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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 sourcesNASA NTRSDOE OSTI
DOE OSTI2022

PowerGridworld: A Framework for Multi-Agent Reinforcement Learning in Power Systems: Preprint

We present the PowerGridworld software package to provide users with a light-weight, modular, and customizable framework for creating power systems-focused, multi-agent gym environments that readily integrate with existing training frameworks for reinforcement learning (RL). While many frameworks exist for training multi-agent (MA) RL policies, none exist to rapidly prototype and develop the environments themselves, especially in the context of heterogeneous (composite, multi-device) power systems where power flow solutions are required to define grid-level variables and costs. PowerGridworld is an open-source software package that helps to fill this gap. To highlight PowerGridworld's key features, we present two case studies and demonstrate learning multi-agent RL policies using both OpenAI's MADDPG and RLLib's PPO algorithms where, in both cases, at least some subset of agents incorporate elements of the power flow solution at each time step as part of their reward (negative cost) structures.

MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Parallel Element Agglomeration Algebraic Multigrid and Upscaling Library

ParFELAG is a parallel distributed memory C++ library for numerical upscaling of finite element discretizations. It provides optimal complesity algorithms ro build multilevel hierarchies and solvers that can be used for solving a wide class of partial differential equations (elliptic, hyperbolic, saddle point problems) on general unstructured mesh (under the assumption that the topology of the agglomerated entities is correct). Additionally, a novel multilevel solver for saddle point problems with divergence constraint is implemented.

Source record↗
DOE OSTI2026

pnnl/HADREC (33077-E)

This HADREC GUI is designed to visualize power system emergency control time-series data and facilitate the comparison of the newly developed meta strategy optimization algorithm-based emergency control with existing out-of-step-based emergency control approach, and a no-action case for reference.

Wang, Heng [Pacific Northwest National Laboratory ↗
DOE OSTI2015

Acceleration of GPU-based Krylov solvers via data transfer reduction

Krylov subspace iterative solvers are often the method of choice when solving large sparse linear systems. At the same time, hardware accelerators such as graphics processing units continue to offer significant floating point performance gains for matrix and vector computations through easy-to-use libraries of computational kernels. However, as these libraries are usually composed of a well optimized but limited set of linear algebra operations, applications that use them often fail to reduce certain data communications, and hence fail to leverage the full potential of the accelerator. In this study, we target the acceleration of Krylov subspace iterative methods for graphics processing units, and in particular the Biconjugate Gradient Stabilized solver that significant improvement can be achieved by reformulating the method to reduce data-communications through application-specific kernels instead of using the generic BLAS kernels, e.g. as provided by NVIDIA’s cuBLAS library, and by designing a graphics processing unit specific sparse matrix-vector product kernel that is able to more efficiently use the graphics processing unit’s computing power. Furthermore, we derive a model estimating the performance improvement, and use experimental data to validate the expected runtime savings. Finally, considering that the derived implementation achieves significantly higher performance, we assert that similar optimizations addressing algorithm structure, as well as sparse matrix-vector, are crucial for the subsequent development of high-performance graphics processing units accelerated Krylov subspace iterative methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Rapid evaluation and quality control of next generation sequencing data with FaQCs

Background: Next generation sequencing (NGS) technologies that parallelize the sequencing process and produce thousands to millions, or even hundreds of millions of sequences in a single sequencing run, have revolutionized genomic and genetic research. Because of the vagaries of any platform's sequencing chemistry, the experimental processing, machine failure, and so on, the quality of sequencing reads is never perfect, and often declines as the read is extended. These errors invariably affect downstream analysis/application and should therefore be identified early on to mitigate any unforeseen effects. Results: Here we present a novel FastQ Quality Control Software (FaQCs) that can rapidly process large volumes of data, and which improves upon previous solutions to monitor the quality and remove poor quality data from sequencing runs. Both the speed of processing and the memory footprint of storing all required information have been optimized via algorithmic and parallel processing solutions. The trimmed output compared side-by-side with the original data is part of the automated PDF output. We show how this tool can help data analysis by providing a few examples, including an increased percentage of reads recruited to references, improved single nucleotide polymorphism identification as well as de novo sequence assembly metrics. Conclusion: FaQCs combines several features of currently available applications into a single, user-friendly process, and includes additional unique capabilities such as filtering the PhiX control sequences, conversion of FASTQ formats, and multi-threading. The original data and trimmed summaries are reported within a variety of graphics and reports, providing a simple way to do data quality control and assurance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗
DOE OSTI2024

