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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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All sources NASA NTRS DOE OSTI

DOE OSTI2021

CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Results: The initial data collection is achieved with physics-based molecular dynamics simulation. Contact matrices are calculated as the preliminary features extracted from the simulations. To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Finally, conventional and CVAE-based clustering methods are compared with metrics to rank the submolecular structures and propose potential candidates for lead optimization. Conclusion: With no need for extensive structure-activity data, our method provides new hints for drug modification hotspots which can be used to improve drug potency and reduce the lead optimization time. It can potentially become a valuable tool for medicinal chemists.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

Analysis of typical fault-tolerant architectures using HARP

Difficulties encountered in the modeling of fault-tolerant systems are discussed. The Hybrid Automated Reliability Predictor (HARP) approach to modeling fault-tolerant systems is described. The HARP is written in FORTRAN, consists of nearly 30,000 lines of codes and comments, and is based on behavioral decomposition. Using the behavioral decomposition, the dependability model is divided into fault-occurrence/repair and fault/error-handling models; the characteristics and combining of these two models are examined. Examples in which the HARP is applied to the modeling of some typical fault-tolerant systems, including a local-area network, two fault-tolerant computer systems, and a flight control system, are presented.

Bavuso, Salvatore J.↗

NASA NTRS1999

Quantification of Operational Risk Using A Data Mining

What is Data Mining? - Data Mining is the process of finding actionable information hidden in raw data. - Data Mining helps find hidden patterns, trends, and important relationships often buried in a sea of data - Typically, automated software tools based on advanced statistical analysis and data modeling technology can be utilized to automate the data mining process

Perera, J. Sebastian↗

NASA NTRS2005

Simulating Descent and Landing of a Spacecraft

The Dynamics Simulator for Entry, Descent, and Surface landing (DSENDS) software performs high-fidelity simulation of the Entry, Descent, and Landing (EDL) of a spacecraft into the atmosphere and onto the surface of a planet or a smaller body. DSENDS is an extension of the DShell and DARTS programs, which afford capabilities for mathematical modeling of the dynamics of a spacecraft as a whole and of its instruments, actuators, and other subsystems. DSENDS enables the modeling (including real-time simulation) of flight-train elements and all spacecraft responses during various phases of EDL. DSENDS provides high-fidelity models of the aerodynamics of entry bodies and parachutes plus supporting models of atmospheres. Terrain and real-time responses of terrain-imaging radar and lidar instruments can also be modeled. The program includes modules for simulation of guidance, navigation, hypersonic steering, and powered descent. Automated state-machine-driven model switching is used to represent spacecraft separations and reconfigurations. Models for computing landing contact and impact forces are expected to be added. DSENDS can be used as a stand-alone program or incorporated into a larger program that simulates operations in real time.

Balaram, J.↗

DOE OSTI2025

A systematic review of machine learning in groundwater monitoring

With increasing concerns about water scarcity, groundwater has become crucial since this resource provides most of the freshwater needs. However, various human and natural activities often contaminate the groundwater, making it unsuitable for use. Over the years, scientists and engineers have used many methods to predict and track groundwater contamination as part of environmental monitoring. Consequently, there is an urgent need for improved methods, particularly in the face of increasing contamination. Machine learning has sometimes been used to monitor groundwater, air quality, and climate. Traditional methods must be improved due to the complexity and large amount of environmental data. This includes using hybrid models that combine traditional and new techniques. Despite the use of machine learning in many scientific areas, there is a lack of comprehensive reviews focusing on its use in environmental monitoring, especially groundwater monitoring. We aim to fill this gap by exploring machine-learning applications in groundwater monitoring. We discuss relevant methods, their limitations, and future potential. We summarize research on automating data processing and model training using groundwater sensor data. Our research underscores the transformative potential of machine learning to revolutionize long-term groundwater monitoring and contamination detection, providing valuable insights for future research and practical applications.

