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Research in progress in applied mathematics, numerical analysis, fluid mechanics, and computer science

This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics, fluid mechanics, and computer science during the period October 1, 1993 through March 31, 1994. The major categories of the current ICASE research program are: (1) applied and numerical mathematics, including numerical analysis and algorithm development; (2) theoretical and computational research in fluid mechanics in selected areas of interest to LaRC, including acoustics and combustion; (3) experimental research in transition and turbulence and aerodynamics involving LaRC facilities and scientists; and (4) computer science.

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Networking Technologies Enable Advances in Earth Science

This paper describes an experiment to prototype a new way of conducting science by applying networking and distributed computing technologies to an Earth Science application. A combination of satellite, wireless, and terrestrial networking provided geologists at a remote field site with interactive access to supercomputer facilities at two NASA centers, thus enabling them to validate and calibrate remotely sensed geological data in near-real time. This represents a fundamental shift in the way that Earth scientists analyze remotely sensed data. In this paper we describe the experiment and the network infrastructure that enabled it, analyze the data flow during the experiment, and discuss the scientific impact of the results.

Johnson, Marjory↗

Centrality dependence of Lévy-stable two-pion Bose-Einstein correlations in $\sqrt{𝑠{𝑁⁢𝑁}}$ = 200 GeV Au + Au collisions

The PHENIX experiment measured the centrality dependence of two-pion Bose-Einstein correlation functions in $\sqrt{𝑠{𝑁⁢𝑁}}$ = 200 GeV Au + Au collisions at the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. The data are well represented by Lévy-stable source distributions. The extracted source parameters are the correlation-strength parameter 𝜆, the Lévy index of stability 𝛼, and the Lévy-scale parameter 𝑅 as a function of transverse mass 𝑚 𝑇 and centrality. The 𝜆⁡(𝑚 𝑇 ) parameter is constant at larger values of 𝑚 𝑇 , but decreases as 𝑚 𝑇 decreases. The Lévy-scale parameter 𝑅⁡(𝑚 𝑇 ) decreases with 𝑚 𝑇 and exhibits proportionality to the length scale of the nuclear overlap region. The Lévy exponent 𝛼⁡(𝑚 𝑇 ) is independent of 𝑚 𝑇 within uncertainties in each investigated centrality bin, but shows a clear centrality dependence. At all centralities, the Lévy exponent 𝛼 is significantly different from that of Gaussian (𝛼 = 2) or Cauchy (𝛼 = 1) source distributions. Comparisons to the predictions of Monte-Carlo simulations of resonance-decay chains show that, in all but the most peripheral centrality class (50%–60%), the obtained results are inconsistent with the measurements, unless a significant reduction of the in-medium mass of the 𝜂′ meson is included. Finally, in each centrality class, the best value of the in-medium 𝜂′ mass is compared to the mass of the 𝜂 meson, as well as to several theoretical predictions that consider restoration of U 𝐴⁢ (1) symmetry in hot hadronic matter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Embedded Ferroelectric Nanoclusters can drive Polarization Reversal in a Non-Ferroelectric Polar Film via the Proximity Effect

Heterogeneous nucleation from defects dominates the electric field required for polarization switching of ferroelectrics. Here, we consider the switching of a nominally non-switchable polar thin film of AlN due to the proximity effect arising from embedded ferroelectric nanoclusters of Al 1-x Sc x N. Using a Landau-Ginzburg-Devonshire thermodynamic approach and finite element modeling, we study the influence of nanocluster shape on polarization switching and domain nucleation emerging in AlN. The ferroelectric nanocluster boundary is modeled as a thin layer transitioning from Al 1-x Sc x N to AlN. We analyze the conditions under which polarization switching in the AlN film occurs at coercive fields significantly lower than its dielectric breakdown field. In the presence of spike-like Al 1-x Sc x N nanoclusters, the proximity effect enables switching of the spontaneous polarization in AlN and significantly reduces the corresponding coercive field. The internal field, which is depolarizing inside the AlN (due to its larger spontaneous polarization) and polarizing within the ferroelectric Al 1-x Sc x N nanoclusters (due to its smaller spontaneous polarization), lowers the potential barrier in the clusters and nucleates nanodomains at the Al 1-x Sc x N-AlN interface, forming localized regions of reversed polarization. Proximity effect can thus provide a pathway towards "thawing" previously "frozen" ferroelectrics through engineered nucleation for memory, actuation and optical technologies.

