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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Chemical Recommender System: Replacement Suggestions for Small Molecules

The Chemical Recommender System (CRS) is an open-source, high-performance toolkit that enables real-time similarity searches across the complete PubChem database (over 50 million molecules) using commodity hardware. The CRS addresses critical limitations in existing chemical informatics platforms through a novel vector database infrastructure, extensible model integration capabilities, and complete algorithmic transparency. The system implements a vector database deployment with partitioned indexing that achieves a ~60x speedup over traditional approaches. A containerized model integration framework allows researchers to seamlessly incorporate custom predictive models into the full-scale search and scoring pipeline, while complete configurability of search parameters, filtering logic, and scoring functions provides capabilities not available in existing black-box solutions. Beyond structural similarity, the CRS integrates OPERA QSAR models for thermophysical and toxicity predictions, RDKit synthetic accessibility scoring, and user-defined models to compute weighted final replacement scores. The complete system is accessible through an interactive web application supporting real-time progress monitoring, post-processing score re-weighting, automated PDF reporting, and batch processing capabilities.

Nair, Parthiv Anand [Sandia National Laboratories ↗
DOE OSTI2023

Los Alamos Enterprise Analysis and Data System (LEADS)

The Los Alamos Enterprise Analysis and Data System (LEADS) is an integrated database system and analysis application used to examine the Laboratory’s assets and equities. The data mapping framework is structured to follow laboratory organizations, programs, geographical technical areas, and other functional groupings, such as facilities and equipment. LEADS application goal is to quantify the size and information related to the current condition of assets and equities. The data and inter-dependent relationships allow for insights and further analyses to be conducted of current program-of-records, the laboratory agenda, and “what-if” scenario studies. The understanding and the outputs of this application will support understanding of the laboratory’s current state, planning, and decision-making processes.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Identification of Promising Alternative Mono-Alcohol Fuel Blend Components for Spark Ignition Engines

Alcohols are attractive fuel blendstocks for spark ignition engines due to their high octane values and potentially positive influence on performance and emission. Although methanol, ethanol, and butanol have been widely studied, other biomass-derived alcohols may have similar or better properties. However, it is not feasible to experimentally investigate the fuel potential of every molecule. The goals of this study were to develop a methodology for rapid screening of a fuel property database for mono-alcohols and to identify alcohols with the potential of blending to produce advantaged motor gasolines. A database was developed with 13 fuel properties of all saturated C1–C10 mono-alcohols. A decision framework was used to evaluate alcohols suitable for blending in gasoline for spark ignition engines in two scenarios: low-range (up to 15 vol%) blends and high-range (greater than 40 vol%) blends. The low-range blend cases resulted in the identification of 48 alcohols. In the case of high-range blending, only six alcohols were found to be suitable. This is the first study to systematically evaluate all C1–C10 saturated alcohols for blending with gasoline using relevant fuel properties. A novel aspect of this study is the evaluation of the influence of errors in predicted property values. These scenario screenings focus attention on a smaller number of promising candidate molecules, and the approach could be modified for other classes of fuel molecules, engine types, and fuel blending goals.

