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DOE OSTI2025

DNN-based Signal Processing for Liquid Argon Time Projection Chambers

We investigate a deep learning-based signal processing for liquid argon time projection chambers (LArTPCs), a leading detector technology in neutrino physics. Identifying regions of interest (ROIs) in LArTPCs is challenging due to signal cancellation from bipolar responses and various detector effects observed in real data. We approach ROI identification as an image segmentation task, and employ a U-ResNet architecture. The network is trained on samples that incorporate detector geometry information and include a range of detector variations. Our approach significantly outperforms traditional methods while maintaining robustness across diverse detector conditions. This method has been adopted for signal processing in the Short-Baseline Neutrino program and provides a valuable foundation for future experiments such as the Deep Underground Neutrino Experiment.

Bhat, Avinay [Chicago U.]↗

DOE OSTI2017

XPRESS: eXascale PRogramming Environment and System Software, Final Report

The University of Oregon (UO) was a partner in the XPRESS project together with Sandia National Laboratories (SNL), Indiana University (IU), Lawrence Berkeley National Laboratory (LBL), Louisiana State University (LSU), Oak Ridge National Laboratory (ORNL), University of Houston (UH), and University of North Carolina (RENCI). UO's objective in the project was to develop "APEX (Asynchronous Performance Environment for eXascale)": performance measurement, analysis, feedback and control infrastructure to asynchronous tasking runtimes, specifically HPX (LSU) and HPX-5 (IU). During the project period, our efforts focused on the need to measure complex tasking models where the traditional instrumentation methods would not work due to an absent/meaningless call-path context and runtime control of task pre-emption and resumption, usually on a different operating system thread. In addition to the challenges of performance measurement, we developed a framework to provide information from all levels of the stack (hardware, operating system, runtime, application) to a feedback & control mechanism for controlling concurrency, task granularity, networking parameters, and other aspects of execution in order to improve execution performance, throughput and/or efficiency. UO demonstrated these developments on leading edge HPC machines at large scale, including a 2017 Gordon Bell submission in which APEX was used to optimize key bottlenecks in an astrophysics application. The following final report summarizes our accomplishments during the XPRESS project.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2023

Downselection and Basic Properties of Additively Manufactured ODS Alloys

In the AMMT program the work package for development of new materials aimed to explore the advanced manufacturing techniques that are feasible for the manufacturing of advanced materials components. A merit-based feasibility study was attempted to identify an accelerated development path for dispersion strengthened (ODS) alloys by creatively combining additive manufacturing (AM) technologies with the recent advances in ODS materials and traditional manufacturing technologies. For the fiscal year, the primary tasks were focused to develop additive manufacturing (AM) and post-build processing route for oxide dispersion strengthened (ODS) ferritic (Fe-Cr alloy or 14YWT) and austenitic (Fe-Cr-Ni alloys or 316L and 316H) alloys and to perform basic microstructural and mechanical characterizations to provide feedbacks to the alloy and processing design. Further, the multi-laboratory effort created collaboratively a decision criteria matrix to evaluate and downselect the new materials processed by advanced manufacturing methods. This report is to describe the ODS alloy processing routes combining AM processes and post-build thermomechanical treatments, mechanical and microstructural characteristics of the newly developed materials, and the application results of the decision criteria matrix for the AM ODS alloys including a downselected material and feasible processing route. Key mechanical test results including tensile strength, tensile ductility, and fracture toughness data and are reported and explained. Higher strength was measured from the ferritic ODS alloys, while higher ductility and fracture toughness were measured from the austenitic ODS alloys. Many of the decision criteria were scored the same for the AM ferritic and austenitic ODS alloys, however, the generally known fact that the austenitic alloys have higher corrosion resistance and significantly better ductility. Although these scores are not significantly different to make them highly discernable, the austenitic ODS alloys were downselected to be the primary materials group in the future research on ODS materials in AMMT program.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Early Career Research Program Annual Progress Report: Using ARM Data and Multiscale Models to Advance the Understanding of Liquid-Phase Cloud Response to Aerosol Perturbation over Ocean and Land