Predicting ptychography probe positions using single-shot phase retrieval neural network

Ptychography is a powerful imaging technique that is used in a variety of fields, including materials science, biology, and nanotechnology. However, the accuracy of the reconstructed ptychography image is highly dependent on the accuracy of the recorded probe positions which often contain errors. These errors are typically corrected jointly with phase retrieval through numerical optimization approaches. When the error accumulates along the scan path or when the error magnitude is large, these approaches may not converge with satisfactory result. We propose a fundamentally new approach for ptychography probe position prediction for data with large position errors, where a neural network is used to make single-shot phase retrieval on individual diffraction patterns, yielding the object image at each scan point. The pairwise offsets among these images are then found using a robust image registration method, and the results are combined to yield the complete scan path by constructing and solving a linear equation. We show that our method can achieve good position prediction accuracy for data with large and accumulating errors on the order of 10 2 pixels, a magnitude that often makes optimization-based algorithms fail to converge. For ptychography instruments without sophisticated position control equipment such as interferometers, our method is of significant practical potential.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Evaluation of the first version of the new RFPI system dedicated to PIP-II project accelerator

The Low-Level Radio Frequency (LLRF) control system is one of the most critical superconducting linac infrastructures responsible for the parameters of the beam acceleration. The LLRF system mainly focuses on the electromagnetic field parameters inside the cavity. While it incorporates fast feedback algorithms to optimize energy transfer to the passing particle beam it does not follow other cryomodule or cavity parameter changes. The Radio Frequency Protection Interlock (RFPI) system closely monitors various factors (like cryomodule vacuum, beamline vacuum, field emission probe current level, temperature, RF signal leakage, etc). Its simple but reliable logic has to provide an instant decision about the LLRF system or high-power amplifier output signal blocking in case of safety region excitation. This contribution presents a new version of the RFPI system which logic is implemented in the FPGA chip. The initial work on the prototype of the new system design resulted in the PoC (Proof of Concept) device. The PoC offers the possibility of various protection logic configurations, input signals parameters evaluation, and modularity aspects verification. The structure and test results from the device evaluation are summarized and discussed in this contribution.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Water resource recovery modelling 2021 (WRRmod2021 conference)

Our society is transitioning fast into the digital age, spurred by development of cheap and new sensing technology, breakthroughs in computing, and development of efficient algorithms for optimization. This transition is also visible in the field of wastewater treatment and is driving new model developments, especially by exploiting the large data sets available with many utilities. Not surprisingly, WRRmod2021 had featured a strong session on ‘data-driven models and digitalization’ focused on this hot topic. At the same time, engineering practice calls for more robust models for performance evaluation and optimization of both conventional facilities and innovative processes. As a result, the WRRmod2021 program also exhibited sessions on modelling of new process units (e.g., aerobic granular sludge), modelling of the nitrogen cycle, and integrated/plant-wide modelling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

A Brief Summary on Formalizing Parallel Tensor Distributions, Redistributions, and Algorithm Derivations