42 ENGINEERING↗
NASA NTRS2010

The Global Precipitation Measurement (GPM) Mission: Overview and U.S. Status

The Global Precipitation Measurement (GPM) Mission is an international satellite mission designed to unify and advance precipitation measurements from a constellation of research and operational microwave sensors. NASA and JAXA will deploy the GPM Core Observatory carrying an advanced radar-radiometer system to serve as a physics observatory and a transfer standard for inter-calibration of constellation radiometers. The GPM Core Observatory is scheduled for launch in July 2013. NASA will provide a second radiometer to be flown on a partner-provided GPM Low-Inclination Observatory to enhance the near real-time monitoring of hurricanes and mid-latitude storms. JAXA will also contribute data from the Global Change Observation Mission-Water (GCOM-W) satellite. Additional partnerships are under development to include microwave radiometers on the French-Indian Megha-Tropiques satellite and U.S. Defense Meteorological Satellite Program (DMSP) satellites, as well as cross-track scanning humidity sounders on operational satellites such as the NPP, POES, JPSS, and MetOp satellites, which are used to improve the precipitation sampling over land. Brazil has in its national space plan for a GPM low-inclination radiometer, and data from Chinese and Russian microwave radiometers could potentially become available through international collaboration under the auspices of the Committee on Earth Observation Satellites (CEOS) and Group on Earth Observations (GEO). The current generation of global rainfall products combines observations from a network of uncoordinated satellite missions using a variety of merging techniques. GPM will provide "next-generation" precipitation data products characterized by: (1) more accurate instantaneous precipitation measurement (especially for light rain and cold-season solid precipitation), (2) more frequent sampling by an expanded constellation of microwave radiometers including operational humidity sounders over land, (3) intercalibrated microwave brightness temperatures from constellation radiometers within a unified framework, and (4) physical-based precipitation retrievals from constellation radiometers using a common a priori cloud/hydrometeor database constructed from GPM Core sensor measurements. As a science mission with integrated application goals, GPM will (1) provide new measurement standards for precipitation estimation from space, (2) improve understanding of precipitation physics, the global water cycle variability, and freshwater availability, and (3) advance weather/climate/hydrological prediction capabilities to directly benefit the society. An overview of the GPM mission concept, NASA program status, science activities in the United States, as well as a wide range of international scientific collaborations in radiometer inter-calibration, retrieval algorithm development, and ground validation will be presented.

Hou, Arthur Y.↗
NASA NTRS2011

The Global Precipitation Measurement (GPM) Mission: Overview and U.S. Status

The Global Precipitation Measurement (GPM) Mission is an international satellite mission specifically designed to unify and advance precipitation measurements from a constellation of research and operational microwave sensors. The cornerstone of the GPM mission is the deployment of a Core Observatory in a 65 deg non-Sun-synchronous orbit to serve as a physics observatory and a transfer standard for inter-calibration of constellation radiometers. The GPM Core Observatory will carry a Ku/Ka-band Dual-frequency Precipitation Radar (DPR) and a conical-scanning multi-channel (10-183 GHz) GPM Microwave Radiometer (GMI). The first space-borne dual-frequency radar will provide not only measurements of 3-D precipitation structures but also quantitative information on microphysical properties of precipitating particles needed for improving precipitation retrievals from passive microwave sensors. The combined use of DPR and GMI measurements will place greater constraints on radiometer retrievals to improve the accuracy and consistency of precipitation estimates from all constellation radiometers. The GPM constellation is envisioned to comprise five or more conical-scanning microwave radiometers and four or more cross-track microwave sounders on operational satellites. NASA and the Japan Aerospace Exploration Agency (JAXA) plan to launch the GPM Core in July 2013. NASA will provide a second radiometer to be flown on a partner-provided GPM Low-Inclination Observatory (L10) to improve near real-time monitoring of hurricanes and mid-latitude storms. NASA and the Brazilian Space Program (AEB/IPNE) are currently engaged in a one-year study on potential L10 partnership. JAXA will contribute to GPM data from the Global Change Observation Mission-Water (GCOM-W) satellite. Additional partnerships are under development to include microwave radiometers on the French-Indian Megha-Tropiques satellite and U.S. Defense Meteorological Satellite Program (DMSP) satellites, as well as cross-track scanning humidity sounders on operational satellites such as the National Polar-orbiting Operational Environmental Satellite System (NPOESS) Preparatory Project (NPP), POES, the NASA/NOAA Joint Polar Satellite System (JPSS), and EUMETSAT MetOp satellites. Data from Chinese and Russian microwave radiometers may also become available through international collaboration under the auspices of the Committee on Earth Observation Satellites (CEOS) and Group on Earth Observations (GEO). The current generation of global rainfall products combines observations from a network of uncoordinated satellite missions using a variety of merging techniques. Relative to current data products, GPM's "nextgeneration" precipitation products will be characterized by: (1) more accurate instantaneous precipitation estimate (especially for light rain and cold-season solid precipitation), (2) more frequent sampling by an expanded constellation of microwave radiometers including operational humidity sounders over land, (3) intercalibrated microwave brightness temperatures from constellation radiometers within a unified framework, and (4) physical-based precipitation retrievals from constellation radiometers using a common a priori hydrometeor database constrained by combined radar/radiometer measurements provided by the GPM Core Observatory. An overview of the GPM mission concept, the U.S. GPM program status and updates on international science collaborations on GPM will be presented.

