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Compilation of Abstracts for SC12 Conference Proceedings

1 A Breakthrough in Rotorcraft Prediction Accuracy Using Detached Eddy Simulation; 2 Adjoint-Based Design for Complex Aerospace Configurations; 3 Simulating Hypersonic Turbulent Combustion for Future Aircraft; 4 From a Roar to a Whisper: Making Modern Aircraft Quieter; 5 Modeling of Extended Formation Flight on High-Performance Computers; 6 Supersonic Retropropulsion for Mars Entry; 7 Validating Water Spray Simulation Models for the SLS Launch Environment; 8 Simulating Moving Valves for Space Launch System Liquid Engines; 9 Innovative Simulations for Modeling the SLS Solid Rocket Booster Ignition; 10 Solid Rocket Booster Ignition Overpressure Simulations for the Space Launch System; 11 CFD Simulations to Support the Next Generation of Launch Pads; 12 Modeling and Simulation Support for NASA's Next-Generation Space Launch System; 13 Simulating Planetary Entry Environments for Space Exploration Vehicles; 14 NASA Center for Climate Simulation Highlights; 15 Ultrascale Climate Data Visualization and Analysis; 16 NASA Climate Simulations and Observations for the IPCC and Beyond; 17 Next-Generation Climate Data Services: MERRA Analytics; 18 Recent Advances in High-Resolution Global Atmospheric Modeling; 19 Causes and Consequences of Turbulence in the Earths Protective Shield; 20 NASA Earth Exchange (NEX): A Collaborative Supercomputing Platform; 21 Powering Deep Space Missions: Thermoelectric Properties of Complex Materials; 22 Meeting NASA's High-End Computing Goals Through Innovation; 23 Continuous Enhancements to the Pleiades Supercomputer for Maximum Uptime; 24 Live Demonstrations of 100-Gbps File Transfers Across LANs and WANs; 25 Untangling the Computing Landscape for Climate Simulations; 26 Simulating Galaxies and the Universe; 27 The Mysterious Origin of Stellar Masses; 28 Hot-Plasma Geysers on the Sun; 29 Turbulent Life of Kepler Stars; 30 Modeling Weather on the Sun; 31 Weather on Mars: The Meteorology of Gale Crater; 32 Enhancing Performance of NASAs High-End Computing Applications; 33 Designing Curiosity's Perfect Landing on Mars; 34 The Search Continues: Kepler's Quest for Habitable Earth-Sized Planets.

HPC↗

Multivariate zeolitic imidazolate frameworks with an inverting trend in flexibility

Here, through systematic linker substitution in a flexible zeolitic imidazolate framework (ZIF) with step-shaped adsorption–desorption, structural intermediates between the known open and closed phases were isolated. Reflecting this, modulative sorption behaviour with an inverting adsorption pressure trend—in which the step pressure decreases and then increases again with increasing mixed linker concentration—is observed, highlighting how linker substitution modifies the energetic landscape of framework flexibility

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Geographic applications of ERTS-1 imagery to landscape change

The author has identified the following significant results. ERTS-1 has proven to be an effective earth-orbiting monitor of landscape change. Its regional coverage for large areal monitoring has been effective for the detection and mapping of agricultural plowing regions, for general forest cover mapping, for flood mapping, for strip mine mapping, and for short-lived precipitation mapping patterns. Paramount to the entire study has been the temporal coverage provided by ERTS. Without the cyclic coverage on an 18 day basis, temporal coverage would have been inadequate for the detection and mapping of strip mining landscape change, the analysis of agricultural landscape change based on plowing patterns, the analysis of urban-suburban growth changes, and the mapping of the Mississippi River floods. Cost benefits from ERTS are unquestionably superior to aircraft systems in regard to large regional coverage and cyclic temporal parameters. For the analysis of landscape change in large regions such as statewide areas or even areas of 10,000 square miles, ERTS is of cost benefit consideration. Not only does the cost of imagery favor ERTS but the reduction of man-hours using ERTS has been in the magnitude of 1:10.