This report is for the first fiscal year of this ECRP project. This ECRP project aims to study the response of liquid-phase clouds to aerosol perturbation and reduce the related uncertainty in the DOE Earth system model. During this fiscal year, this project mainly made progress on the tasks about observational analyses for Objective 1; and successfully set up two Large-Eddy Simulation (LES) models for Objective 2. A postdoctoral researcher and a graduate student summer intern are on board and fully dedicated to this project. In addition to internal collaboration within LLNL, this project has routinely maintained external collaboration with scientists from universities, NASA Langley Research Center, and other DOE national laboratories. For the next reporting period, we plan to complete the tasks scheduled for the second year. Furthermore, we will promote the findings to communities of interest and proactively seek new collaborations to increase the impact of this project.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Decaf: Decoupled Dataflows for In Situ High-Performance Workflows

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC workflow. The dataflow can perform arbitrary data transformations ranging from simply forwarding data to complex data redistribution. Decaf does this by allowing the user to allocate resources and execute custom code in the dataflow. All communication through the dataflow is efficient parallel message passing over MPI. The runtime for calling tasks is entirely message-driven; Decaf executes a task when all messages for the task have been received. Such a messagedriven runtime allows cyclic task dependencies in the workflow graph, for example, to enact computational steering based on the result of downstream tasks. Decaf includes a simple Python API for describing the workflow graph. This allows Decaf to stand alone as a complete workflow system, but Decaf can also be used as the dataflow layer by one or more other workflow systems to form a heterogeneous task-based computing environment. In one experiment, we couple a molecular dynamics code with a visualization tool using the FlowVR and Damaris workflow systems and Decaf for the dataflow. In another experiment, we test the coupling of a cosmology code with Voronoi tessellation and density estimation codes using MPI for the simulation, the DIY programming model for the two analysis codes, and Decaf for the dataflow. Such workflows consisting of heterogeneous software infrastructures exist because components are developed separately with different programming models and runtimes, and this is the first time that such heterogeneous coupling of diverse components was demonstrated in situ on HPC systems.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Energy Intensity Baselining and Tracking Guidance

Each company joining the U.S. Department of Energy’s (DOE’s) Better Buildings, Better Plants Program (Better Plants) commits to establishing an energy consumption and energy intensity (EI) baseline and to tracking its energy performance over a 10-year period against that baseline. The baseline must reflect a company’s energy consumption over a 12-month period, covering all its U.S.-based operations. Energy consumption is calculated by fuel type in terms of primary energy (also known as source energy). EI is broadly defined as the amount of energy consumed per unit of output produced. For this guidance document and for the program, the term energy performance represents an evaluation of a facility’s capacity to use energy efficiently. Metrics used to assess a facility’s energy performance can include EI, energy consumption, improvements in EI, etc. Establishing an energy baseline and tracking system is a critical first step in effectively managing energy use. Developing a baseline can help a company understand energy use within the corporation and give it a point of comparison to evaluate future efforts to improve energy performance. It can also support efforts to validate a company’s energy management activities, improve comparative analyses when using benchmarks, and help in predicting future energy needs. In addition, a company that normalizes its performance data can determine highly defensible measures of energy savings generated through implemented energy efficiency projects. Establishing a baseline and tracking energy performance is also a requirement for ISO 50001 certification. Although basic energy data can be collected through utility bills, most manufacturers will have to perform additional analyses to develop accurate and robust energy baselines and tracking systems. Energy is consumed in many ways within the manufacturing sector and can come from multiple sources. Energy is sometimes generated and sold to other parties or captured and reused on-site. External events can exert a significant impact on a facility or company’s energy use independent of any purposeful efforts to improve energy efficiency. Operational changes, such as production shifts—which may be inevitable for some companies over the 10-year period covered by the program—can also make a big difference in energy use. Since Better Plants asks companies to account for all their U.S.-based operations, mergers, acquisitions, and divestitures can also have significant implications for a company’s energy metrics. This document aims to demystify the sometimes complex baselining process. It devotes special attention to the task of normalizing and adjusting energy consumption to account for external factors, such as weather and production changes. A key recommendation is that companies use regression analysis to normalize their energy consumption data whenever possible. Regression analysis is a statistical technique that estimates the dependence of a variable (i.e., energy use in the context of Better Plants) on one or more independent variables such as ambient temperature, while controlling for the influence of other variables at the same time. A properly developed regression analysis can provide a reliable estimate of energy savings resulting from energy improvement strategies and projects by accounting for the effects of variables such as annual production levels and weather. DOE has developed a companion Energy Performance Indicator software tool (EnPI) to simplify the baselining process. This tool can run regression models, calculate changes in EI at the facility level, and automatically compile facility-level data into a corporate-wide metric. Note that although the relevant equations used to calculate EI are provided in this document, the EnPI tool will automatically perform most calculations for the user. Additionally, Better Plants Partners (Partners) can call on their Technical Account Manager (TAM) to help them establish a baseline and assist with the necessary calculations to track progress.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