Hou, Arthur Y.↗
NASA NTRS2012

Operational Analysis in the Launch Environment

The launch environment is a challenging regime to work due to changing system dynamics, changing environmental loading, joint compression loads that cannot be easily applied on the ground, and control effects. Operational testing is one of the few feasible approaches to capture system level dynamics since ground testing cannot reproduce all of these conditions easily. However, the most successful applications of Operational Modal Testing involve systems with good stationarity and long data acquisition times. This paper covers an ongoing effort to understand the launch environment and the utility of current operational modal tools. This work is expected to produce a collection of operational tools that can be applied to non-stationary launch environment, experience dealing with launch data, and an expanding database of flight parameters such as damping. This paper reports on recent efforts to build a software framework for the data processing utilizing existing and specialty tools; understand the limits of current tools; assess a wider variety of current tools; and expand the experience with additional datasets as well as to begin to address issues raised in earlier launch analysis studies.

James, George↗
NASA NTRS2012

GPM Mission Overview and U.S. Science Status

The Global Precipitation Measurement (GPM) Mission is an international satellite mission to unify and advance precipitation measurements from a constellation of research and operational sensors to provide "next-generation" precipitation products [1-2]. Water is fundamental to life on Earth. Knowing where and how much rain and snow falls globally is vital to understanding how weather and climate impact both our environment and Earth's water and energy cycles, including effects on agriculture, fresh water availability, and responses to natural disasters. Since rainfall and snowfall vary greatly from place to place and over time, satellites can provide more uniform observations of rain and snow around the globe than ground instruments, especially in areas where surface measurements are difficult. Relative to current global rainfall products, GPM data products will be characterized by: (l) more accurate instantaneous precipitation measurements (especially for light rain and cold-season solid precipitation), (2) more frequent sampling by an expanded constellation of domestic and international microwave radiometers including operational humidity sounders, (3) intercalibrated microwave brightness temperatures from constellation radiometers within a unified framework, and (4) physical-based precipitation retrievals from constellation radiometers using a common a priori cloud/hydrometeor database derived from GPM Core sensor measurements. The cornerstone of the GPM mission is the deployment of a Core Observatory in a unique 65 non-Sun-synchronous orbit to serve as a physics observatory and a reference standard to unify precipitation measurements by a constellation of dedicated and operational passive microwave sensors. The design of the GPM Core Observatory is an advancement of the Tropical Rainfall Measuring Mission (TRMM)'s highly successful rain-sensing package. The Core Observatory will carry a Ku/Ka-band Dual-frequency Precipitation Radar (DPR) and a multichannel (l0-183 GHz) GPM Microwave Radiometer (GMI). Since light rain and falling snow account for a significant fraction of precipitation occurrence in middle and high latitudes, the GPM instruments extend the capabilities of the TRMM sensors to detect falling snow, measure light rain, and provide, for the first time, quantitative estimates of microphysical properties of precipitation particles. The combined use of DPR and GMI measurements will place greater constraints on possible solutions to radiometer retrievals to improve the accuracy and consistency of precipitation retrievals from all constellation radiometers. The GMI uses 13 different microwave channels to observe energy from the different types of precipitation through clouds for estimating everything from heavy to light rain and for detecting falling snow. As the satellite passes over Earth, the GMI constantly scans a region 885 kilometers across. The Ball Aerospace and Technology Corporation built the GMI under contract with NASA Goddard Space Flight Center. The DPR provides three-dimensional information about precipitation particles derived from reflected energy by these particles at different heights within the cloud system. The two frequencies of the DPR also allow the radar to infer the sizes of precipitation particles and offer insights into a storm's physical characteristics. The Ka-band frequen~y scans across a region of 125 kilometers and is nested within the wider scan of the Ku-band frequency of 245 kilometers. The Japan Aerospace and Exploration Agency (JAXA) and Japan's National Institute of Information and Communications Technology (NICT) built the DPR. The Core Observatory satellite will fly at an altitude of 253 miles (407 kilometers) in a non-Sun-synchronous orbit that covers the Earth from 65 S to 65 N - from about the Antarctic Circle to the Arctic Circle. The GPM Core Observatory is being developed and tested at NASA Goddard Space Flight Center. Once complete, a Japanese H-lIA rocket will carry thPM Core Observatory into orbit from Tanegashima Island, Japan in 2014. The GPM constellation is envisioned to comprise 8 or more microwave sensors provided by partners, including both conical imagers and cross-track sounders. GPM is currently a partnership between NASA and the Japan Aerospace Exploration Agency (JAXA). Additional partnerships are under development to include microwave radiometers on the French-Indian Megha-Tropiques satellite and U.S. Defense Meteorological Satellite Program (DMSP) satellites, as well as humidity sounders or precipitation sensors on operational satellites such as the National Polar-orbiting Operational Environmental Satellite System (NPOESS) Preparatory Project (NPP), NOAA-NASA Joint Polar Satellite System (JPSS) satellites, European MetOp satellites, and DMSP follow-on sensors. In addition, data from Chinese and Russian microwave radiometers may be available through international cooperation under the auspices of the Committee on Earth Observation Satellites (CEOS) and Group on Earth Observations (GEO). GPM's next-generation global precipitation data will lead to scientific advances and societal benefits in the following areas: (1) Improved knowledge of the Earth's water cycle and its link to climate change (2) New insights into precipitation microphysics, storm structures and large-scale atmospheric processes (3) Better understanding of climate sensitivity and feedback processes (4) Extended capabilities in monitoring and predicting hurricanes and other extreme weather events (5) Improved forecasting capabilities for natural hazards, including floods, droughts and landslides. (6) Enhanced numerical prediction skills for weather and climate (7) Better agricultural crop forecasting and monitoring of freshwater resources. An overview of the GPM mission concept and science activities in the United States, together with an update on international collaborations in radiometer intercalibration and ground validation, will be presented.