36 MATERIALS SCIENCE↗

Dissolved Organic Carbon in Coastal Waters: Global Patterns, Stocks and Environmental Physical Controls

Abstract Dissolved organic carbon (DOC) in coastal waters is integral to biogeochemical cycling, but global and regional drivers of DOC are still uncertain. In this study we explored spatial and temporal differences in DOC concentrations and stocks across the global coastal ocean, and how these relate to temperature and salinity. We estimated a global median coastal DOC stock of 3.15 Pg C (interquartile range (IQR) = 0.85 Pg C), with median DOC concentrations being 2.2 times higher than in open ocean surface waters. Globally and seasonally, salinity was the main driver of DOC with concentrations correlated negatively with salinity, without a clear relationship to temperature. DOC concentrations and stocks varied with region and season and this pattern is likely driven by riverine inputs of DOC and nutrients that stimulate coastal phytoplankton production. Temporally, high DOC concentrations occurred mainly in months with high freshwater input, with some exceptions such as in Eastern Boundary Current margins where peaks are related to primary production stimulated by nutrients upwelled from the adjacent ocean. No spatial trend between DOC and temperature was apparent, but many regions (19 out of 25) had aligned peaks of seasonal temperature and DOC, related to increased phytoplankton production and vertical stratification at high temperatures. Links of coastal DOC with salinity and temperature highlight the potential for anthropogenic impacts to alter coastal DOC concentration and composition, and thereby ecosystem status.

Lønborg, Christian [Section for Marine Diversity a↗

Navigating the Noise: Bringing Clarity to ML Parameterization Design With O $\boldsymbol{\mathcal{O}}$(100) Ensembles

Abstract Machine‐learning (ML) parameterizations of subgrid processes (here of turbulence, convection, and radiation) may one day replace conventional parameterizations by emulating high‐resolution physics without the cost of explicit simulation. However, uncertainty about the relationship between offline and online performance (i.e., when integrated with a large‐scale general circulation model) hinders their development. Much of this uncertainty stems from limited sampling of the noisy, emergent effects of upstream ML design decisions on downstream online hybrid simulation. Our work rectifies the sampling issue via the construction of a semi‐automated, end‐to‐end pipeline for size ensembles of hybrid simulations, revealing important nuances in how systematic reductions in offline error manifest in changes to online error and online stability. For example, removing dropout and switching from a Mean Squared Error to a Mean Absolute Error loss both reduce offline error, but they have opposite effects on online error and online stability. Other design decisions, like incorporating memory, converting moisture input from specific humidity to relative humidity, using batch normalization, and training on multiple climates do not come with any such compromises. Finally, we show that ensemble sizes of may be necessary to reliably detect causally relevant differences online. By enabling rapid online experimentation at scale, we can empirically settle debates regarding subgrid ML parameterization design that would have otherwise remained unresolved in the noise.

Lin, Jerry [Department of Earth System Sciences Un↗

The 1987 RIACS annual report

The Research Institute for Advanced Computer Science (RIACS) was established at the NASA Ames Research Center in June of 1983. RIACS is privately operated by the Universities Space Research Association (USRA), a consortium of 64 universities with graduate programs in the aerospace sciences, under several Cooperative Agreements with NASA. RIACS's goal is to provide preeminent leadership in basic and applied computer science research as partners in support of NASA's goals and missions. In pursuit of this goal, RIACS contributes to several of the grand challenges in science and engineering facing NASA: flying an airplane inside a computer; determining the chemical properties of materials under hostile conditions in the atmospheres of earth and the planets; sending intelligent machines on unmanned space missions; creating a one-world network that makes all scientific resources, including those in space, accessible to all the world's scientists; providing intelligent computational support to all stages of the process of scientific investigation from problem formulation to results dissemination; and developing accurate global models for climatic behavior throughout the world. In working with these challenges, we seek novel architectures, and novel ways to use them, that exploit the potential of parallel and distributed computation and make possible new functions that are beyond the current reach of computing machines. The investigation includes pattern computers as well as the more familiar numeric and symbolic computers, and it includes networked systems of resources distributed around the world. We believe that successful computer science research is interdisciplinary: it is driven by (and drives) important problems in other disciplines. We believe that research should be guided by a clear long-term vision with planned milestones. And we believe that our environment must foster and exploit innovation. Our activities and accomplishments for the calendar year 1987 and our plans for 1988 are reported.

