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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 127 records · Page 7

Robust High-Throughput Phenotyping with Deep Segmentation Enabled by a Web-Based Annotator

The abilities of plant biologists and breeders to characterize the genetic basis of physiological traits are limited by their abilities to obtain quantitative data representing precise details of trait variation, and particularly to collect this data at a high-throughput scale with low cost. Although deep learning methods have demonstrated unprecedented potential to automate plant phenotyping, these methods commonly rely on large training sets that can be time-consuming to generate. Intelligent algorithms have therefore been proposed to enhance the productivity of these annotations and reduce human efforts. We propose a high-throughput phenotyping system which features a Graphical User Interface (GUI) and a novel interactive segmentation algorithm: Semantic-Guided Interactive Object Segmentation (SGIOS). By providing a user-friendly interface and intelligent assistance with annotation, this system offers potential to streamline and accelerate the generation of training sets, reducing the effort required by the user. Our evaluation shows that our proposed SGIOS model requires fewer user inputs compared to the state-of-art models for interactive segmentation. As a case study of the use of the GUI applied for genetic discovery in plants, we present an example of results from a preliminary genome-wide association study (GWAS) of in planta regeneration in Populus trichocarpa (poplar). We further demonstrate that the inclusion of a semantic prior map with SGIOS can accelerate the training process for future GWAS, using a sample of a dataset extracted from a poplar GWAS of in vitro regeneration. The capabilities of our phenotyping system surpass those of unassisted humans to rapidly and precisely phenotype our traits of interest. The scalability of this system enables large-scale phenomic screens that would otherwise be time-prohibitive, thereby providing increased power for GWAS, mutant screens, and other studies relying on large sample sizes to characterize the genetic basis of trait variation. Our user-friendly system can be used by researchers lacking a computational background, thus helping to democratize the use of deep segmentation as a tool for plant phenotyping.

54 ENVIRONMENTAL SCIENCES↗

DeePMD-kit v2: A software package for deep potential models

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features, such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, DP-range correction, DP long range, graphics processing unit support for customized operators, model compression, non-von Neumann molecular dynamics, and improved usability, including documentation, compiled binary packages, graphical user interfaces, and application programming interfaces. This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, this article presents a comprehensive procedure for conducting molecular dynamics as a representative application, benchmarks the accuracy and efficiency of different models, and discusses ongoing developments.

97 MATHEMATICS AND COMPUTING↗

CORAL Prototype Implementation (CORAL) v0.1

This is prototype code that implements many of the concepts in our invention, "The CORAL Framework for FAIR Data Management and Analysis" (ROI 2019-123, attached). The code includes a back end module that interfaces with third party open source software (ArangoDB), and a front end user interface (UI) that allows user interaction with the software through a web interface.

Chandonia, John-Marc↗

CORAL Prototype Implementation (CORAL) v0.1

This is prototype code that implements many of the concepts in our invention, "The CORAL Framework for FAIR Data Management and Analysis" (ROI 2019-123, attached). The code includes a back end module that interfaces with third party open source software (ArangoDB), and a front end user interface (UI) that allows user interaction with the software through a web interface.

Chandonia, John-Marc↗

Web application for machining parameter recommendation using visual analytics

The computer codes create a web application including multiple user interfaces, visualizations, interaction modules between the user, and visualizations. The visualizations will be interactive, allowing users to query the data directly, and they will be arranged in a dashboard. When selections are made in one visualization, filters will be applied to all other visualizations providing a coordinated system for asking questions about the data. The visualization can be utilized for manufacturing data management, analysis, and recommendation.