Hou, Arthur Y.↗
DOE OSTI2023

Evaluation of BISON metallic fuel performance modeling against experimental measurements within FIPD and IMIS databases

Simulations were conducted using the BISON fuel performance code on an automated process to read initial and operating conditions from two databases—the Fuels Irradiation and Physics Database (FIPD) and Integral Fast Reactor Materials Information System (IMIS) database. These databases contain metallic fuel data from the Experimental Breeder Reactor-II (EBR-II) and the Fast Flux Test Facility (FFTF). The work demonstrates use of an integrated framework to access EBR-II fuel pin data for evaluating fuel performance models contained within BISON to predict fuel performance of next-generation metallic fuel systems. Between IMIS and FIPD, there is enough information to conduct 1,977 unique EBR-II metallic fuel pin histories from 29 different experiments, and 338 pins from FFTF MFF-3 and MFF-5 with varying levels of details between the two databases. Each of these fuel performance histories includes a high-resolution power history, flux history, coolant channel flow rates, and coolant channel temperatures, and new model developments in BISON since the initial demonstration of this integrated framework. Fission gas release (FGR), cumulative damage fraction, fuel axial swelling, FCCI wastage thickness, cladding profilometry, and burnup were all simulated in BISON and compared to post-irradiation examination (PIE) results to evaluate BISON fuel performance modeling. Implementation of new fuel performance models into a generic BISON input file coupled with IMIS and FIPD yielded results with a better representation of physics than the initial evaluation of the integrated framework. Cladding profilometry, FGR, and fuel axial swelling were found to be in good agreement with PIE measurements for most of the pins simulated. The chosen mechanical contact solver was found to significantly impact the axial fuel swelling and cladding strain predictions when used in conjunction with the U-Pu-Zr hot-pressing model since it bound the fuel to prevent further swelling and increased hydrostatic stresses. This work suggests that fuel performance modeling in BISON under steady-state conditions represents the PIE data well and should be reassessed when new PIE data become available in IMIS and FIPD databases and when improved physical models to better capture fuel performance are added to BISON.