A novel transfer learning framework for sorghum biomass prediction using UAV-based remote sensing data and genetic markers

Yield for biofuel crops is measured in terms of biomass, so measurements throughout the growing season are crucial in breeding programs, yet traditionally time- and labor-consuming since they involve destructive sampling. Modern remote sensing platforms, such as unmanned aerial vehicles (UAVs), can carry multiple sensors and collect numerous phenotypic traits with efficient, non-invasive field surveys. However, modeling the complex relationships between the observed phenotypic traits and biomass remains a challenging task, as the ground reference data are very limited for each genotype in the breeding experiment. In this study, a Long Short-Term Memory (LSTM) based Recurrent Neural Network (RNN) model is proposed for sorghum biomass prediction. The architecture is designed to exploit the time series remote sensing and weather data, as well as static genotypic information. As a large number of features have been derived from the remote sensing data, feature importance analysis is conducted to identify and remove redundant features. A strategy to extract representative information from high-dimensional genetic markers is proposed. To enhance generalization and minimize the need for ground reference data, transfer learning strategies are proposed for selecting the most informative training samples from the target domain. Consequently, a pre-trained model can be refined with limited training samples. Field experiments were conducted over a sorghum breeding trial planted in multiple years with more than 600 testcross hybrids. The results show that the proposed LSTM-based RNN model can achieve high accuracies for single year prediction. Further, with the proposed transfer learning strategies, a pre-trained model can be refined with limited training samples from the target domain and predict biomass with an accuracy comparable to that from a trained-from-scratch model for both multiple experiments within a given year and across multiple years.

36 MATERIALS SCIENCE↗

DOE OSTI2017

The effect of support functions in a computerized procedure system on interface management tasks - 235

By adapting digital and computer technology, the design of main control rooms (MCR) in nuclear power plants has been changed. When operators operate a nuclear power plant, the tasks using soft controls in advanced MCRs include primary tasks and secondary tasks. Primary tasks are to control nuclear power plant devices and secondary tasks are to find appropriate screens or devices by screen navigations and selections before performing the primary task. The secondary task including interface management tasks is newly introduced in advanced MCRs. In this paper, the tasks are analyzed based on the simulation data of APR1400 which is one of the digitalized nuclear power plants. For analyzing tasks, the unit tasks are divided into three types: navigation, manipulation, and acknowledgement. The primary task represents the manipulation of devices and the secondary task indicates the navigating screens, opening control panels, closing control panels, and confirming the acknowledging alarms. To analyze the effect of support functions of a computerized procedure system (CPS), one of the functions which is expected to have a significant effect on the secondary tasks was considered, that is 'related screen link button.' Two factors, 'ratio of screen alteration' and 'ratio of using screen link button', were used to see the effect of 'related screen link button'. From the task analysis result, it was observed that the secondary tasks which is one of the unique features in advanced MCRs have a quite much portion than that of the primary tasks. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Memory forensic analysis of a programmable logic controller in industrial control systems