Large-scale datasets in computational chemistry typically require distributed-memory parallel methods to perform a special operation known as tensor contraction. Tensors are multidimensional arrays, and a tensor contraction is akin to matrix multiplication with special types of permutations. Creating an efficient algorithm and optimized implementation in this domain is complex, tedious, and error-prone. To address this, we develop a notation to express data distributions so that we can apply use automated methods to find optimized implementations for tensor contractions. We consider the spin-adapted coupled cluster singles and doubles method from computational chemistry and use our methodology to produce an efficient implementation. Experiments per- formed on the IBM Blue Gene/Q and Cray XC30 demonstrate impact both improved performance and reduced memory consumption.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Synergistic Computational and Microstructural Design of Next- Generation High-Temperature Austenitic Stainless Steels

The purpose of this project was to: 1) study deformation twinning, its evolution, thermal stability, and the contribution on mechanical response of the new advanced stainless steels, especially at elevated temperatures; 2) study alumina-scale formation on the surface, as an alternative for conventional chromium oxide, that shows better oxidation resistance, through alloy design; and 3) design new generation of high temperature stainless steels that form alumina scale and have thermally stable nano-twins. The work involved few baseline alloys for investigating the twin formation under tensile loading, thermal stability of these twins, and the role of deformation twins on the mechanical response of the alloys. These baseline alloys included Hadfield Steel (Fe-13Mn-1C), 316, 316L and 316N stainless steels. Another baseline alloy was studied for alumina-scale formation investigations. Hadfield steel showed twinning but undesired second phases formed at higher temperatures. 316N stainless steel did not show signs of deformation twinning. Conventional 316 stainless steel demonstrated extensive deformation twinning at room temperature. Investigations on this alloy, both in single crystalline and polycrystalline forms, showed that deformation twins evolve in a hierarchical manner, consisting of micron–sized bundles of nano-twins. The width of nano-twins stays almost constant as the extent of strain increases, but the width and number of the bundles increase with increasing strain. A systematic thermomechanical cycling study showed that the twins were stable at temperatures as high as 900°C, after the dislocations are annealed out. Using such cycles, volume fraction of the thermally stable deformation twins were increased up to 40% in 316 stainless steel. Using computational thermodynamics and kinetics calculations, we designed two generations of advanced austenitic stainless steels. In the first generation, Alloy 1, which had been proposed as an alumina-forming austenitic stainless steel, is fully austenitic, but possesses carbides that were not dissolvable and could not be controlled. This alloy also did not show deformation twinning. Alloy 2 was designed based on alloy 1, but was not fully austenitic and had significant traces of uncontrollable precipitates as well. Alloy 3, also designed based on alloy 1, was mainly austenitic with evolution of a second phase along the grain boundaries, but also had precipitates that were not controllable. Based on the knowledge gained from the first generation of the designed steels, two more steels, called PGAA1 and PGAA2, were proposed using genetic algorithms that, based on the modelling, were supposed to exhibit alumina-scale formation. PGAA1, however, did not demonstrate a fully austenitic structure. PGAA2 could achieve a mostly austenitic structure through thermo-mechanical processing, and was then used for oxidation tests. The oxidation tests of PGAA2, with and without nitrogen impurities, along with alloy 1, suggested that PGAA2 can form alumina-scale similar to alloy 1, but N impurity will prevent formation of such a scale, probably through formation of aluminum nitrides. For the above mentioned genetic algorithm framework of alloy design, separate models were developed for specific design criteria. For prediction of alumina formation in stainless steels, a model was constructed based off of two criteria – effective valence and third element effect. These criteria capture the thermodynamics and kinetics of alumina formation in steels. To test the efficacy and robustness of this model, they were tested against alloys in the literature which had been experimentally verified to exhibit alumina formation and the predictions were in excellent agreement with the experiments. Another meta-model for prediction of twinning in unknown steel compositions was developed by an informatics based machine learning/data mining approach. Stacking Fault Energy data was captured from the literature for a large number of steel compositions and then this data was used to build a classifier to predict deformation mechanisms. Here a training set-test set based analysis was performed to test performance. The above genetic algorithm based optimization framework for alloy design was exhibited to be a successful methodology for accelerated materials discovery in the context of alloy design.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Feasibility of Using Radar for Characterizing and Tracking Plumes