Paaren, Kyle M.↗
NASA NTRS2013

The Virtual Observatory Service TheoSSA: Establishing a Database of Synthetic Stellar Flux Standards I. NLTE Spectral Analysis of the DA-Type White Dwarf G191-B2B *,**,***,****

Hydrogen-rich, DA-type white dwarfs are particularly suited as primary standard stars for flux calibration. State-of-the-art NLTE models consider opacities of species up to trans-iron elements and provide reliable synthetic stellar-atmosphere spectra to compare with observations. Aims. We will establish a database of theoretical spectra of stellar flux standards that are easily accessible via a web interface. Methods. In the framework of the Virtual Observatory, the German Astrophysical Virtual Observatory developed the registered service TheoSSA. It provides easy access to stellar spectral energy distributions (SEDs) and is intended to ingest SEDs calculated by any model-atmosphere code. In case of the DA white dwarf G191−B2B, we demonstrate that the model reproduces not only its overall continuum shape but also the numerous metal lines exhibited in its ultraviolet spectrum. Results. TheoSSA is in operation and contains presently a variety of SEDs for DA-type white dwarfs. It will be extended in the near future and can host SEDs of all primary and secondary flux standards. The spectral analysis of G191−B2B has shown that our hydrostatic models reproduce the observations best at Teff =60 000 +/- 2000K and log g=7.60 +/- 0.05.We newly identified Fe vi, Ni vi, and Zn iv lines. For the first time, we determined the photospheric zinc abundance with a logarithmic mass fraction of −4.89 (7.5 × solar). The abundances of He (upper limit), C, N, O, Al, Si, O, P, S, Fe, Ni, Ge, and Sn were precisely determined. Upper abundance limits of about 10% solar were derived for Ti, Cr, Mn, and Co. Conclusions. The TheoSSA database of theoretical SEDs of stellar flux standards guarantees that the flux calibration of all astronomical data and cross-calibration between different instruments can be based on the same models and SEDs calculated with different model-atmosphere codes and are easy to compare.

Observatory↗
DOE OSTI2021

Initial demonstration of automated fuel performance modeling with 1977 EBR-II metallic fuel pins using BISON code with FIPD and IMIS databases

Using the BISON fuel performance code, simulations were conducted using an automated process to read initial and operating conditions from the Fuels Irradiation and Physics Database (FIPD) and Integral Fast Reactor materials information system (IMIS) database, which contains metallic fuel data from the Experimental Breeder Reactor-II (EBR-II). This work demonstrates use of an integrated framework to access the vast majority of EBR-II experimental fuel pin data to support rapid development of fuel performance models for next-generation metallic fuel systems. With this capability, validation for fuel qualification can be performed rapidly. Between IMIS and FIPD, there is enough information to conduct 1977 unique EBR-II metallic fuel pin histories from 24 different experiments, at varying levels of detail between the two databases. Each of these histories includes a high-resolution power history, flux history, coolant channel flow rates, and coolant channel temperatures. Fission gas release (FGR), cumulative damage fraction (CDF), fuel axial swelling, cladding profilometry, and burnup were all simulated in BISON. The results were compared to post-irradiation examination (PIE) results for the initial demonstration of automated BISON modeling. BISON simulations conducted with IMIS and FIPD were in rough agreement with PIE measurements and calculations. Cladding profilometry, FGR, and fuel axial swelling were found to be in rough agreement with PIE measurements, depending on the physics used within the BISON input files. Here, the mechanical contact solver chosen was found to significantly impact axial fuel swelling and cladding strain predictions. CDF values were assessed to see whether pin failure may have been predicted (CDF ≥ 1). This work suggests that continued development of an automated tool for BISON should focus on inclusion of the Fast Flux Test Facility (FFTF) experimental data for a larger database for metallic fuel, improved physical models to better capture fuel performance, such as fuel-cladding interactions, and a more detailed comparison with available PIE data to further the BISON model development.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2007