Rehder, J. B.↗

Solving the sample size problem for resource selection functions

Abstract Sample size sufficiency is a critical consideration for estimating resource selection functions (RSFs) from GPS‐based animal telemetry. Cited thresholds for sufficiency include a number of captured animals and as many relocations per animal N as possible. These thresholds render many RSF‐based studies misleading if large sample sizes were truly insufficient, or unpublishable if small sample sizes were sufficient but failed to meet reviewer expectations. We provide the first comprehensive solution for RSF sample size by deriving closed‐form mathematical expressions for the number of animals M and the number of relocations per animal N required for model outputs to a given degree of precision. The sample sizes needed depend on just 3 biologically meaningful quantities: habitat selection strength, variation in individual selection and a novel measure of landscape complexity, which we define rigorously. The mathematical expressions are calculable for any environmental dataset at any spatial scale and are applicable to any study involving resource selection (including sessile organisms). We validate our analytical solutions using globally relevant empirical data including 5,678,623 GPS locations from 511 animals from 10 species (omnivores, carnivores and herbivores living in boreal, temperate and tropical forests, montane woodlands, swamps and Arctic tundra). Our analytic expressions show that the required M and N must decline with increasing selection strength and increasing landscape complexity, and this decline is insensitive to the definition of availability used in the analysis. Our results demonstrate that the most biologically relevant effects on the utilization distribution (i.e. those landscape conditions with the greatest absolute magnitude of resource selection) can often be estimated with much fewer than animals. We identify several critical steps in implementing these equations, including (a) a priori selection of expected model coefficients and (b) regular sampling of background (pseudoabsence) data within a given definition of availability. We discuss possible methods to identify a priori expectations for habitat selection coefficients, effects of scale on RSF estimation and caveats for rare species applications. We argue that these equations should be a mandatory component for all future RSF studies.

Street, Garrett M.↗

Climate Lecture 20: The Educational Global Climate Model (EdGCM)

Climate change will profoundly impact Earth's environmental health as well as the world's economic and geopolitical landscape over the coming decades. The impacts of climate change are, in fact, already beginning to be experienced and have the potential to affect every living plant and animal on Earth within decades. Given this reality, every citizen of this planet should have the right to knowledge about the Earth's climate system and have the option to adapt to, or help mitigate the profound changes that are coming. In addition, a portion of the workforce needs to be capable of interpreting and analyzing climate information because, since the impacts of climate change will be widespread, pervasive, and continue to change over time, more professions will be interacting with climate data. We are already at, or past, the point where educators and their students require access to the scientific and technological resources - computer models, data, and visualization tools - that scientists use daily in the study of climate change. Although scientists use many methods to study Earth's climate system, global climate models (GCMs) have become the primary tools for exploring the complex interactions between components of the entire system: atmosphere, oceans, and land. GCMs are used to make projections of future climate change, to simulate climates of the past, and even to help scientists look for life on other planets. Like any model, a GCM can help people evaluate actions before they are taken. Like Business Intelligence software, they are Climate Intelligence tools. Unfortunately, GCMs are black boxes to most people. A previous chapter in this book by Gary Russell, entitled Building a Climate Model, is one example of the growing body of literature aimed at the general public describing the inner workings of global climate models. This literature goes a long way toward explaining climate model fundamentals. However, it will not be enough to alleviate their black-box nature unless people are afforded hands-on, authentic learning experiences as well.

Chandler, Mark A.↗

Machine learning and artificial intelligence for wildfire prediction

Wildfire ignition, intensity, and spread rates are tightly linked with water cycle extremes. The science of wildfire prediction has traditionally encompassed the use of physical and empirical models to quantify the direction and speed of fire spread, plume injection and fire-aerosol impacts on atmospheric composition, predictions of fire season severity on subseasonal-to-seasonal (S2S) time scales, and assessment of the spatial and temporal patterns of fire risk across landscapes. Together with expanding observation networks, machine learning and artificial intelligence (AI) have the potential to revolutionize the application of such models for fire science, saving lives, protecting critical infrastructure, and providing more accurate estimates of wildfire-climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗

Achieving Accuracy Requirements for Forest Biomass Mapping: A Data Fusion Method for Estimating Forest Biomass and LiDAR Sampling Error with Spaceborne Data