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National Aeronautics and Space Administration Biological and Physical Research Enterprise Strategy

As the 21st century begins, NASA's new Vision and Mission focuses the Agency's Enterprises toward exploration and discovery.The Biological and Physical Research Enterprise has a unique and enabling role in support of the Agency's Vision and Mission. Our strategic research seeks innovations and solutions to enable the extension of life into deep space safely and productively. Our fundamental research, as well as our research partnerships with industry and other agencies, allow new knowledge and tech- nologies to bring improvements to life on Earth. Our interdisciplinary research in the unique laboratory of microgravity addresses opportunities and challenges on our home planet as well as in space environments. The Enterprise maintains a key role in encouraging and engaging the next generation of explorers from primary school through the grad- uate level via our direct student participation in space research.The Biological and Physical Research Enterprise encompasses three themes. The biological sciences research theme investigates ways to support a safe human presence in space. This theme addresses the definition and control of physiological and psychological risks from the space environment, including radiation,reduced gravity, and isolation. The biological sciences research theme is also responsible for the develop- ment of human support systems technology as well as fundamental biological research spanning topics from genomics to ecologies. The physical sciences research theme supports research that takes advantage of the space environment to expand our understanding of the fundamental laws of nature. This theme also supports applied physical sciences research to improve safety and performance of humans in space. The research partnerships and flight support theme establishes policies and allocates space resources to encourage and develop entrepreneurial partners access to space research.Working together across research disciplines, the Biological and Physical Research Enterprise is performing vital research and technology development to extend the reach of human space flight.

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Langley's DEVELOP Team Applies NASA's Earth Observations to Address Environmental Issues Across the Country and Around the Globe

The DEVELOP National Program was established over a decade ago to provide students with experience in the practical application of NASA Earth science research results. As part of NASA's Applied Sciences Program, DEVELOP focuses on bridging the gap between NASA technology and the public through projects that innovatively use NASA Earth science resources to address environmental issues. Cultivating a diverse and dynamic group of students and young professionals, the program conducts applied science research projects during three terms each year (spring, summer, and fall) that focus on topics ranging from water resource management to natural disasters.

Childs, Lauren M.↗

Accelerating Discovery to Deployment: Argonne's Materials Engineering Research Facility (MERF) and Its Role in Scaling Materials Technologies for Water and Resource Solutions

The U.S. Department of Energy (DOE) national laboratories represent a unique class of government‐owned, contractor‐operated research institutions dedicated to conducting research and development (R&D) related activities that address national priorities, supporting and advancing the DOE mission. They play a vital role in sustaining U.S. innovation capacity, stewarding the nation's technical base, and nurturing science and technologies. In this perspective, we highlight the processing science and scaleup capabilities of the Materials Engineering Research Facility (MERF) at DOE's Argonne National Laboratory to demonstrate how DOE National Laboratories bridge fundamental science and applied technology development to accelerate deployment. Case studies are presented on selective membranes for critical mineral recovery, sensors for per‐ and polyfluoroalkyl substances (PFAS) detection, surface functionalization via atomic layer deposition (ALD) and sequential infiltration synthesis (SIS), and lithium recovery from battery recycling waste streams using a novel electrodialysis process. These examples underscore MERF's role in translating innovative technologies into practical solutions for renewable water and critical resource recovery, which also leverage Argonne's analytical and computational capabilities. This perspective also outlines mechanisms for collaborating with the DOE national laboratories to strengthen partnerships across government, the national laboratories, academia, and industry.

36 MATERIALS SCIENCE↗

Radio Science Concepts and Approaches for Jupiter Icy Moons Orbiter

Radio Science experiments have been conducted on most deep space missions leading to numerous scientific discoveries. A set of concepts and approaches are proposed for the Jupiter Icy Moons Orbiter (JIMO) to apply Radio Science tools to investigate the interior structures of the Galilean Satellites and address key questions on their thermal and dynamical evolution. Measurements are identified that utilize the spacecraft's telecommunication system. Additional instruments can augment these measurements in order to leverage observational synergies. Experiments are also offered for the purpose of investigating the atmospheres and surfaces of the satellites.