AI/ML↗

NASA NTRSDate not supplied

SPHINX: An SEP Model Validation Infrastructure developed through Community Challenges and the SEP Scoreboards

Solar Energetic Particle (SEP) events are interesting from a scientific perspective as they are the product of a broad set of physical processes from the corona out through the extent of the heliosphere, and provide insight into processes of particle acceleration and transport that are widely applicable in astrophysics. From the operations perspective, SEP events pose a radiation hazard for aviation, electronics in space, and human space exploration, in particular for missions outside of the Earth’s protective magnetosphere including to the Moon and Mars (Whitman et al 2022). For these reasons, SEP modelers have developed a rich and diverse set of models with a wide variety of aims. Some models probe the basic physics at the heart of particle acceleration and transport. Others produce fast statistical forecasts or employ disruptive new techniques like Machine Learning with the goal to assist end users in making operational decisions. To enable a consistent and quantitative understanding of SEP model performance, a generalized, automated validation infrastructure, called SPHINX, is being developed at NASA SRAG in close collaboration with NASA CCMC, NASA M2M, NOAA SWPC, and BIRA-IASB. This infrastructure has been built up through a multi-year community challenge. Starting in 2018 at the SHINE workshop, an effort was launched through SHINE, ISWAT, and ESWW to encourage quantitative, comprehensive, and consistent validation of SEP models. This effort has defined a set of challenge SEP events with the aim of generating quantitative comparisons between forecasts and observations and a set of challenge “non-events” to assess false alarms. In 2023, these challenge lists have been extended to statistically significant numbers with a prescribed set of rules for producing forecasts and supported through the dedicated SEPVAL working meetings. The participation of the research community has allowed the infrastructure to validate all the types of outputs being produced by SEP models. In parallel, the SPHINX code is being applied to real time forecasts submitted to the SEP Scoreboards, ensuring that the validation infrastructure can interpret forecasts produced in an operational scenario and provide metrics meaningful for operations. Upon completion, SPHINX and its interactive user interface, SPHINX-Web, will be made available for public use.

space weather↗

DOE OSTI2022

Large-scale parametric modeling of spent nuclear fuel dynamics in the 30 cm package drop scenario

Packages used to transport spent nuclear fuel (SNF) are required by the U.S. Code of Federal Regulations 10 CFR 71.71 to demonstrate satisfactory performance during a drop scenario. While the CFR is meant to ensure safe package function, it does not evaluate survival of the SNF within. The U.S. Department of Energy Spent Fuel and Waste Science and Technology program is working on closing the knowledge gap related to the response of SNF to external mechanical loads, including the hypothetical 30 cm package drop scenario in the CFR. In support of this effort, LS-DYNA finite element simulations were developed by Pacific Northwest National Laboratory (PNNL) to model generic drop scenarios at both the package and fuel assembly level. The models were validated against one-third scale package and full scale fuel assembly drop test data and were exercised to predict fuel cladding strains in a narrow range of model configurations. This work describes a large-scale parametric study conducted by PNNL using the previously developed and validated PWR finite element model, with the addition of a new generic BWR assembly model. The motivation for the parametric study was to characterize the broad range of SNF responses in the 30 cm package drop scenario. This was accomplished by varying the drop orientation, fuel assembly type (17x17 PWR and 10x10 BWR), burnup, cladding temperature, spacer grid buckling load, package mass, impact limiter stiffness, and mechanical gap conditions within the basket. A MATLAB framework was developed to automate LS-DYNA model generation and execution on PNNL institutional computing resources. In total, over 2000 simulations were performed. For each simulation, the SNF response was quantified in terms of permanent grid deformation, fuel rod contact pressure, and strains within the fuel rods, guide tubes, and water rods. The results provide valuable insight into the range of responses that could be reasonably expected from SNF in the hypothetical drop scenario, as well as the sensitivity to each input parameter. The results of this parametric study are a key component of the testing and modeling strategy the Spent Fuel and Waste Science and Technology program is using to close the external loads knowledge gap.

Kadooka, Kevin↗

DOE OSTI2026

Applications of Multibody for Everybody (M4E) in Marine Energy

Multibody for Everybody (M4E) is an open-source symbolic dynamics modeling framework designed to automate the derivation of equations of motion and simulation of constrained multibody systems using the joint coordinate formulation.

16 TIDAL AND WAVE POWER↗

NASA NTRS2009

A Verification-Driven Approach to Traceability and Documentation for Auto-Generated Mathematical Software

Model-based development and automated code generation are increasingly used for production code in safety-critical applications, but since code generators are typically not qualified, the generated code must still be fully tested, reviewed, and certified. This is particularly arduous for mathematical and control engineering software which requires reviewers to trace subtle details of textbook formulas and algorithms to the code, and to match requirements (e.g., physical units or coordinate frames) not represented explicitly in models or code. Both tasks are complicated by the often opaque nature of auto-generated code. We address these problems by developing a verification-driven approach to traceability and documentation. We apply the AUTOCERT verification system to identify and then verify mathematical concepts in the code, based on a mathematical domain theory, and then use these verified traceability links between concepts, code, and verification conditions to construct a natural language report that provides a high-level structured argument explaining why and how the code uses the assumptions and complies with the requirements. We have applied our approach to generate review documents for several sub-systems of NASA s Project Constellation.