Observations on Cost Modeling and Performance Measurement of Long Term Archives

This paper describes a prototype suite of Excel-based tools that could be used for estimating lifecycle costs for newly planned or modified long-term archival facilities. These tools may also prove valuable for monitoring the long-term performance of such facilities once operational. Cost estimation is by analogy, using statistical curve-fitting techniques across a database of comparable data activities. The database currently includes 29 operational data centers ranging from small (2 FTEs) to large (66 FTEs), and is readily expandable to include additional activities specifically involving data preservation and added value. Each comparable data center is described in terms of its staffing, throughput workload, archival and distribution requirements, levels of user service, overall complexity, degree of automation, and other data, comprising 94 distinct descriptors in all. The descriptors were developed by normalizing heterogeneous data from the various centers and mapping them into an Excel framework consistent with the OAIS reference model. A user-friendly tool is provided for generating input to and updating the comparables database. This tool can also be used to benchmark the performance (in terms of cost versus throughput) of an operational data center, and to update the staffing, cost and workload data on a periodic basis. The comparables database could thus provide a history of staffing and throughput over time, as a means of performance monitoring and providing feedback for continuous improvement. Ancillary tools are also provided for performing "what-if' cost exercises for planning purposes, and for graphical display of data and results. We provide a high-level description of the tools; present our experiences and observations on gathering the information and maintaining the database; and discuss how this tool set might be applied to long term archives.

Fontaine, Kathy↗
NASA NTRS2001

'The surface management system' (SuMS) database: a surface-based database to aid cortical surface reconstruction, visualization and analysis

Surface reconstructions of the cerebral cortex are increasingly widely used in the analysis and visualization of cortical structure, function and connectivity. From a neuroinformatics perspective, dealing with surface-related data poses a number of challenges. These include the multiplicity of configurations in which surfaces are routinely viewed (e.g. inflated maps, spheres and flat maps), plus the diversity of experimental data that can be represented on any given surface. To address these challenges, we have developed a surface management system (SuMS) that allows automated storage and retrieval of complex surface-related datasets. SuMS provides a systematic framework for the classification, storage and retrieval of many types of surface-related data and associated volume data. Within this classification framework, it serves as a version-control system capable of handling large numbers of surface and volume datasets. With built-in database management system support, SuMS provides rapid search and retrieval capabilities across all the datasets, while also incorporating multiple security levels to regulate access. SuMS is implemented in Java and can be accessed via a Web interface (WebSuMS) or using downloaded client software. Thus, SuMS is well positioned to act as a multiplatform, multi-user 'surface request broker' for the neuroscience community.

NASA Discipline Neuroscience↗
DOE OSTI2025

Integrated Molten Salt Reactor Modeling Capabilities in NEAMS Thermal Hydraulics Tools

The DOE neams program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad range of advanced reactor concepts. The research and development approach under the thermal fluids technical area synergistically combines three length and time scales in a hierarchical multi-scale approach. To enable multi-scale thermal fluids capability using these codes, a key joint effort has been underway to develop an integrated system- and engineering-scale thermal fluids analysis capability, through integration of SAM and Pronghorn codes, both based on the MOOSE framework. This report summarizes recent advances in developing an integrated system- and engineering-scale modeling capability for the msr concept, which has gained significant interest in recent years. A consistent framework was established by coupling Pronghorn and SAM through the Saline interface, with thermophysical properties provided by the Molten Salt Thermal Property Database (MSTDB-TP). Further improvements were made to the coupling schemes and domain-overlapping strategies, enhancing the stability and robustness of multi-code simulations. Verification and validation efforts demonstrate the accuracy of this integration across a range of benchmark problems, including one-dimensional heated pipe flows, three-dimensional natural convection loops with evolving isotopic compositions, and \gls{msre} demonstration cases. Within Pronghorn, new capabilities were introduced to model corrosion and noble-metal plating phenomena, supported by an extended thermal-hydraulics framework and refined turbulence treatments. To capture two-phase flow behavior, a multiphase Euler–Euler model was implemented in Pronghorn, including advanced closure relations, high-resolution advection techniques, and capillary force reconstruction. Preliminary verification cases confirm the fidelity of the approach, while planned validation efforts target canonical multiphase benchmarks and application to msr components such as the msre pump bowl. Finally, updates to SAM’s msr mass transfer modeling were extended to consider noble gas migration into porous structures like graphite. The point kinetics model was updated to include reactivity feedback contributions from any defined species, such as xenon. The gas transport model was expanded for applicability to gas mixtures, bubble efflux phenomena, and species transport between liquid and gas phases. A selection of multi-scale Sherwood number correlations from MOSCATO/NekRS and multi-phase correlations from literature have been added for improved accuracy in calculating mass transfer coefficients. A companion effort on developing system-level redox corrosion has also been incorporated into SAM. Collectively, these enhancements strengthen the predictive capability of SAM and Pronghorn for simulating MSR thermal-hydraulics, corrosion, multiphase behavior, and fission-product transport, providing a more complete toolset for design, safety analysis, and licensing support of next-generation \gls{msr}s.