The synergistic use of active and passive remote sensing (i.e., data fusion) demonstrates the ability of spaceborne light detection and ranging (LiDAR), synthetic aperture radar (SAR) and multispectral imagery for achieving the accuracy requirements of a global forest biomass mapping mission. This data fusion approach also provides a means to extend 3D information from discrete spaceborne LiDAR measurements of forest structure across scales much larger than that of the LiDAR footprint. For estimating biomass, these measurements mix a number of errors including those associated with LiDAR footprint sampling over regional - global extents. A general framework for mapping above ground live forest biomass (AGB) with a data fusion approach is presented and verified using data from NASA field campaigns near Howland, ME, USA, to assess AGB and LiDAR sampling errors across a regionally representative landscape. We combined SAR and Landsat-derived optical (passive optical) image data to identify forest patches, and used image and simulated spaceborne LiDAR data to compute AGB and estimate LiDAR sampling error for forest patches and 100m, 250m, 500m, and 1km grid cells. Forest patches were delineated with Landsat-derived data and airborne SAR imagery, and simulated spaceborne LiDAR (SSL) data were derived from orbit and cloud cover simulations and airborne data from NASA's Laser Vegetation Imaging Sensor (L VIS). At both the patch and grid scales, we evaluated differences in AGB estimation and sampling error from the combined use of LiDAR with both SAR and passive optical and with either SAR or passive optical alone. This data fusion approach demonstrates that incorporating forest patches into the AGB mapping framework can provide sub-grid forest information for coarser grid-level AGB reporting, and that combining simulated spaceborne LiDAR with SAR and passive optical data are most useful for estimating AGB when measurements from LiDAR are limited because they minimized forest AGB sampling errors by 15 - 38%. Furthermore, spaceborne global scale accuracy requirements were achieved. At least 80% of the grid cells at 100m, 250m, 500m, and 1km grid levels met AGB density accuracy requirements using a combination of passive optical and SAR along with machine learning methods to predict vegetation structure metrics for forested areas without LiDAR samples. Finally, using either passive optical or SAR, accuracy requirements were met at the 500m and 250m grid level, respectively.

Montesano, P. M.↗

Modulation of the Electronic and Vibrational Landscape in Lead Organic Chalcogenides

Metal organic chalcogenides (MOCs) are an emerging class of two-dimensional (2D) materials featuring tunable band gaps and strong light-matter interactions with great potential for optical and polaritonic applications. Lead organic chalcogenides (LOCs) stand out among MOCs for sustaining long-lived coherent optical phonons despite their distorted lattices. However, the strong electron–phonon coupling also leads to rapid charge carrier self-trapping, hindering carrier transport. Herein, we demonstrate that charge carrier self-trapping is suppressed in Se- and Te-based LOCs. Specifically, the expansive Se and Te orbitals give rise to more dispersive conduction bands and reduced electron effective masses, thereby mitigating carrier self-trapping. As a result of reduced carrier self-trapping, the Se- and Te-based LOCs exhibit enhanced band-to-band photoluminescence and improved charge transport performance. Furthermore, our results provide a synthetic route to Se- and Te-based LOC single crystals and demonstrate the potential of orbital engineering to tune their electronic and phononic properties.

Chalcogenides↗

Soil Organic Carbon and Below Ground Biomass: Development of New GLOBE Special Measurements

A scientific consensus is building that changes in the atmospheric concentrations of radiatively active gases are changing the climate (IPCC, 1990). One of these gases CO2 has been increasing in concentration due to additions from anthropogenic sources that are primarily industrial and land use related. The soil contains a very large pool of carbon, estimated at 1550 Gt (Lal 1995) which is larger than the atmospheric and biosphere pools of carbon combined (Greenland, 1995). The flux between the soil and the atmosphere is very large, 60 Pg C/yr (Lal 1997), and is especially important because the soil can act as either a source or a sink for carbon. On any given landscape, as much as 50% of the biomass that provides the major source of carbon can be below ground. In addition, the movement of carbon in and out of the soil is mediated by the living organisms. At present, there is no widespread sampling of soil biomass in any consistent or coordinated manner. Current large scale estimates of soil carbon are limited by the number and widely dispersed nature of the data points available. A measurement of the amount of carbon in the soil would supplement existing carbon data bases as well as provide a benchmark that can be used to determine whether the soil is storing carbon or releasing it to the atmosphere. Information on the below ground biomass would be a valuable addition to our understanding of net primary productivity and standing biomass. The addition of these as special measurements within GLOBE would be unique in terms of areal extent and continuity, and make a real contribution to scientific understanding of carbon dynamics.