Anderson, J. D.↗

Enabling Exchange and Adequate Use of Data for Observation Based Atmospheric Research

Systematic long-term field observations have played a vital role in advancing atmospheric research over the past several decades. The use of these observations has expanded from primarily characterizing atmospheric processes and trends to evaluating satellite measurements, assessing models, and improving air quality forecasts. Consequently, the demand for atmospheric chemistry observational data have dramatically increased in terms of scope and coverage of measurements (i.e., parameters/species, spatiotemporal extent). In addition to high quality measurements, certain data reporting standards need to be agreed to ensure the data can be readily exchanged and are sufficiently documented to enable adequate use in different research activities. To this end, WMO has developed and implemented measurement guidelines and community practices for meteorology, climatology, atmospheric and hydrological sciences. In addition, the WMO Expert Team on Metadata Standards manages and evolves the existing metadata standards for the WMO Information System WIS and WMO Integrated Global Observing System WIGOS to support consistent and interoperable data descriptions, ensure relevance to research, and to apply data science principles. This team draws on a wide range of expertise from the research community, including atmospheric measurements, modeling, data management, and data science. The current activities include development of key performance indicators, vocabularies for metadata and the evolution of metadata standards to lower the barrier of application to weather/climate/water/environment data for all communities and the weather enterprise. This presentation intends to promote awareness of ongoing progress and actively solicit community feedback.

Field Observations↗

Game Based Learning For Earth Science Applications Training

Current NASA Earth capacity development programs employ mechanisms ranging from online resource sharing, and virtual and in-person trainings to share knowledge. While these programs are highly successful at engaging individuals around the world – in 2018, over 8000 individuals and over 2000 institutions from all 50 US states and over 140 countries were engaged through over 150 projects and trainings – user feedback has highlighted the desire for expanded hands-on, practical experiences in incorporating NASA EO insights with localized data and actions. We aim to address this gap by leveraging the benefits of game-based learning to build user skills in integrating NASA and local EO data to guide decisions for climate resiliency and hazard planning. This project is being executed as a two-phase crowdsourced challenge: 1) Phase 1 will require a well-researched product concept that reflects an understanding of NASA’s Earth data and tools and user needs, and proposes an innovative and interactive game or extended reality experience to train users in identifying relevant NASA data and applying insights to their climate resiliency decisions; 2) Winners of Phase 1 will be provided seed funding to develop a working prototype of the product. We aim to award 1-3 final winners to support the development of more than one game, thereby ensuring that NASA's diverse audiences around the world can access training games that best suit their needs and capabilities. This EO training game project fits in the NASA Earth Science Applied Sciences Program’s Capacity Development Program, contributing to the program mission of “helping people around the world better understand [NASA’s Earth] data and find ways to use them” (https://appliedsciences.nasa.gov/what-we-do/capacity-building). The final training game will complement existing programmatic activities of workforce development, trainings, and collaborative projects, while providing the unique value of providing interactive experiences to users and collecting real-time data and feedback to improve NASA’s Earth applications’ products and services related to climate resilience.

Human centered design↗

Real-Time Science Decisioning During High Tempo-High Intensity Mission Operations and the Role of Analogs

