSS ecosystem are systematically undervalued in the current academic system. The Journal of Open Source Software (JOSS) contributes to addressing this by providing a venue (that is itself free, diamond open access, and all open-source, built in a layered structure using widely available elements/services of the scholarly publishing ecosystem) for publishing OSS, run in the style of OSS itself. A particularly distinctive element of JOSS is that it uses open peer review in a collaborative, iterative format, unlike most publishers. Additionally, all the components of the process—from the reviews to the papers to the software that is the subject of the papers to the software that the journal runs—are open. We describe JOSS’s history and its peer review process using an editorial bot, and we present statistics gathered from JOSS’s public review history on GitHub showing an increasing number of peer reviewed papers each year. We discuss the new JOSSCast and use it as a data source to understand reasons why interviewed authors decided to publish in JOSS. JOSS’s process differs significantly from traditional journals, which has impeded JOSS’s inclusion in indexing services such as Web of Science. In turn, this discourages researchers within certain academic systems, such as Italy’s, which emphasize the importance of Web of Science and/or Scopus indexing for grant applications and promotions. JOSS is a fully diamond open-access journal with a cost of around US$\$$5 per paper for the 401 papers published in 2023. The scalability of running JOSS with volunteers and financing JOSS with grants and donations is discussed.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Celestial Mapping System and Digital Lunar Library Initiative

We are preparing to create an interactive, global 3D lunar environment with integrated dataset and AI/ML tools to provide unique value to mission planners, scientists and the entire lunar community. This lunar environment will be based on NASA Ames Celestial Mapping System (CMS) [1] and Digital Lunar Library (DLL) Initiative. CMS provides a 3D virtual Lunar Globe with extensive user friendly tool sets, that include high resolution terrain visualization, elevation profiles, measurement kits, slope analysis, path optimization, line of sight analysis, equipment planning and placement tools and many other functionalities [1]. It has a thick client with less overhead to access hardware resources. This allows features such as terrain profiling and distance calculations to be performed on the client and on the fly. The application is developed to provide situational and domain awareness on the Lunar surface, planning capabilities for equipment placements and traverse path optimization. As data becomes available, CMS has the capabilities to integrate data sets that change dynamically in real-time, which will be useful for monitoring satellites and remotely-sensed data on the Lunar surface. CMS supports importing synthetic features in a variety of 3D, 2D, vector and raster formats. In the future, these capabilities will be enhanced by incorporating AI/ML tools and a plug-in architecture to enable customization by the user groups. With the help of DLL we will be able to : 1) Amplify the value of lunar information with AI-powered data enhancements 2) Acquire and integrate lunar data with AI-assisted georectification and homogenization 3) Analyze lunar data with advanced 3D visualization, intelligent search-by-example 4) Apply lunar data insights to specific use cases with an open plug-in architecture. The CMS-DLL initiative will have several potential use cases for NASA and the lunar community in general, including subsurface lava tube visualization and analysis, soil analysis, in-situ lunar resource visualization and representation on 3D globe, and data analytics for utilization. REFERENCES: [1] https://celestial.arc.nasa.gov/

3D Globe↗

Kamodo: Simplifying Model Data Access and Utilization

To address the lack of user-friendly software needed to simplify the utilization of model data across Heliophysics, the Community Coordinated Modeling Center (CCMC) at NASA’s Goddard Space Flight Center has developed a model-agnostic method via Kamodo for users to easily access and utilize model data in their workflows. By abstracting away the broad range of file formats and the intricacies of interpolation on specialized grids, this approach significantly lowers the barrier to model data access and utilization for the community while adding exciting new capabilities to their tool boxes. This paper describes the direct interfaces to the model data, called model readers, and a basic introduction on how to use them. Additionally, we detail the planned approach for including custom interpolation codes, and include current progress on specialized visualization developments. The CCMC is maintaining Kamodo as an official NASA open-sourced software to enable and encourage community collaboration.

Heliophysics↗

Hierarchical Speed Planner for Automated Vehicles: A Framework for Lagrangian Variable Speed Limit in Mixed-Autonomy Traffic

Here, this article presents a novel hierarchical speed planning framework for variable speed limits in mixed-autonomy traffic environments, leveraging server-side macroscopic control and vehicle-side microscopic execution. The framework integrates real-time traffic state estimation (TSE) and reinforcement learning (RL)-based control to mitigate congestion and improve traffic flow. A TSE enhancement module combines macroscopic data from sources like INRIX with high-resolution observations from connected autonomous vehicles (CAVs), enabling predictive modeling to address latency and noise. The target speed design module employs kernel smoothing and a buffer zone strategy to optimize traffic density and flow around bottlenecks. The proposed system was validated in the largest open-road test to date with 100 CAVs, demonstrating an overall 8% traffic density decrease, with a specific decrease of 7% upstream, 10% downstream, and a 52% decrease during the congestion formation phase at bottlenecks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Pseudogap and Fermi arc induced by Fermi surface nesting in a centrosymmetric skyrmion magnet

Skyrmions in noncentrosymmetric materials are believed to occur due to the Dzyaloshinskii-Moriya interaction. By contrast, the skyrmion formation mechanism in centrosymmetric materials remains elusive. Here, in this work, we reveal the intrinsic electronic structure of the centrosymmetric GdRu 2 Si 2 by selectively measuring magnetic domains using angle-resolved photoemission spectroscopy (ARPES). We found robust Fermi surface (FS) nesting, consistent with the magnetic modulation q -vector detected by the previous resonant x-ray scattering measurements. The pseudogap opens at the nested FS portions, which vary for different magnetic domains. The anomalous pseudogap disconnects the FS to generate Fermi arcs with twofold symmetry. These results indicate that the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction plays a decisive role in generating the screw spin modulation responsible for the skyrmion formation in GdRu 2 Si 2 . Furthermore, we demonstrate the flexible nature of magnetism in GdRu 2 Si 2 by manipulating magnetic domains with magnetic field and temperature cyclings, providing potential future applications for data storage and processing devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Parametric entry corridors for lunar/Mars aerocapture missions

Parametric atmospheric entry corridor data are presented for Earth and Mars aerocapture. Parameter ranges were dictated by the range of mission designs currently envisioned as possibilities for the Human Exploration Initiative (HEI). This data, while not providing a means for exhaustive evaluation of aerocapture performance, should prove to be a useful aid for preliminary mission design and evaluation. Entry corridors are expressed as ranges of allowable vacuum periapse altitude of the planetary approach hyperbolic orbit, with chart provided for conversion to an approximate flight path angle corridor at entry interface (125 km altitude). The corridor boundaries are defined by open-loop aerocapture trajectories which satisfy boundary constraints while utilizing the full aerodynamic control capability of the vehicle (i.e., full lift-up or full lift-down). Parameters examined were limited to those of greatest importance from an aerocapture performance standpoint, including the approach orbit hyperbolic excess velocity, the vehicle lift to drag ratio, maximum aerodynamic load factor limit, and the apoapse of the target orbit. The impact of the atmospheric density bias uncertainties are also included. The corridor data is presented in graphical format, and examples of the utilization of these graphs for mission design and evaluation are included.

Ling, Lisa M.↗