Chae, Junghoon↗

NMDQi Thermal-hydraulic Optimization, Analysis, and Scoping Tool (TOAST)

The Thermal-hydraulic Optimization, Analysis, and Scoping Tool (TOAST) is developed to support the thermal-hydraulic aspects for the design of optimal irradiation vehicles for the Nuclear Materials Discovery and Qualification initiative (NMDQi). TOAST is currently a MATLAB-based tool that utilizes a simplified steady-state analytical model where a radial thermal resistance circuit is utilized to account for conduction through up to 2 capsules, a gas gap, a thermal bond, a sample cladding, and a sample, as well as the convection from a water coolant outside the capsules. The geometry is discretized axially along the user-defined height of a basket with a user-defined number of points/nodes, essentially turning TOAST into a semi-2D heat transfer analysis utility for cylindrical irradiation vehicles with practically any configuration, solving for temperatures radially at multiple axial locations. TOAST utilizes a Graphical User Interface (GUI) in-which a user can define the geometrical layout, the materials utilized for each component, the coolant characteristics, and the required solution. The user can define the geometry by inputting the diameters, thicknesses, and heights for each component, whereas the materials are defined via the user-provided constant or variable thermal conductivities. The user can select the coolant's inlet temperature, pressure, and the pressure drop across the height of the problem (which is used to calculate the velocity of the flow). Finally, the user can choose to solve for a sample heat generation rate limit by inputting temperature limits for the sample and capsules or can choose to purely solve for the axial temperature distributions of each component by inputting a pre-selected heat generation rate. Either way, TOAST provides the user with axial temperature distributions of all the components including the coolant, and the heat generation rate limit as well as the maximum outlet coolant temperature. The user can also choose to do one of 6 sensitivity analyses in TOAST. The sensitivity analyses yield plots of the sensitivity of the heat generation rate limit, the maximum coolant temperature, and the pressure limit for the annular components due to perturbations in 1-2 unknown variables based on the selected sensitivity analysis. Benchmarks between computations in TOAST and equivalent 2D axis symmetric ABAQUS models are presented, showing that TOAST results are within less than 3% of ABAQUS results in most cases, and a maximum of 8% difference in some cases. The benchmarks also revealed that this uncertainty is tied to the selection of an appropriate Nusselt number correlation and appropriate thermal conductivities, which the user can do from the GUI. Regardless, TOAST is demonstrated as a computationally efficient, highly accessible, and accurate utility for optimization and scoping s of studies different irradiation vehicles.

42 ENGINEERING↗

MATBOX, an Open-Source Microstructure Analysis Toolbox for Meshing, Generation, Segmentation, and Characterization of 3D Heterogenous Volumes

Battery performance is strongly correlated with electrode microstructural properties. To account for its impact, lithium-ion battery (LIB) models either abstract the microstructural heterogeneity of composite electrodes using effective macroscopic properties (macro- or meso- scale models) or directly solve the system of equations on the microstructure geometry or mesh (microstructure-scale models). Therefore, to be adequate, both families of models require information from the microstructure geometry, which can be provided by the numerical tool presented in this work. MATBOX is a MATLAB open-source application [1] developed by NREL for performing various microstructure-related tasks including microstructure numerical generation, image filtering and microstructure segmentation, microstructure characterization and correlation, visualization, and microstructure meshing. MATBOX was originally developed for the analysis of LIB electrode microstructures; however, the algorithms provided by the toolbox are widely applicable to other heterogeneous materials. The toolbox provides a user-friendly experience thanks to a Graphical-User Interface, requires no coding by the user, and is well documented. This presentation will illustrate various MATBOX features for the characterization of a LIB electrode, including a fully automated Representative Volume Element (RVE) analysis, the numerical generation of complex 'virtual' microstructure, including dual-layer electrodes and carbon-binder additive phase, and the meshing of a complex NMC/graphite full cell microstructure suitable for 3D finite-element modeling. Other modules (segmentation, visualization, and correlation) will be briefly presented. Thanks to its modular, open-source approach, MATBOX can easily incorporate third-party algorithms to eventually build a standard in the field that will benefit the whole scientific community. Effective diffusion coefficient [2], additive phase numerical generation [3], and meshing [4] third-party algorithms have been already integrated in the toolbox with more to come.

DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗

epJSON Editor

The software provides an interface to the EnergyPlus input file, providing similar functionality to the IdfEditor tool but written in Python and specifically targeting the JSON-formatted input file. This interface occupies (as IdfEditor did previously) the niche between directly editing the input file and use of a more full-featured graphical user interface, providing both advanced and novice users with a simple interface. An extensive effort was made to gather stakeholder feedback in order to avoid merely duplicating the features of IdfEditor and to build an interface that met the needs of users both now and into the future.

Glazer, Jason↗

Machine learning model explanation apparatus and methods

Explanation apparatus and methods are described. In one aspect, an explanation apparatus includes processing circuity configured to access a source instance which has been classified by a machine learning model; create associations of the source instance with a plurality of training instances; and process the associations of the source instance and the training instances to identify a first subset of the training instances which have less relevance to the classification decision of the source instance by the machine learning model compared with a second subset of the training instances; and an interface configured to communicate information to a user, and wherein the processing circuitry is configured to control the user interface to communicate the second subset of the training instances to the user as evidence to explain the classification of the source instance by the machine learning model.

Arendt, Dustin↗

The Pixel Anomaly Detection Tool : a user-friendly GUI for classifying detector frames using machine-learning approaches

Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code.

47 OTHER INSTRUMENTATION↗

Resolving experimental biases in the interpretation of diffusion experiments with a user-friendly numerical reactive transport approach

The reactive transport code CrunchClay was used to derive effective diffusion coefficients (D e ), clay porosities (ε), and adsorption distribution coefficients (K D ) from through-diffusion data while considering accurately the influence of unavoidable experimental biases on the estimation of these diffusion parameters. These effects include the presence of filters holding the solid sample in place, the variations in concentration gradients across the diffusion cell due to sampling events, the impact of tubing/dead volumes on the estimation of diffusive fluxes and sample porosity, and the effects of O-ring-filter setups on the delivery of solutions to the clay packing. Doing so, the direct modeling of the measurements of (radio)tracer concentrations in reservoirs is more accurate than that of data converted directly into diffusive fluxes. While the above-mentioned effects have already been described individually in the literature, a consistent modeling approach addressing all these issues at the same time has never been described nor made easily available to the community. A graphical user interface, CrunchEase, was created, which supports the user by automating the creation of input files, the running of simulations, and the extraction and comparison of data and simulation results. While a classical model considering an effective diffusion coefficient, a porosity and a solid/solution distribution coefficient (D e –ε–K D ) may be implemented in any reactive transport code, the development of CrunchEase makes it easy to apply by experimentalists without a background in reactive transport modeling. CrunchEase makes it also possible to transition more easily from a D e –ε–K D modeling approach to a state-of-the-art process-based understanding modeling approach using the full capabilities of CrunchClay, which include surface complexation modeling and a multi-porosity description of the clay packing with charged diffuse layers.

58 GEOSCIENCES↗

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗

Assessing the release, transport, and retention of radioactive aerosols from hypothetical breaches in spent fuel storage canisters

Interim dry storage of spent nuclear fuel involves storing the fuel in welded stainless-steel canisters. Under certain conditions, the canisters could be subjected to environments that may promote stress corrosion cracking leading to a risk of breach and release of aerosol-sized particulate from the interior of the canister to the external environment through the crack. Research is currently under way by several laboratories to better understand the formation and propagation of stress corrosion cracks, however little work has been done to quantitatively assess the potential aerosol release. The purpose of the present work is to introduce a reliable generic numerical model for prediction of aerosol transport, deposition, and plugging in leak paths similar to stress corrosion cracks, while accounting for potential plugging from particle deposition. The model is dynamic (changing leak path geometry due to plugging) and it relies on the numerical solution of the aerosol transport equation in one dimension using finite differences. The model’s capabilities were also incorporated into a Graphical User Interface (GUI) that was developed to enhance user accessibility. Model validation efforts presented in this paper compare the model’s predictions with recent experimental data from Sandia National Laboratories (SNL) and results available in literature. We expect this model to improve the accuracy of consequence assessments and reduce the uncertainty of radiological consequence estimations in the remote event of a through-wall breach in dry cask storage systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Simulations of coherent scattering experiments at storage ring synchrotron radiation sources in the hard x-ray range