In industrial control systems (ICS), programmable logic controllers (PLCs) are used to automate physical processes such as nuclear plants and power grid stations, and are often subject to cyber attacks. As in conventional IT domain, the memory analysis of the PLCs can help answer important forensic questions about the attack, such as the presence of malicious firmware, injection of modified control logic (the program running on the PLC), and manipulation of I/O devices (e.g., sensors and actuators). Unlike conventional IT domain, PLCs have heterogeneous hardware architecture, proprietary firmware and control software, making it challenging to employ a unified framework for their memory forensics. For merely extracting artifacts of forensic importance, reverse-engineering the firmware is a tedious task, and the effort needs to be repeated for every PLC model. As a community, a step-wise approach to tackle this challenge is to analyze the memory of specific PLCs, and subsequently find a generic framework applicable to all PLCs. Our work is a step forward in this direction. By following a methodology that focuses on the functional layer of PLCs instead of reverse engineering the firmware, we analyze the digital forensic artifacts available in a common PLC, Allen-Bradley ControlLogix 1756-L61. Before diving into the memory dump, we analyze the PLC control software to create a list of important artifacts that are sure to exist in the PLC memory dump. The approach employs a setup where PLC control software RSLogix-5000 is connected to the PLC, and the memory dump can be obtained as and when needed. We create test cases that sequentially highlight each category of artifacts, followed by an examination of the resultant impact on memory. After attaining the listed artifacts, we employ conventional string and known data searches to extract interesting information present in this PLC's memory. The memory analysis profile, presented as a Python library and shared with the community, can help a forensic investigator to readily extract forensic artifacts from the same model's controller. The adopted approach may help researchers in creating memory profile of other PLCs, and ultimately formulating a generic PLC memory analysis framework.

Rais, Muhammad Haris↗

DOE OSTI2018

SULI Final Report

This project looks at alternative water sources, specifically in the field of desalination and selective ion removal through capacitive deionization (CDI). It project aims to both scale up the desalination capabilities of CDI cells as well as determine the selectivity of CDI for particular ions. My task is to design and build cells that have reproducible performance and characterize the materials for building these cells. The scientific methods I’ve learned through my work in CDI and the data mining and analysis tools I’ve become familiar with through CAES will be important catalysts in my future success in a graduate program. The purpose of this presentation is to give a standard of practice for my current method of building of capacitive deionization cells. Parts 1 and 2 will be discussed in which the electrodes are prepared, and the cell is built.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Analysis of the Frequency of Extreme Precipitation Events at Los Alamos National Laboratory

The Environmental Protection and Compliance (EPC) Storm Water Permitting and Compliance Program is currently updating its stormwater compliance standards for the Los Alamos National Laboratory (LANL) Engineering Standards Manual (2015) and is addressing the required current meteorological data needed for storm water applications. Information on the frequency of extreme precipitation events at LANL is needed. In response to this request, LANL Meteorology & Air Quality (MAQ) was tasked to estimate the frequency of extreme precipitation events. An earlier study by Foley (2012) which estimated extreme precipitation rates at LANL for a set of duration periods and average recurrence intervals (return periods) was evaluated. However, it was determined that this study would not be helpful since its technical support documentation was unavailable and the meteorological data and the methodology employed were not well understood. This led to the need to develop a new peer-reviewed methodology. This report documents the development of the new methodology and the application of a temporally representative precipitation dataset from February 1990 through December 2018, monitored at the official LANL meteorological station, Technical Area (TA)-6, to develop the frequency of extreme precipitation events.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

UNESE Data Analysis - Disko Elm Gas Transport Characteristics (NA-22 Quarterly Report)

Two research papers describing gas transport studies in subsurface containment environments appropriate for underground nuclear explosions were revised and accepted for publication in the peer-reviewed journals, Nature – Scientific Reports and Journal of Geophysical Research. The Nature – Scientific Reports paper is a primary deliverable and describes the gas-transport experiment performed in P Tunnel (NNSS) and 1) subsequent analysis of field data as part of the UNESE program. The Journal of Geophysical Research paper describes an experiment, supported mainly by DARPA and led by researchers at Weston Geophysical and New Mexico Tech., with 2) analyses supported by this project to evaluate the ability of SF6 gas tracer to track xenon gas migration under conditions related to a previous UNESE experiment. Two new tasks consider 3) evaluation of detonation heating and multiphase flow on arrival of xenon at the surface and 4) the impact of surface or Langmuir adsorption of gases being transported through pores and along fractures.