Denney, Ewen W.↗

DOE OSTI2023

Methodology for physics-informed generation of synthetic neutron time-of-flight measurement data

Accurate neutron cross section data are a vital input to the simulation of nuclear systems for a wide range of applications from energy production to national security. The evaluation of experimental data is a key step in producing accurate cross sections. There is a widely recognized lack of reproducibility in the evaluation process due to its artisanal nature and therefore there is a call for improvement within the nuclear data community. This can be realized by automating/standardizing viable parts of the process, namely, parameter estimation by fitting theoretical models to experimental data. This automation effort could greatly benefit from a synthetic data resource. This work leverages problem-specific physics, Monte Carlo sampling, and a general methodology for data synthesis to generate unlimited, labelled experimental cross-section data that is statistically indistinguishable to the observed data. Heuristic and, where applicable, rigorous statistical comparisons to observed data support this claim. The demonstration is based on/limited to transmission measurements at Rensselaer Polytechnic Institute (RPI) and energy-differential cross sections in the resolved resonance region (RRR). An open-source software is published alongside this article that executes the complete methodology to produce high-utility synthetic datasets. The goal of this work is to provide an approach and corresponding tool that will allow the evaluation community to begin exploring more data-driven, ML-based solutions to long-standing challenges in the field.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1978

The GISS sounding temperature impact test

The impact of DST 5 and DST 6 satellite sounding data on mid-range forecasting was studied. The GISS temperature sounding technique, the GISS time-continuous four-dimensional assimilation procedure based on optimal statistical analysis, the GISS forecast model, and the verification techniques developed, including impact on local precipitation forecasts are described. It is found that the impact of sounding data was substantial and beneficial for the winter test period, Jan. 29 - Feb. 21. 1976. Forecasts started from initial state obtained with the aid of satellite data showed a mean improvement of about 4 points in the 48 and 772 hours Sub 1 scores as verified over North America and Europe. This corresponds to an 8 to 12 hour forecast improvement in the forecast range at 48 hours. An automated local precipitation forecast model applied to 128 cities in the United States showed on an average 15% improvement when satellite data was used for numerical forecasts. The improvement was 75% in the midwest.

Halem, M.↗

NASA NTRSDate not supplied

Development and Demonstration of a Digital NDE Pipeline for Streamlined Analysis of Ultrasonic Data

Currently when nondestructive evaluation (NDE) is performed on composite structures, the results, although recorded digitally are often manually interpreted and indicated (drawn) on the part being inspected by hand. Following this, a determination must be made on how to disposition that part. This decision could be based on engineering guidelines and best practices, rule-of-thumb, expert opinion or finite-element analysis of the part with some approximate representation of the damage. In order to streamline this process for ultrasonic inspection an effort was undertaken as part of NASA Advanced Composites Project to develop the Digital NDE Pipeline. The Digital NDE Pipeline is an integrated tool suite and associated framework that streamlines the inspection and defect disposition process through model-assisted inspection optimization, automated defect analysis of NDE data, and mapping of NDE data into finite element analysis software. This paper will provide an overview of the Digital NDE Pipeline and provide details of the individual tools developed along with the results of applying these tools to a demonstration test case.

Composites↗

NASA NTRS1977

Survey: National Meteorological Center

The National Meteorological Center (NMC) is comprised of three operational divisions (Development, Automation, and Forecast) and an Administrative Division. The Development Division develops and implements mathematical models for forecasting the weather. The Automation Division provides the software and processing services to accommodate the models used in daily forecasts. The Forecasting Division applies a combination of numerical and manual techniques to produce analyses and prognoses up to 120 hr into the future. This guidance material is combined with severe storm information from the National Hurricane Center and the National Severe Storms Forecasting Center to develop locally tailored forecasts by the Weather Service Forecast Offices and, in turn, by the local Weather Service Offices. A very general flow of this information is shown. A more detailed illustration of data flow into, within, and from the NMC is given. The interrelations are depicted between the various meteorological organizations and activities.

