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DOE OSTI2023

IRIS-HEP Strategic Plan for the Next Phase of Software Upgrades for HL-LHC Physics

The quest to understand the fundamental building blocks of nature and their interactions is one of the oldest and most ambitious of human scientific endeavors. CERN's Large Hadron Collider (LHC) represents a huge step forward in this quest. The discovery of the Higgs boson, the observation of exceedingly rare decays of $B$ mesons, and stringent constraints on many viable theories of physics beyond the Standard Model (SM) demonstrate the great scientific value of the LHC physics program. The next phase of this global scientific project will be the High-Luminosity LHC (HL-LHC) which will collect data starting circa 2029 and continue through the 2030s. The primary science goal is to search for physics beyond the SM and, should it be discovered, to study its implications. In the HL-LHC era, the ATLAS and CMS experiments will record around 100 times as many collisions as were used to discover the Higgs boson (and at twice the energy). Both NSF and DOE are making large detector upgrade investments so the HL-LHC can operate in this high-rate environment. Similar investment in software R&D for acquiring, managing, processing and analyzing HL-LHC data is critical to maximize the return-on-investment in the upgraded accelerator and detectors. This report presents a strategic plan for a possible second 5-year funded phase (2023 through 2028) for the Institute for Research and Innovation in Software for High Energy Physics (IRIS-HEP) which will close remaining software and computing gaps to deliver HL-LHC science.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Maximizing Efficiency and Quality: Leveraging Automated Testing for Laboratory Commissioning

The traditional commissioning process uses sampling to select equipment for functional acceptance testing when large quantities of equipment are present. Although this approach is generally effective in identifying wide-spread issues, it has several shortcomings: it fails to evaluate equipment not included in the sample, provides only a one-time validation of equipment operation, and the standard documentation is a simple checklist of pass/fail questions. During the construction and commissioning process of the new Research and Innovation Laboratory (RAIL) in Golden, CO, the National Renewable Energy Laboratory team engaged Group14 Engineering to implement a Connected Commissioning process using fault detection and diagnostic software for automated functional acceptance testing. This presentation highlights the advantages offered by automated functional testing in this critical laboratory setting: (1) sampling 100% of BAS-connected equipment during functional testing, (2) testing results backed by data beyond the traditional pass/fail checklist, and (3) an automated test process that can be regularly executed by the building management team for ongoing commissioning throughout the life of the building. The presentation will also cover technical challenges associated with Connected Commissioning and the important conversations with key stakeholders that need to occur well before functional acceptance testing in order to successfully implement the automated testing processes.

automated testing↗

DOE OSTI2021

A Verification and Validation Approach for COMSOL Multiphysics to Support High Flux Isotope Reactor (HFIR)

Over the last several decades, many reactors have successfully been converted from high enriched uranium (HEU) to low enriched uranium (LEU) fuels in United States in support of its global non-proliferation objectives. Of the reactors slated for conversion, five high-performance research reactors (HPRRs) remain. The high-flux isotope reactor (HFIR) at Oak Ridge National Laboratory (ORNL) is one of the five. Conversion of HFIR requires the qualification of a new fuel. To aid in the conversion process as well as improve safety margins, COMSOL Multiphysics was chosen to support and eventually supplement the steady-state heat-transfer code (SSHTC). In order to use COMSOL as a supplementary tool, i.e. one used for safety basis calculations, the code needs to undergo a verification and validation process. Verification and validation are important processes for the use of any software; however, physics-based solvers have a unique challenge, in that the validation is much more rigorous and its domain is only applicable to the general scope of the problem. This document details the verification and validation of COMOSL for analysis of HFIR. This report is intended for two different users: (1) current and future users of COMSOL for HFIR and (2) for individuals interested in assessing the scope of the validation of COMSOL for HFIR. This report is divided into six sections. The first of which details the process of verification and validation. Section one provides an overview of key concepts from ASME V&V 10, 20, and 40 and how these concepts are used to provide a validation of any multiphysics software. Section two covers the approach needed in order to validate multiphysics software for a given HFIR analysis. Parts three through five split up the key concepts highlighted in section two. The final section provides concluding remarks which demonstrate the scope and limitations of the validation study and how these may be expanded and improved.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2020

