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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 199 records · Page 11

Assessing and benchmarking the fidelity of posterior inference methods for astrophysics data analysis

In this era of large and complex astronomical survey data, interpreting, validating, and comparing inference techniques becomes increasingly difficult. This is particularly critical for emerging inference methods like Simulation-Based Inference (SBI), which offer significant speedup potential and posterior modeling flexibility, especially when deep learning is incorporated. We present a study to assess and compare the performance and uncertainty prediction capability of Bayesian inference algorithms – from traditional MCMC sampling of analytic functions to deep learning-enabled SBI. We focus on testing the capacity of hierarchical inference modeling in those scenarios. Before we extend this study to cosmology, we first use astrophysical simulation data to ensure interpretability. We demonstrate a probabilistic programming implementation of hierarchical and non-hierarchical Bayesian inference using simulations derived from the DeepBench software library, a benchmarking tool developed by our group that generates simple and controllable astrophysical objects from first principles. This study will enable astronomers and physicists to harness the inference potential of these methods with confidence.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Going under the hood of MontePy: A python API for MCNP input files [Slides]

MontePy is an open-source python software library for reading, editing, and writing MCNP input files. This presentation was given to a university research group interested in it. MontePy provides an object-oriented interface for working with these MCNP input files. It uses a lexer and parser system in order to create a concrete syntax tree representing the input from the input file.

97 MATHEMATICS AND COMPUTING↗

End-to-end optimization for battery materials and molecules by combining graph neural networks and reinforcement learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to design new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

A Review of the Generic Grid-Forming Model Used by the System Operator in Chile

The objective in this project is to verify the applicability of using generic electro-magnetic transient domain models of GFM technology through a wide range of tests and system conditions proposed by subject matter experts of GFM technology through a wide range of tests and system conditions proposed by subject matter experts. For this study, we used the generic GFM electro-magnetic transient model available in the EMTP (Electromagnetic Transient Program) software library, and we assessed the model’s various GFM capabilities through 12 tests. In this report, we compare the performance of the model with that of an original equipment manufacturer (OEM) GFM model. We also share the key insights and lessons learned from this work.

24 POWER TRANSMISSION AND DISTRIBUTION↗

End-to-End Optimization for Battery Materials and Molecules by Combining Graph Neural Networks and Reinforcement Learning

The National Renewable Energy Laboratory (NREL), together with the Colorado School of Mines (CSM) and Colorado State University (CSU), has developed a machine learning-enhanced approach to the design of new battery materials. Currently, such materials are designed in part via numerous expensive high-fidelity computational simulations that predict the performance of a given composition. Even with computational screening tools, the vast landscape of possible molecular or crystal structures exceeds current and future computational capacity. Improving the efficiency by which new materials can be optimized will therefore disrupt the cost, risk, and time required to bring new energy solutions to the marketplace. Predicting the properties of an organic molecule or periodic crystalline material given its structure has grown increasingly common. These approaches leverage large-scale computational and experimental databases and ML approaches such as graph neural networks. The inverse design problem of finding a material that possesses desired properties is substantially more challenging, since enumerating all valid material structures is not feasible. In this project, we leveraged recent success in reinforcement learning to efficiently navigate this high-dimensional search space. Just as algorithms can find the optimal chess moves from nearly limitless options, we train an approach to evolve a simple starting structure into a complex structure that possess the desired properties. Our solution has been demonstrated by applying it to two related design application tasks for short- and long-term energy storage, respectively: (1) the design of solid-state ion conductors and (2) the design of organic redox-active materials. The project has resulted an open-source software library for material design, documented examples of applying the library to both organic and inorganic material optimization, and peer-reviewed publications detailing the data, computational models, and resulting candidate materials.