Levine, Elissa↗

Achieving Accuracy Requirements for Forest Biomass Mapping: A Spaceborne Data Fusion Method for Estimating Forest Biomass and Lidar Sampling Error

The synergistic use of active and passive remote sensing (i.e., data fusion) demonstrates the ability of spaceborne light detection and ranging (LiDAR), synthetic aperture radar (SAR) and multispectral imagery for achieving the accuracy requirements of a global forest biomass mapping mission (+/-20 Mg/ha or 20%, the greater of the two, for at least 80% of grid cells). A data fusion approach also provides a means to extend 3D information from discrete spaceborne LiDAR measurements of forest structure across scales much larger than that of the LiDAR footprint. For estimating biomass, these measurements mix a number of errors including those associated with LiDAR footprint sampling over regional-global extents. A general framework for mapping above ground live forest biomass density (AGB) with a data fusion approach is presented and verified using data from NASA field campaigns near Howland, ME, USA, to assess AGB and LiDAR sampling errors across a regionally representative landscape. We combined SAR and Landsat-derived optical (passive optical) image data to identify contiguous areas (>0.5 ha) that are relatively homogenous in remote sensing metrics (forest patches). We used this image-derived data with simulated spaceborne LiDAR derived from orbit and cloud cover simulations and airborne data from NASA's Laser Vegetation Imaging Sensor (LVIS) to compute AGB and estimate LiDAR sampling error for forest patches and 100 m, 250 m, 500 m, and 1 km grid cells. At both the patch and grid scales, we evaluated differences in AGB estimation and sampling error from the combined use of LiDAR with both SAR and passive optical and with either SAR or passive optical alone. First, this data fusion approach demonstrates that incorporating forest patches into the AGB mapping framework can provide sub-grid forest information for coarser grid-level AGB reporting. Second, a data fusion approach for estimating AGB using simulated spaceborne LiDAR with SAR and passive optical image combinations reduced forest AGB sampling errors 12%-38% from those where LiDAR is used with SAR or passive optical alone. In absolute terms, sampling errors were reduced from 14-40 Mg/ha to 11-28 Mg/ha across all grid scales and prediction methods, where minimum sampling errors were 11, 15, 18, and 22 Mg/ha for 1 km, 500 m, 250 m, and 100 m grid scales, respectively. Third, spaceborne global scale accuracy requirements were achieved whereby at least 80% of the grid cells at 100 m, 250 m, 500 m, and 1 km grid levels met AGB accuracy requirements using a combination of passive optical and SAR along with machine learning methods to predict vegetation structure metrics for forested areas without LiDAR samples. Finally, using either passive optical or SAR, accuracy requirements were met at the 500 m and 250 m grid level, respectively..

LiDAR↗

Towards interpretable Cryo-EM: disentangling latent spaces of molecular conformations

Molecules are essential building blocks of life and their different conformations (i.e., shapes) crucially determine the functional role that they play in living organisms. Cryogenic Electron Microscopy (cryo-EM) allows for acquisition of large image datasets of individual molecules. Recent advances in computational cryo-EM have made it possible to learn latent variable models of conformation landscapes. However, interpreting these latent spaces remains a challenge as their individual dimensions are often arbitrary. The key message of our work is that this interpretation challenge can be viewed as an Independent Component Analysis (ICA) problem where we seek models that have the property of identifiability. That means, they have an essentially unique solution, representing a conformational latent space that separates the different degrees of freedom a molecule is equipped with in nature. Thus, we aim to advance the computational field of cryo-EM beyond visualizations as we connect it with the theoretical framework of (nonlinear) ICA and discuss the need for identifiable models, improved metrics, and benchmarks. Moving forward, we propose future directions for enhancing the disentanglement of latent spaces in cryo-EM, refining evaluation metrics and exploring techniques that leverage physics-based decoders of biomolecular systems. Moreover, we discuss how future technological developments in time-resolved single particle imaging may enable the application of nonlinear ICA models that can discover the true conformation changes of molecules in nature. The pursuit of interpretable conformational latent spaces will empower researchers to unravel complex biological processes and facilitate targeted interventions. This has significant implications for drug discovery and structural biology more broadly. More generally, latent variable models are deployed widely across many scientific disciplines. Thus, the argument we present in this work has much broader applications in AI for science if we want to move from impressive nonlinear neural network models to mathematically grounded methods that can help us learn something new about nature.