Introduction: NASA’s VIPER mission presents a unique operational paradigm within the history of robotic spaceflight. The proximity of the Moon to the Earth and the terrain elements (surface characteristics, light/shadow dynamics, communication links) of the lunar South Polar landing site create unprecedented operational conditions between these two planetary bodies. Apollo era lunar science and exploration included humans in situ to operate instruments and assimilate observational inputs in real-time. Previous lunar orbital missions have worked to operational timescales, e.g., decisional timelines and communication exchanges, that were weeks in length. Mars rover missions have worked to operational timescales, e.g., decisional timelines and communication exchanges between Mars and Earth, that were hours, days, and weeks in length. In the case of the VIPER mission, our operational decisioning for rover driving and instrument commanding will be compressed to minute-scale timeframes. These operational conditions directly impact the manner and speed with which the VIPER Science Team (VST) is required to synthesize and analyze data and produce timely science-driven decisions throughout surface mission operations. The VST shall provide mission enhancing scientific input to guide rover traverse planning and drill site confirmation and selection throughout surface operations. Further, the VST input will be of vital importance to the mission’s ability to maximize science return and to meet broader NASA objectives for future lunar in-situ resource utilization (ISRU)and exploration activities. The VST co-located in the Mission Science Center (MSC) will be responsive to the tactical operational cadence of the Mission Operations Center (MOC) and will provide further strategic and Long-Term Planning (LTP) guidance to the mission. The VIPER Science Operations & Integration(SO&I)team has developed an architecture that is focused on the infusion of science-decisioning into the operational framework and execution cadence of VIPER. NASA analog research has played a significant role in the construction of the VIPER science operations systems. As an example, the SO&I team has led analog missions that have focused on bringing together expertise in the sciences (natural, applied and social) and in operations in service of learning how to build and hold together interdisciplinary work environments and what tools are needed to support high tempo, high intensity integrated decisioning. These experiences have provided an essential foundation of knowledge to the VIPER team. Those analogs that specifically influenced the VIPER science operations construct were identified through a process of comparative analysis to prioritize those that offered relevance in whole or in part, and those that did not. The analog research output that provided extensibility to the VIPER science operations architecture included remote teams of humans and robots in cooperation (synchronous and asynchronous) with simulated earthbound systems, engineering and science teams, and the integrated assembly of tools that supported scientific analysis and data synthesis and provided infrastructure for the remote testing framework. Analogs which included real-time data monitoring, synthesis, visualization and access in a democratized and operationalized manner were of particular interest to the development of the VIPER MSC toolset both in terms of the technology and the processes used to develop the supporting infrastructure. We anticipate that each subsequent mission to the lunar south pole, whether with robots or humans, will be able to optimize science and exploration return by evolving strategies to infuse real-time collaborative science-decisioning. Furthermore, these efforts will result in a foundation for science operations development in support of human-robotic exploration of deep space and Mars. NASA analogs can continue to provide the opportunity to prepare, test and iterate on the operational concepts and tools that will support these ever-expanding space exploration efforts. Our presentation will include an overview of the VIPER Science Operations & Integration development process and specifics on what aspects of analog research have had a significant impact on our work systems.

D S S Lim↗

Research in progress and other activities of the Institute for Computer Applications in Science and Engineering

This report summarizes research conducted at the Institute for Computer Applications in Science and Engineering in applied mathematics and computer science during the period April 1, 1993 through September 30, 1993. The major categories of the current ICASE research program are: (1) applied and numerical mathematics, including numerical analysis and algorithm development; (2) theoretical and computational research in fluid mechanics in selected areas of interest to LaRC, including acoustic and combustion; (3) experimental research in transition and turbulence and aerodynamics involving LaRC facilities and scientists; and (4) computer science.

Source record↗

MIBiG 4.0: advancing biosynthetic gene cluster curation through global collaboration

Specialized or secondary metabolites are small molecules of biological origin, often showing potent biological activities with applications in agriculture, engineering and medicine. Usually, the biosynthesis of these natural products is governed by sets of co-regulated and physically clustered genes known as biosynthetic gene clusters (BGCs). To share information about BGCs in a standardized and machine-readable way, the Minimum Information about a Biosynthetic Gene cluster (MIBiG) data standard and repository was initiated in 2015. Since its conception, MIBiG has been regularly updated to expand data coverage and remain up to date with innovations in natural product research. Here, we describe MIBiG version 4.0, an extensive update to the data repository and the underlying data standard. In a massive community annotation effort, 267 contributors performed 8304 edits, creating 557 new entries and modifying 590 existing entries, resulting in a new total of 3059 curated entries in MIBiG. Particular attention was paid to ensuring high data quality, with automated data validation using a newly developed custom submission portal prototype, paired with a novel peer-reviewing model. MIBiG 4.0 also takes steps towards a rolling release model and a broader involvement of the scientific community. MIBiG 4.0 is accessible online at https://mibig.secondarymetabolites.org/.

59 BASIC BIOLOGICAL SCIENCES↗