58 GEOSCIENCES↗

DOE OSTI2022

Deployment Readiness Framework Subtask 1.1 (Literature Review)

Island and remote coastal communities face some of the most challenging environments for building, operating, and maintaining energy infrastructure, as well as the highest costs for electricity, fuels, and other essential energy sources. As sea-levels rise and storms become more intense and frequent, these communities and the energy infrastructure that supports coastal lives and livelihoods are also at increasing risk from natural hazards. To address these challenges, many coastal communities are envisioning energy solutions that will support the triple bottom line goals of the blue economy: economic growth, environmental sustainability, and social equity. Yet, island and remote coastal communities often face limited resources and capacity to tackle complex energy and coastal resilience issues. To support community-driven energy transitions in island and remote communities, and to better understand relationships between energy, community, and ecosystem resilience, the Department of Energy’s Water Power Technologies Office (WPTO) has initiated the development of a Deployment Readiness Framework (DRF). The objective of the work is to co-produce and test practical tools and approaches that assess the readiness of coastal communities for marine energy demonstration, deployment, and operation. The DRF aims to build on and support the Energy Transitions Initiative Partnership Program (ETIPP) and other community-oriented energy transition programs. This project is jointly led by Pacific Northwest National Laboratory (PNNL) and the National Renewable Energy Laboratory (NREL). The development of the DRF includes three main phases: 1) a learning phase involving stakeholder engagement and literature review to synthesize metrics of community readiness to advance through an energy transition and to understand the state of the research and practice of participatory science-policy processes in various sectors, 2) a design phase to define readiness approaches and tools that will be developed as part of the DRF, and 3) an implementation phase to create the applications and interfaces for WPTO and the national laboratories to interact with the DRF. All three phases include close collaboration with communities and end-users of the framework, first to identify gaps in the science and tools needed to achieve community-driven energy transition goals and second, to test and improve the framework iteratively. Through technical assistance programs like ETIPP and utilizing the completed DRF to understand the influencing factors which motivate or deter energy transitions, WPTO hopes to engage a number of near-term marine energy demonstration opportunities. Here we report on the results from the literature review (Subtask 1.1) to inform the stakeholder engagement (Subtask 1.2) and design phase (Task 2) of the project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

A Comparison between Invariant and Equivariant Classical and Quantum Graph Neural Networks

Machine learning algorithms are heavily relied on to understand the vast amounts of data from high-energy particle collisions at the CERN Large Hadron Collider (LHC). The data from such collision events can naturally be represented with graph structures. Therefore, deep geometric methods, such as graph neural networks (GNNs), have been leveraged for various data analysis tasks in high-energy physics. One typical task is jet tagging, where jets are viewed as point clouds with distinct features and edge connections between their constituent particles. The increasing size and complexity of the LHC particle datasets, as well as the computational models used for their analysis, have greatly motivated the development of alternative fast and efficient computational paradigms such as quantum computation. In addition, to enhance the validity and robustness of deep networks, we can leverage the fundamental symmetries present in the data through the use of invariant inputs and equivariant layers. In this paper, we provide a fair and comprehensive comparison of classical graph neural networks (GNNs) and equivariant graph neural networks (EGNNs) and their quantum counterparts: quantum graph neural networks (QGNNs) and equivariant quantum graph neural networks (EQGNN). The four architectures were benchmarked on a binary classification task to classify the parton-level particle initiating the jet. Based on their area under the curve (AUC) scores, the quantum networks were found to outperform the classical networks. However, seeing the computational advantage of quantum networks in practice may have to wait for the further development of quantum technology and its associated application programming interfaces (APIs).