25 ENERGY STORAGE↗

Code Coverage Status of the ARC Code PERSENT

The Argonne Reactor Code (ARC) software system supports users in their fast reactor design goals by providing neutronic, thermal-hydraulic, and structural analysis capabilities. PERSENT fulfills the role of generating reactivity coefficients for a given time point of a REBUS calculation usable in a point kinetics based safety analysis capability. PERSENT also provides a sensitivity coefficient capability on eigenvalue, reactivity worth, and several other key coefficients that are used in the follow-on safety analysis. Given a co-variance matrix, PERSENT can carry out the uncertainty quantification to indicate the amount of error in the reactivity coefficients derived from the errors in the cross section measurements. With continued improvement of computational resources, many of the geometry modeling capabilities in DIF3D that were primarily used in low order schemes are not really needed anymore. Today, the diffusion and transport capabilities of DIF3D-VARIANT are primarily used in the reactor design process with some scattered usage of DIF3D-FD and DIF3D-Nodal. PERSENT is part of the ARC code system and is built around DIF3D-VARIANT and the flux solution it provides. The purpose of the present work is to identify a set of test problems for PERSENT and assess the code coverage of PERSENT for those test problems. PERSENT treats the DIF3D executable as an external executable and thus the code coverage considerations only need to focus on the PERSENT source code and only a fraction of the connected modules in the existing ARC software library. The goal is to document what parts of the existing PERSENT code are touched by the set of test problems and which are not. Because the verification work done on PERSENT was focused on the most common uses of PERSENT for fast reactor analysis, the code coverage assessment of those capabilities is the highest priority. This will ensure that nothing is being missed by the existing verification test problems that users of PERSENT rely upon. The code coverage analysis of PERSENT was performed with the Code Coverage Tool of the Intel Fortran compiler which requires modifications to the compilation of PERSENT. The detailed coverage tables are given for each submodule of PERSENT. Most of the uncovered parts/files could be easily ignored because they are either for error message and debugging output or not needed by PERSENT today. Only a few uncovered parts of PERSENT deserve extending the verification test suite.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Tractometry of the Human Connectome Project: resources and insights

The Human Connectome Project (HCP) has become a keystone dataset in human neuroscience, with a plethora of important applications in advancing brain imaging methods and an understanding of the human brain. We focused on tractometry of HCP diffusion-weighted MRI (dMRI) data. We used an open-source software library (pyAFQ; https://yeatmanlab.github.io/pyAFQ) to perform probabilistic tractography and delineate the major white matter pathways in the HCP subjects that have a complete dMRI acquisition (n = 1,041). We used diffusion kurtosis imaging (DKI) to model white matter microstructure in each voxel of the white matter, and extracted tract profiles of DKI-derived tissue properties along the length of the tracts. We explored the empirical properties of the data: first, we assessed the heritability of DKI tissue properties using the known genetic linkage of the large number of twin pairs sampled in HCP. Second, we tested the ability of tractometry to serve as the basis for predictive models of individual characteristics (e.g., age, crystallized/fluid intelligence, reading ability, etc.), compared to local connectome features. To facilitate the exploration of the dataset we created a new web-based visualization tool and use this tool to visualize the data in the HCP tractometry dataset. Finally, we used the HCP dataset as a test-bed for a new technological innovation: the TRX file-format for representation of dMRI-based streamlines. We released the processing outputs and tract profiles as a publicly available data resource through the AWS Open Data program's Open Neurodata repository. We found heritability as high as 0.9 for DKI-based metrics in some brain pathways. We also found that tractometry extracts as much useful information about individual differences as the local connectome method. We released a new web-based visualization tool for tractometry—“Tractoscope” (https://nrdg.github.io/tractoscope). We found that the TRX files require considerably less disk space-a crucial attribute for large datasets like HCP. In addition, TRX incorporates a specification for grouping streamlines, further simplifying tractometry analysis.

59 BASIC BIOLOGICAL SCIENCES↗

Extending reliability: Transformational tailoring of abstract mathematical software

Methods for automatically constructing concrete executable programs from an abstract prototype program by applying transformations based on theorems of matrix algebra and on algebraic properties of programming languages are described. These methods provide a user with highly efficient programs tailored to his environment while maintaining the advantages of high reliability and low cost associated with routines from the best mathematical software libraries. Also, the transformations which produce such programs represent a formal codification of rules for writing linear algebra programs.

Boyle, J. M.↗

A laboratory investigation of the variability of cloud reflected radiance fields

A method to determine the radiative properties of complex cloud fields was developed. A Cloud field optical simulator (CFOS) was constructed to simulate the interaction of cloud fields with visible radiation. The CFOS was verified by comparing experimental results from it with calculations performed with a Monte Carlo radiative transfer model. A software library was developed to process, reduce, and display CFOS data. The CFSOS was utilized to study the reflected radiane patterns from simulated cloud fields.

Mckee, T. B.↗

SAGA: A project to automate the management of software production systems

The Software Automation, Generation and Administration (SAGA) project is investigating the design and construction of practical software engineering environments for developing and maintaining aerospace systems and applications software. The research includes the practical organization of the software lifecycle, configuration management, software requirements specifications, executable specifications, design methodologies, programming, verification, validation and testing, version control, maintenance, the reuse of software, software libraries, documentation, and automated management.