59 BASIC BIOLOGICAL SCIENCES↗

Living on the edge: A continental-scale assessment of forest vulnerability to drought

Globally, forests are facing an increasing risk of mass tree mortality events associated with extreme droughts and higher temperatures. Hydraulic dysfunction is considered a key mechanism of drought-triggered dieback. By leveraging the climate breadth of the Australian landscape and a national network of research sites (Terrestrial Ecosystem Research Network), we conducted a continental-scale study of physiological and hydraulic traits of 33 native tree species from contrasting environments to disentangle the complexities of plant response to drought across communities. Here, we found strong relationships between key plant hydraulic traits and site aridity. Leaf turgor loss point and xylem embolism resistance were correlated with minimum water potential experienced by each species. Across the data set, there was a strong coordination between hydraulic traits, including those linked to hydraulic safety, stomatal regulation and the cost of carbon investment into woody tissue. These results illustrate that aridity has acted as a strong selective pressure, shaping hydraulic traits of tree species across the Australian landscape. Hydraulic safety margins were constrained across sites, with species from wetter sites tending to have smaller safety margin compared with species at drier sites, suggesting trees are operating close to their hydraulic thresholds and forest biomes across the spectrum may be susceptible to shifts in climate that result in the intensification of drought.

59 BASIC BIOLOGICAL SCIENCES↗

In the Shade of Affluence: The Inequitable Distribution of the Urban Heat Island

The urban heat island is an unintended consequence of humans building upon rural and native landscapes. We hypothesized that variations in vegetation and land use patterns across an urbanizing regional landscape would produce a temperature distribution that was spatially heterogeneous and correlated with the social characteristics of urban neighborhoods. Using biophysical and social data scaled to conform to US census geography, we found that affluent whites were more likely to live in vegetated and less climatically stressed neighborhoods likely to live in than low-income Latinos in Phoenix, Arizona. Affluent neighborhoods had cooler summer temperatures that reduced exposure to outdoor heat-related health risks, especially during a heat wave period. In addition to being warmer, poorer neighborhoods lacked critical resources in their physical and social environments to help them cope with extreme heat. Increased average temperatures due to climate change are expected to exacerbate the impacts of urban heat islands.

Harlan, Sharon L.↗

Spatial Growth Modeling and High Resolution Remote Sensing Data Coupled with Air Quality Modeling to Assess the Impact of Atlanta, Georgia on the Local and Regional Environment

The growth of cities, both in population and areal extent, appears as an inexorable process. Urbanization continues at a rapid rate, and it is estimated that by the year 2025, 60 percent of the world s population will live in cities. Urban expansion has profound impacts on a host of biophysical, environmental, and atmospheric processes within an urban ecosystems perspective. A reduction in air quality over cities is a major result of these impacts. Because of its complexity, the urban landscape is not adequately captured in air quality models such as the Community Multiscale Air Quality (CMAQ) model that is used to assess whether urban areas are in attainment of EPA air quality standards, primarily for ground level ozone. This inadequacy of the CMAQ model to sufficiently respond to the heterogeneous nature of the urban landscape can impact how well the model predicts ozone levels over metropolitan areas and ultimately, whether cities exceed EPA ozone air quality standards. We are exploring the utility of high-resolution remote sensing data and urban spatial growth modeling (SGM) projections as improved inputs to a meteorological/air quality modeling system focusing on the Atlanta, Georgia metropolitan area as a case study. These growth projections include business as usual and smart growth scenarios out to 2030. The growth projections illustrate the effects of employing urban heat island mitigation strategies, such as increasing tree canopy and albedo across the Atlanta metro area, which in turn, are used to model how air temperature can potentially be moderated as impacts on elevating ground-level ozone, as opposed to not utilizing heat island mitigation strategies. The National Land Cover Dataset at 30m resolution is being used as the land use/land cover input and aggregated to the 4km scale for the MM5 mesoscale meteorological model and the CMAQ modeling schemes. Use of these data has been found to better characterize low density/suburban development as compared with USGS lkm land use/land cover data that have traditionally been used in modeling. Air quality prediction for future scenarios to 2030 is being facilitated by land use projections using a spatial growth model. Land use projections were developed using the 2030 Regional Transportation Plan developed by the Atlanta Regional Commission, the regional planning agency for the area. This allows the Georgia Environmental Protection Division to evaluate how these transportation plans will affect future air quality. The coupled SGM and air quality modeling approach provides insight on what the impacts of Atlanta s growth will be on the local and regional environment and exists as a mechanism that can be used by policy makers to make rational decisions on urban growth and sustainability for the metropolitan area in the future.