Detailed simulations of experiments carried out at modern light sources are directly related to the most efficient and productive use of these facilities for research in multiple branches of science and technology. The “Synchrotron Radiation Workshop” computer code with its Python interface, and Sirepo web-browser-based graphical user interface, currently supports physical optics simulations of coherent X-ray scattering and imaging experiments on user-defined virtual samples. We present examples of simulations of coherent scattering experiments that are typically performed at the Coherent Hard X-ray beamline at Brookhaven National Laboratory’s (BNL) National Synchrotron Light Source II. We also present several comparisons of the simulations with the results of actual coherent X-ray scattering experiments with nano-fabricated test samples produced at BNL’s Center for Functional Nanomaterials.

36 MATERIALS SCIENCE↗

Mesh Computing Remote Automatic Workflow

The software suite uses a microservice architecture using Docker and `docker-compose`. The microservices are as follows: 1. User interface. This interface is written in JavaScript using the Svelte framework. It exposes form elements and a 3D visualizer to prompt the user through the definition of microstructure parameters, and setting parameters for mesh generation and refinement. 2. Mesh generator. This is a container running the Python package for DREAM3D to generate a voxelized mesh that represents a microstructure defined by the user in the interface. 3. Cubit runner. This is a secure shell protocol tool that makes the submitting the DREAM mesh to an HPC instance and starts to run Cubit shell commands to smooth the grain boundaries with its `sculpt` library, applies user-defined boundary node sets, and bundles and returns the simulation-ready meshes and input files as a zipped directory.

Harris, BrennanKay↗

Updated Primers Generated for SCALE 6.2 for KENO V.a and KENO-VI

Primers were developed and published for the use of the KENO V.a and KENO-VI codes in 2005 and 2008, respectively. These primers were both developed for SCALE 5 using the GeeWiz graphical user interface (GUI). Many new capabilities have been added to the transport codes since the release of these primers. The GUI was also changed to Fulcrum with the release of SCALE 6.2. For these reasons, updated versions of both primers were developed for a planned released in September 2020. The KENO V.a and KENO-VI codes are almost always run within the associated CSAS5 and CSAS6 sequences within SCALE, so the primers use the sequences and do not address running the codes in stand-alone mode.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Updated Primers Generated for SCALE 6.2 for KENO V.a and KENO-VI [Slides]

Primers were developed and published for the use of the KENO V.a and KENO-VI codes in 2005 and 2008, respectively. These primers were both developed for SCALE 5 using the GeeWiz graphical user interface (GUI). Many new capabilities have been added to the transport codes since the release of these primers. The GUI was also changed to Fulcrum with the release of SCALE 6.2. For these reasons, updated versions of both primers were developed for a planned released in September 2020. The KENO V.a and KENO-VI codes are almost always run within the associated CSAS5 and CSAS6 sequences within SCALE, so the primers use the sequences and do not address running the codes in stand-alone mode.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Big Data Analytics for Long-Term Meteorological Observations at Hanford Site

A growing number of physical objects with embedded sensors with typically high volume and frequently updated data sets has accentuated the need to develop methodologies to extract useful information from big data for supporting decision making. This study applies a suite of data analytics and core principles of data science to characterize near real-time meteorological data with a focus on extreme weather events. To highlight the applicability of this work and make it more accessible from a risk management perspective, a foundation for a software platform with an intuitive Graphical User Interface (GUI) was developed to access and analyze data from a decommissioned nuclear production complex operated by the U.S. Department of Energy (DOE, Richland, USA). Exploratory data analysis (EDA), involving classical non-parametric statistics, and machine learning (ML) techniques, were used to develop statistical summaries and learn characteristic features of key weather patterns and signatures. The new approach and GUI provide key insights into using big data and ML to assist site operation related to safety management strategies for extreme weather events. Specifically, this work offers a practical guide to analyzing long-term meteorological data and highlights the integration of ML and classical statistics to applied risk and decision science.

54 ENVIRONMENTAL SCIENCES↗