Campbell, Roy H.↗

Application of optimization techniques to spacecaft fuel usage minimization in deep space navigation

Mathematical analysis of the minimization of spacecraft fuel usage for both impulsive and finite motor burns is presented. A high precision integrated trajectory search program (SEPV) and several optimization software libraries are used to solve minimum fuel usage problems. The SEPV program has the capacity to vary either the initial spacecraft state or the finite burn parameters to acquire a specified set of target values. Several test examples for the Voyager 2 Uranus Encounter and the Galileo Jupiter Orbiter are presented to show that spacecraft fuel consumption can be minimized in targeting maneuver strategies. The fuel savings achieved by the optimum solution can be significant.

Wang, Tseng-Chan↗

Survey of optimization techniques for nonlinear spacecraft trajectory searches

Mathematical analysis of the optimal search of a nonlinear spacecraft trajectory to arrive at a set of desired targets is presented. A high precision integrated trajectory program and several optimization software libraries are used to search for a converged nonlinear spacecraft trajectory. Several examples for the Galileo Jupiter Orbiter and the Ocean Topography Experiment (TOPEX) are presented that illustrate a variety of the optimization methods used in nonlinear spacecraft trajectory searches.

Wang, Tseng-Chan↗

Automated reuseable components system study results

The Automated Reusable Components System (ARCS) was developed under a Phase 1 Small Business Innovative Research (SBIR) contract for the U.S. Army CECOM. The objectives of the ARCS program were: (1) to investigate issues associated with automated reuse of software components, identify alternative approaches, and select promising technologies, and (2) to develop tools that support component classification and retrieval. The approach followed was to research emerging techniques and experimental applications associated with reusable software libraries, to investigate the more mature information retrieval technologies for applicability, and to investigate the applicability of specialized technologies to improve the effectiveness of a reusable component library. Various classification schemes and retrieval techniques were identified and evaluated for potential application in an automated library system for reusable components. Strategies for library organization and management, component submittal and storage, and component search and retrieval were developed. A prototype ARCS was built to demonstrate the feasibility of automating the reuse process. The prototype was created using a subset of the classification and retrieval techniques that were investigated. The demonstration system was exercised and evaluated using reusable Ada components selected from the public domain. A requirements specification for a production-quality ARCS was also developed.

Gilroy, Kathy↗

Direct adaptive control of a PUMA 560 industrial robot

The implementation and experimental validation of a new direct adaptive control scheme on a PUMA 560 industrial robot is described. The testbed facility consists of a Unimation PUMA 560 six-jointed robot and controller, and a DEC MicroVAX II computer which hosts the Robot Control C Library software. The control algorithm is implemented on the MicroVAX which acts as a digital controller for the PUMA robot, and the Unimation controller is effectively bypassed and used merely as an I/O device to interface the MicroVAX to the joint motors. The control algorithm for each robot joint consists of an auxiliary signal generated by a constant-gain Proportional plus Integral plus Derivative (PID) controller, and an adaptive position-velocity (PD) feedback controller with adjustable gains. The adaptive independent joint controllers compensate for the inter-joint couplings and achieve accurate trajectory tracking without the need for the complex dynamic model and parameter values of the robot. Extensive experimental results on PUMA joint control are presented to confirm the feasibility of the proposed scheme, in spite of strong interactions between joint motions. Experimental results validate the capabilities of the proposed control scheme. The control scheme is extremely simple and computationally very fast for concurrent processing with high sampling rates.

Seraji, Homayoun↗

Advanced data acquisition and display techniques for laser velocimetry

The Basic Aerodynamics Research Tunnel (BART) has been equipped with state-of-the-art instrumentation for acquiring the data needed for code validation. This paper describes the three-component LDV and the workstation-based data-acquisition system (DAS) which has been developed for the BART. The DAS allows the use of automation and the quick integration of advanced instrumentation, while minimizing the software development time required between investigations. The paper also includes a description of a graphics software library developed to support the windowing environment of the DAS. The real-time displays generated using the graphics library help the researcher ensure the test is proceeding properly. The graphics library also supports the requirements of posttest data analysis. The use of the DAS and graphics libraries is illustrated by presenting examples of the real-time and postprocessing display graphics for LDV investigations.

Kjelgaard, Scott O.↗

Advanced data visualization and sensor fusion: Conversion of techniques from medical imaging to Earth science

Hughes Aircraft Company and the University of Chicago propose to transfer existing medical imaging registration algorithms to the area of multi-sensor data fusion. The University of Chicago's algorithms have been successfully demonstrated to provide pixel by pixel comparison capability for medical sensors with different characteristics. The research will attempt to fuse GOES, AVHRR, and SSM/I sensor data which will benefit a wide range of researchers. The algorithms will utilize data visualization and algorithm development tools created by Hughes in its EOSDIS prototyping. This will maximize the work on the fusion algorithms since support software (e.g. input/output routines) will already exist. The research will produce a portable software library with documentation for use by other researchers.

Savage, Richard C.↗