42 - ENGINEERING↗
DOE OSTI2022

Enabling Modular Autonomous Feedback‐Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration

Abstract Materials acceleration platforms (MAPs) operate on the paradigm of integrating combinatorial synthesis, high‐throughput characterization, automatic analysis, and machine learning. Within a MAP, one or multiple autonomous feedback loops may aim to optimize materials for certain functional properties or to generate new insights. The scope of a given experiment campaign is defined by the range of experiment and analysis actions that are integrated into the experiment framework. Herein, the authors present a method for integrating many actions within a hierarchical experimental laboratory automation and orchestration (HELAO) framework. They demonstrate the capability of orchestrating distributed research instruments that can incorporate data from experiments, simulations, and databases. HELAO interfaces laboratory hardware and software distributed across several computers and operating systems for executing experiments, data analysis, provenance tracking, and autonomous planning. Parallelization is an effective approach for accelerating knowledge generation provided that multiple instruments can be effectively coordinated, which the authors demonstrate with parallel electrochemistry experiments orchestrated by HELAO. Efficient implementation of autonomous research strategies requires device sharing, asynchronous multithreading, and full integration of data management in experimental orchestration, which to the best of the authors’ knowledge, is demonstrated for the first time herein.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effects of structure and volcanic stratigraphy on groundwater and surface water flow: Hat Creek basin, California, USA

Abstract Hydrogeologic systems in the southern Cascade Range in California (USA) develop in volcanic rocks where morphology, stratigraphy, extensional structures, and attendant basin geometry play a central role in groundwater flow paths, groundwater/surface-water interactions, and spring discharge locations. High-volume springs (greater than 3 m 3 /s) flow from basin-filling (<800 ka) volcanic rocks in the Hat Creek and Fall River tributaries and contribute approximately half of the average annual flow of the Pit River, the largest tributary to Shasta Lake. A hydrogeologic conceptual framework is constructed for the Hat Creek basin combining new geologic mapping, water-well lithologic logs, a database of active faults, LiDAR mapping of faults and volcanic landforms, streamflow measurements and airborne thermal infrared remote sensing of stream temperature. These data are used to integrate the geologic structure and the volcanic and volcaniclastic stratigraphy to create a three-dimensional interpretation of the hydrogeology in the basin. Two large streamflow gains from focused groundwater discharge near Big Spring and north of Sugarloaf Peak result from geologic barriers that restrict lateral groundwater flow and force water into Hat Creek. The inferred groundwater-flow barriers divide the aquifer system into at least three leaky compartments. The two downstream compartments lose streamflow in the upstream reaches (immediately downstream of the groundwater-flow barriers) and gain in downstream reaches with the greatest inflows immediately upstream of the barriers.