Quattrochi, Dale A.↗

Landscape connectivity for the invisibles

Because of land use changes, a worldwide decrease in biodiversity is underway, mostly driven by habitat degradation and fragmentation. Increasing landscape connectivity (i.e. the degree to which the landscape facilitates movement between habitat patches) has been proposed as a key landscape-level strategy to counterbalance the negative effects of habitat fragmentation. A robust theoretical and methodological framework has been developed for the concept of connectivity, and an increasing body of empirical evidence supports the relevance of connectivity for biodiversity. However, the framework was built ignoring species that represent the dominant proportion of biodiversity on earth: microorganisms. The extent to which the existing conceptual and methodological frameworks on connectivity can be applied to microorganisms remain unknown. We reviewed existing evidence and analyzed methods to test the influence of connectivity on microorganisms. We included all types of microorganisms, from symbiotic to pathogenic and free-living microorganisms, across all ecosystems. We describe the effect of connectivity on microorganism populations and communities, and identify the limitations and large gaps in current knowledge. Microorganisms can differ from macroorganisms in their response to connectivity due to short (distance less than a meter) dispersal distance of some groups, longer time lag of microorganisms response (possibly accompanied by evolutionary processes) and host association. The latter relies on tight interactions and feedback effects that drive microbial-landscape relationships and lead to possible coadaptation processes. Incorporating the connectivity concept in microbial community assembly rules to preserve the diversity of microbial communities and the ecosystem services they provide could be a crucial step forward in the face of pressing global changes.

60 APPLIED LIFE SCIENCES↗

The development of the human exploration demonstration project (HEDP), a planetary systems testbed

The Human Exploration Demonstration Project (HEDP) is an ongoing task at the National Aeronautics and Space Administration's Ames Research Center to address the advanced technology requirements necessary to implement an integrated working and living environment for a planetary surface habitat. The integrated environment will consist of life support systems, physiological monitoring of project crew, a virtual environment workstation, and centralized data acquisition and habitat systems health monitoring. There will be several robotic systems on a simulated planetary landscape external to the habitat environment to provide representative work loads for the crew. This paper describes the status of the HEDP after one year, the major facilities composing the HEDP, the project's role as an Ames Research Center testbed, and the types of demonstration scenarios that will be run to showcase the technologies.

Chevers, Edward S.↗

Charged- and Multi-Exciton Dynamics in Colloidal Quantum Dot Molecules

Multicarrier states in quantum dots are confined to small volumes, resulting in increased nonradiative Auger recombination rates with implications for different optoelectronic applications. Recently, the fusion of two core-shell quantum dots into a dimer has provided a new physical landscape for multiexciton states, since the excitons may share a core (intradot, localized) or occupy different cores (interdot, segregated). Here, in this study, we employ transient absorption spectroscopy to investigate the multiexciton dynamics in coupled quantum dot dimers. We observe that multiexciton populations in the dimers live significantly longer in comparison to the parent monomers, in contrast to the single exciton regime. A kinetic model that accounts for the statistical differences between monomers and dimers reveals that, while intradot multiexcitons show Auger rates similar to the monomers, interdot states have reduced Auger rates. These results pave the way for the rational design of new quantum dot molecules with tailored multiexciton properties.

Auger recombination↗