With the enhanced capabilities of NEXRAD radars has come an increased body of research focused on non-weather artifacts in the radar signal. Radar data has been collected and evaluated for a range of plume-generating events. Events such as wildfires, measuring and tracking ash from volcanic eruptions, and tracking plumes from events such as the SpaceX rocket explosion in 2016 have been investigated to determine the useful measurements available in radar data. For decision makers interested in radar use in nuclear forensics or during an emergency response, the usefulness of radar for attempting to provide some answers early in an event is clear. Currently emplaced operational radars provide high spatial and temporal resolution data within minutes of an event. This is not to say radar observations would replace current methods used by decision makers; however, supplementing decision making with radar data can only enhance and better inform the decision process. This report builds on two previous reports submitted in November 2016 and May 2017. This feasibility study demonstrates that radar can be used to improve decision making in the early phases of a plume-generating event by decreasing uncertainty as well as improving source-term inputs in F&T models. Radar coverage exists today in capabilities such as NOAA’s NEXRAD weather surveillance radars and Terminal Doppler Weather Radars. Improvement could be realized quickly by (1) improving awareness of existing radar products and incorporating them into decision making and modeling efforts, (2) evaluating and improving radar coverage around key urban areas and critical infrastructure, and (3) improving radar algorithms to optimize for non-meteorological events such as plumes.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

TEAM project review, year 1

This note summarizes our research activities within the TEAM project between October 2019 and November 2020, funded by the ASCR Advanced Research in Quantum Computing program. Three research efforts have begun during the review period. The first effort, resulting in the JuQBox software, implemented a novel algorithm for optimal control in closed quantum systems based on symplectic time integration and exact calculations of the gradient of the discretized objective function. In our second effort, resulting in a code called Quandary, we consider the optimal control problem for open quantum systems. Here the evolution of the quantum system is modeled by the Lindblad master equation. In this code, we are considering both the realization of quantum gates as well as the optimal reset problem in which a general mixed quantum state is driven towards its ground state. In our third research effort we have begun the development of computational software for what we call Lindblad learning, i.e. the process of characterizing the equations governing our quantum computing hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Hardening DOE R&D Software Tools for Web-based Visualization SBIR Phase I Final Report

Ubiquitous web-based visualization is essential to delivering large-scale data visualization to various stakeholders, from the scientist to the board member. These stakeholders will not tolerate a stalled application or a pop-up window asking them to wait for the processing to complete. They require a responsive and interactive visualization environment with high-quality imagery suitable for detailed analysis and boardroom presentations. At Kitware, Inc., we have accomplished web visualization to this point, leveraging state-of-the-art tools like HTML5, CSS3, SVG, Canvas, and WebGL. Solutions that leverage a combination of these technologies are necessary to handle workloads that vary significantly in data size efficiently. However, it is not always practical to move large data to the web client for visualization. Kitware's ParaView as a Service combines client-side visualization using both distributed processing and remote rendering on big data impractical to move. Existing distributed processing and remote rendering solution's interactivity is below the expectations of web-based applications. Our project examined proposed solutions to the areas outlined above in ParaView as a Service. We have investigated concurrent pipelines, streaming images, progressive rendering, and optimization of algorithms and data movement to address these concerns. For the Phase I project, we completed the proposed work plan. As a result, the project produced three prototypes of essential importance for web visualization and the ParaView as a Service community. We created a simple desktop application for an interactive streamline placement prototype, a web-based interactive streamline placement prototype, and a web-based progressive rendering utilizing raytracing prototype. These prototypes relied on the hardening of emerging software toolkits funded by the Department of Energy (DOE) Advanced Scientific Computing Research (ASCR) program (such as ParaView, VTK-m, and Mochi). We blended these components into web-based visualization prototypes that meet the industry's expectations for interactivity and responsiveness. The Phase I project had four essential focus areas: 1. Develop prototype ParaView as a Service backend server using asynchronous, non-blocking design principles. 2. Develop a prototype web application that uses the ParaView as a Service backend server for remote data visualization. 3. Implement image streaming with encoding/compression and progressive rendering capabilities in the proposed platform. 4. Evaluate the prototype developed and summarize observations, including the challenges and pitfalls of our approach. After our successful completion of Phase I, we are strongly positioned to propose a successful Phase II project.