Source record↗

NASA NTRS2017

An ODE-Based Wall Model for Turbulent Flow Simulations

Fully automated meshing for Reynolds-Averaged Navier-Stokes Simulations, Mesh generation for complex geometry continues to be the biggest bottleneck in the RANS simulation process; Fully automated Cartesian methods routinely used for inviscid simulations about arbitrarily complex geometry; These methods lack of an obvious & robust way to achieve near wall anisotropy; Goal: Extend these methods for RANS simulation without sacrificing automation, at an affordable cost; Note: Nothing here is limited to Cartesian methods, and much becomes simpler in a body-fitted setting.

Wall Model↗

DOE OSTI2024

Transmission Interconnection Roadmap: Transforming Bulk Transmission Interconnection by 2035

The U.S. electricity system is amid a rapidly occurring and widespread energy transition. Regional, Tribal, state, and customer demand for new energy resources, combined with favorable policies, is driving a rapid rise of interconnection requests. Interconnection processes will need to evolve to handle this larger number of requests today and into the future, as policy and economic drivers continue to motivate significant resource development. This roadmap identifies and organizes nearer- and longer-term solutions to enable transmission interconnection processes to meet this expected demand, and it is intended for a diverse audience of stakeholders participating within transmission interconnection processes. The roadmap is a result of the Interconnection Innovation e-Xchange (i2X) program launched by the U.S. Department of Energy (DOE) in June 2022 to convene stakeholders and address interconnection challenges. The roadmap is organized into four primary goal areas, each important to the overall i2X mission to enable a simpler, faster, and fairer interconnection of clean energy resources while enhancing the reliability, resiliency, and security of our electric grid. The first goal aims to improve interconnection data transparency, to aid interconnection customers’ ability to screen and site potential projects, better enable third-party modeling, facilitate more process automation, enhance competition while ensuring equitable outcomes, and enable benchmarking, tracking, and auditing of interconnection processes and reforms. The second goal covers solutions to improve queue management practices, affected system studies, fair processes, and workforce development. The third goal incorporates solutions that aim to improve cost allocation, reduce costs to electricity consumers, enhance the coordination between transmission planning and the interconnection process, and optimize the rightsizing of transmission investment through improvements in interconnection studies. The fourth and final goal aims to reduce the performance issues not identified during interconnection studies by updating technical requirements within interconnection studies, models, and tools while also improving industry interconnection standards.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2001

Efficient Translation of LTL Formulae into Buchi Automata

Model checking is a fully automated technique for checking that a system satisfies a set of required properties. With explicit-state model checkers, properties are typically defined in linear-time temporal logic (LTL), and are translated into B chi automata in order to be checked. This report presents how we have combined and improved existing techniques to obtain an efficient LTL to B chi automata translator. In particular, we optimize the core of existing tableau-based approaches to generate significantly smaller automata. Our approach has been implemented and is being released as part of the Java PathFinder software (JPF), an explicit state model checker under development at the NASA Ames Research Center.

Giannakopoulou, Dimitra↗

DOE OSTI2021

Human-automated vehicle interactions

This dissertation is proposed to answer the question: how can the interactions between human and automated vehicles be used to improve the overall performance of automated driving technology? Multiple different modules in automated vehicles such as the perception, motion plan and motion control modules can potentially be benefitted from human-automated vehicle interactions. For perception module, the self-correction of faulty sensors can be achieved using human demonstration data. For motion plan and motion control modules, the performance of the low-level motion controller can be improved with the help of human demonstration, and the behavior of the motion planner can be improved using human intervention data during automated driving. Moreover, a better model for a human driver could improve the overall efficiency and comfort of vehicles in connected mixed traffic. In this dissertation, the technical research toward these goals has been completed and has resulted in several peer-reviewed publications. Optimization methods and model predictive control are used extensively to improve energy efficiency while maintaining safe and comfort driving. An inverse model predictive control (IMPC) method has been developed and it has been proven to be effective in modeling the motion of human driven vehicles. The proposed method has demonstrated its benefits in both connected automated highway driving and the bilateral adaptation of human driver and automated driving controller in human-in-the loop simulations. The proposed future research seeks to broaden the application of IMPC by considering a more comprehensive cost function design and applying it to more complex driving situations.

Guo, Longxiang↗

DOE OSTI2021

HUMAN-AUTOMATED VEHICLE INTERACTIONS

Guo, Longxiang↗