Geology↗
DOE OSTI2023

Estimating building occupancy: a machine learning system for day, night, and episodic events

Building occupancy research increasingly emphasizes understanding the social and physical dynamics of how people occupy space. Opportunities in the open source domain including social media, Volunteered Geographic Information, crowdsourcing, and sensor data have proliferated, resulting in the exploration of building occupancy dynamics at varying spatiotemporal scales. At Oak Ridge National Laboratory, research into building occupancies through the development of a global learning framework that accommodates exploitation of open source authoritative sources, including governmental census and surveys, journal articles, real estate databases, and more, to report national and subnational building occupancies across the world continues through the Population Density Tables (PDT) project. This probabilistic learning system accommodates expert knowledge, experience, and open-source data to capture local, socioeconomic, and cultural information about human activity. It does so through a systematic process of data harmonization techniques in the development of observation models for over 50 building types to dynamically update baseline estimates and report probabilistic diurnal and episodic building occupancy estimates. This discussion will explore how PDT is implemented at scale and expanded based on the development of observation model classes and will explain how to interpret and spatially apply the reported probability occupancy estimates and uncertainty.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Adaptive behavior and different thermal experiences of real people: A Bayesian neural network approach to thermal preference prediction and classification

Various observed and unquantifiable factors affect the thermal comfort of occupants in indoor environments and can lead to high uncertainty in the prediction and classification of their thermal preferences. The behavioral adaptation of occupants, by operating window systems for example, changes their thermal experience and expectations and therefore contributes to even higher prediction uncertainty. In this study, we applied a Bayesian neural network (BNN) algorithm to build a predictive model for occupant thermal preference using the ASHRAE Global Thermal Comfort Database II. The Bayesian method allows us to synthesize prior knowledge and available measurements into a unified modeling framework. It also offers a way to express and quantify uncertainty. Here we have performed a systematic study to test the efficiency and robustness of different BNN model configurations. In this study, the results show that the BNN model outperforms conventional thermal comfort models such as Predicted Mean Vote (PMV) and adaptive comfort model. The BNN model tends to produce more confident “prefer cooler” predictions with high possibility and low uncertainty. In contrast, the BNN model produces less certain predictions for “prefer no change” and “prefer warmer” across all occupants. Our findings suggest that linking occupants’ subjective evaluation measures and window opening/closing behavior to thermal comfort modeling effectively improves predictive performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

EvoNet: A phylogenomic and systems biology approach to identify genes underlying plant survival in marginal, low‐N soils

The DOE‐BER “EvoNet” project investigates the genetic and molecular basis of plant resilience in extreme environments. We do this by identifying key genes that enable “extreme survivor” species to thrive in the nitrogen-poor soils of Chile’s hyper-arid Atacama Desert. Our collections focus on 32 Atacama extremophile species, including seven grass species with potential biofuel applications. To identify genes-of-importance to survival we compared genomic and transcriptomic profiles of extremophile species that thrive in the Atacama to those of closely related “sister” species from nitrogen-rich arid and mesic regions of California. Deep RNA sequencing and de novo transcriptome assembly across these triplet species sets supported a phylogenomic framework for identifying positively selected genes associated with adaptive divergence. Our integrative analysis combined ecological and environmental data, metagenomics, evolutionary and systems biology, and metabolomics. This enabled us to create an unprecedented framework for systematically understanding how non-model plants have adapted to survive in extreme conditions. Our resulting database of positively selected ortholog groups in the extremophile plants offers promising targets for engineering crop and biofuel species with enhanced resilience to drought and extreme weather. Additionally, our newest dataset explores and exploits a complementary metabolomic approach. This new aspect provides innovative strategies to manipulate plant cell metabolism, further supporting efforts to improve agricultural productivity in the face of extreme climates. Importantly, our combined evolutionary- and metabolomic-based strategies focused on convergent patterns of adaptation, providing a genetic and metabolomic toolkit for improving crop and biofuel resilience across diverse plant species. Finally, our novel exploration of ecological and evolutionary dynamics delivered to the community a phylogenomic computational pipeline called “PhyloGeneious.” Our continued adaptations of this pipeline are publicly available to expedite evolutionary genomic research for future scientific discoveries. In total, our DOE-BER has provided genomic, metabolomic, and computational strategies to understand how extremophile plants provide evolutionary and physiological targets for improving agricultural and biofuel production.

59 BASIC BIOLOGICAL SCIENCES↗