Geveci, Berk↗
DOE OSTI2021

Ultra-compact Imaging Technology (CRADA Final Report)

As part of the Cyclotron Road program, Synopic (formerly FlatCam LLC) sought to investigate the benefits of its depth-sensitive imaging techniques. The basic principle involved using a thin mask specially designed to encode light reaching a sensor, in conjunction with optimized computational algorithms, in such a manner that allowed for both miniaturization of imaging systems and improved computation toward high resolution, three-dimensional imaging. By thoroughly exploring the resolution, mask/optical design, and algorithmic capabilities of our depth sensitive technology, we expand the potential applications for (but not limited to) medical, consumer and industrial purposes. The project aimed to develop new imaging systems by building on previous work and using 1) materials capable of modulating and 2) sensors capable of measuring visible and longer wavelengths. Preliminary research was conducted to design, fabricate and characterize imaging systems with the goal of improving resolution, enhancing single capture, three-dimensional imaging, and extending depth of field of captured images. The primary goal was to determine whether adapting the depth-sensitive imaging system is feasible, and early results are promising.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Solid-State Mixed-Potential Electrochemical Sensors for Natural Gas Leak Detection and Quality Control (Final Technical Report)

Mitigation of methane emissions are a critical factor to limiting the impact of the natural gas industry on global climate change. Throughout the period of 2020-2024, the University of New Mexico and its commercialization partner and subcontractor, SensorComm Technologies, Inc. (SCT), have worked together to develop a low-cost Artificial Intelligence (AI)-driven Internet of Things (IoT)-based multi-gas sensor platform for methane emissions detection. In the final year of the project, we extended this work to include hydrogen detection in support of a transition to a hydrogen economy where hydrogen could be transported through existing natural gas infrastructure. Mixed potential electrochemical sensors were first prototyped by ceramic additive manufacturing and then transitioned to conventional ceramic manufacturing tape casting and screen-printing technologies in preparation for mass production. Demonstrated limits of detection of 5 ppm of methane in natural gas and 1 ppm of hydrogen were measured. These limits of detection are among the lowest of solid-state electrochemical sensors that have been reported in the literature or available in the industry. Machine learning algorithms were developed to identify natural gas mixtures with > 98% accuracy level and quantify methane concentrations at 97% accuracy. The presence of hydrogen could also be identified, and its concentration quantified at these accuracy levels. These algorithms were optimized for running on portable computing hardware which enabled > 1 Hz processing rates. A portable packaged IoT system was integrated with the electrochemical sensor in collaboration with SCT. The package consists of readout electronics with < 1 mV resolution, sensor temperature control, and data transmission over cellular wireless and/or Wi-Fi networks. Field testing was performed in two rounds at Colorado State University’s Methane Emissions Technology Evaluation Center (CSU METEC). The first round of testing demonstrated successful measurements of methane from an underground natural gas leak of 20 standard liters per minute (SLPM), which agreed with previously published literature using more sophisticated and expensive analytical equipment. The second round of testing showed that an above ground leak of 2 SLPM of hydrogen could be detected at 32 ft. This project has resulted in six published peer reviewed journal articles, over ten presentations at professional conferences, and one full patent application filed in 2023. Future work on this project includes increased sensitivity, higher production yields, and applications in the hydrogen safety and flare emissions monitoring spaces.

03 NATURAL GAS↗