Forestano, Roy T. (ORCID:0000000203552076)↗

DOE OSTI2022

Offshore Testing Facility – Small Scale Turbine Testing and Development Final Technical Report

In July 2010 funding for an award was made available under contract DE-EE0004200 which is the focus of this report. Under this funding, The U.S. Department of Energy’s (USDOE) designated Florida Atlantic University’s (FAU) state of Florida marine renewable energy focused Center of Excellence for Ocean Energy Technology as the Southeast National Marine Renewable Energy Center (SNMREC). The award was advertised in 2008, when the USDOE Wind and Water Program issued a funding opportunity announcement (DE-PS36-08GO98030) to establish university-led National Marine Renewable Energy Centers (NMRECs). Although FAU was selected for this opportunity, funding did not become available until 2010 at which time three of the original five years of performance remained and scope was adjusted accordingly. This award was divided into two phases. The first phase focused on marine energy turbine system enhancement and research while the second phase aimed to advance offshore capabilities and testing opportunities for small-scale demonstration turbines. The project’s objective was to increase the nation’s capabilities, knowledge, and competitiveness with respect to ocean current energy technology. This project successfully achieved these goals by advancing marine energy technology testing opportunities and capabilities. This report details these accomplishments by phase and task. Descriptions include any relevant results, challenges, achievements, and outcomes. Additional intellectual products and publications are listed in the Appendix where detailed technical explanations can be found. Further, because this award designated SNMREC as a USDOE center, it challenges FAU to continue providing value for the marine energy sector in the long term. The direct accomplishments of this project, though noteworthy, are also the seeds for a greater partnership between the USDOE and FAU. SNMREC, leveraging its designation as an NMREC under this award, will expand these contributions for decades to come as a coordinated sustainable program that can serve the marine energy sector’s needs as they arise.

16 TIDAL AND WAVE POWER↗

DOE OSTI2021

Design-time performance modeling of compositional parallel programs

Performance models are powerful instruments for understanding the performance of parallel systems and uncovering their bottlenecks. Already during system design, performance models can help ponder alternative development options. However, creating a performance model – whether theoretically or empirically – for an entire application that does not exist yet is challenging. In this paper, we propose to generate performance models of full programs from performance models of their components using formal composition operators derived from parallel design patterns. As long as the design of the overall system follows such a pattern, its performance model can be predicted with reasonable accuracy without an actual implementation. In conclusion, we demonstrate our approach with design patterns of varying complexity, including pipeline, task pool, and eventually MapReduce, which is representative of a broad class of data-analytics applications.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

Verification of Electromagnetic Physics Models for Parallel Computing Architectures in the GeantV Project

An intensive R&D and programming effort is required to accomplish new challenges posed by future experimental high-energy particle physics (HEP) programs. The GeantV project aims to narrow the gap between the performance of the existing HEP detector simulation software and the ideal performance achievable, exploiting latest advances in computing technology. The project has developed a particle detector simulation prototype capable of transporting in parallel particles in complex geometries exploiting instruction level microparallelism (SIMD and SIMT), task-level parallelism (multithreading) and high-level parallelism (MPI), leveraging both the multi-core and the many-core opportunities. We present preliminary verification results concerning the electromagnetic (EM) physics models developed for parallel computing architectures within the GeantV project. In order to exploit the potential of vectorization and accelerators and to make the physics model effectively parallelizable, advanced sampling techniques have been implemented and tested. In this paper we introduce a set of automated statistical tests in order to verify the vectorized models by checking their consistency with the corresponding Geant4 models and to validate them against experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Development of Enabling Technologies for a Pressurized Dry Feed Oxy-Coal Reactor

Researchers at Brigham Young University (3 faculty, 9 graduate students, and 35 undergraduate students) completed this 5-year research program with the main objective to build and test a 100 kWth pressurized dry-feed oxy-coal combustor (POC). This objective was achieved through the development and testing of a unique pressurized dry coal fluidization feed system that operates in conjunction with a pressurized oxycoal combustor. The project included a series of R&D tasks, including design, modeling, bench-scale testing, construction, safety reviews, and reactor testing which are detailed in this report. BYU researchers were supported in some modeling tasks by project partners Reaction Engineering International (REI) and CPFD Software.

01 COAL, LIGNITE, AND PEAT↗