Differential Power Processing for Ultra-Efficient Data Storage

Here this paper presents the hardware, software, and power codesign of an ultra-efficient data storage server with differential power processing (DPP). DPP can reduce the power conversion stress, improve the efficiency, and enhance the functionality of modular power electronics systems. The power inputs of a large number of hard disk drives (HDDs) were connected in series and supported by a multiport ac-coupled differential power processing (MAC-DPP) converter through a multiwinding transformer. Methods for controlling the multi-input multi-output power flow in the multiwinding transformer while avoiding core saturation were investigated. A ten-port MAC-DPP prototype with 700-W/in 3 power density was built to support a 450-W HDD storage system with ten series-stacked voltage domains. The prototype was tested on a 50-HDD server testbench, and the overall system loss is below 1 W (99.77% system efficiency). The server was able to maintain high-speed reading and writing operation of all 50 HDDs against the worst hot-swapping scenarios. A variety of hardware/software configurations and many cloud storage techniques were tested on the fully functioning server. Experimental results show that the energy efficiency of large-scale information systems (CPU/GPU clusters, memory banks, HDD arrays, etc.) can be greatly improved by software, hardware, and power codesign.

42 ENGINEERING↗

DOE OSTI2023

Maximizing Efficiency and Quality: Leveraging Automated Testing for Laboratory Commissioning

The traditional commissioning process for a building often implements sampling rates to select equipment for functional acceptance testing when large quantities of equipment are present. While this approach is generally effective in identifying wide-spread issues, it has several key shortfalls. (1) It provides a one-time validation of equipment operation in which the standard documentation is a simple checklist of pass/fail questions. (2) It fails to evaluate equipment not included in the sample rate selection. During the construction and commissioning process of the new Research and Innovation Laboratory (RAIL) in Golden, CO, the National Renewable Energy Laboratory team engaged Group14 Engineering to implement a Connected Commissioning process using fault detection and diagnostic software for automated functional acceptance testing. The goal of this presentation will be to highlight the advantages offered by automated functional testing in this critical laboratory setting. These are primarily (1) sampling 100% of BAS-connected equipment during functional testing, (2) testing results backed by data beyond the traditional pass/fail checklist, and (3) an automated test process that can be regularly executed by the building management team for ongoing commissioning throughout the life of the building. The presentation will also cover technical challenges associated with connected commissioning and the important conversations with the key stakeholders that need to occur well before functional acceptance testing in order to successfully implement the automated testing processes.

automated testing↗

DOE OSTI2020

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Virtual Engineering Software Framework for Integrated Biomass Conversion Modeling

This presentation covers the design and implementation of a software tool to systematically connect computational models of unit operations to simulate an integrated process of low-temperature conversion of biomass to fuel. This virtual engineering (VE) software was designed with the overarching goal of connecting unit models written in various programming languages and requiring different computational resources within a single, flexible framework. The models and features currently considered for the VE library include mechanistic models for pretreatment, enzymatic hydrolysis, and aerobic bioreaction; high-fidelity computational fluid dynamics (CFD) simulations for enzymatic hydrolysis and aerobic bioreaction; and the capability to perform techno-economic analyses (TEA) using Aspen Plus, a commercial software package. The CFD models require access to high-performance computing (HPC) resources, so in addition to handling multiple programming languages and interfaces, the VE software must also be capable of interacting with an HPC scheduler to submit, run, and post-process jobs. Using the Python programming language, a new VE software package has been developed that contains functionality to manage the input-output communication between various unit models, schedule simulations to run on NREL's HPC and analyze those results, and interface with existing TEA software workflows. A Jupyter-notebook GUI was also created to solicit user input and provide documentation. In cases where multiple models for a particular unit-operation exist, selection between models is accomplished through a simple checkbox, with the appropriate inputs and outputs being parsed and converted seamlessly in the background. Each operation makes use of a different programming language, but the flow of information from pretreatment to enzymatic hydrolysis to bioreaction is managed with an intuitive, centralized file-communication strategy. In this talk, the programming approach and implementation details of the notebook are presented for multiple possibilities of the conversion process, including a demonstration of the ability to manage HPC resources. Additionally, an example of a sensitivity study of treatment parameters governing the overall conversion outcome is shown which highlights the ease of defining new problems using the VE Notebook workflow and leads into a discussion of ongoing work to enable outer-loop optimization studies.

biofuel↗

DOE OSTI2022

PVAnalytics: A Python Package for Automated Processing of Solar Time Series Data

Multiple publicly available software packages exist that analyze solar time series data, including RdTools and Solar Data Tools, among others. Several of these packages contain their own unique quality assurance (QA) and feature recognition algorithms. The python PVAnalytics package was developed to offer an internally consistent source for these analysis tools, making it easier for the end user to deploy these routines on his or her solar data. The PVAnalytics package currently contains routines for outlier detection, inverter clipping detection, irradiance and temperature checks, orientation checks, and data shift detection, among other functions. These functions have been aggregated from various sources including Solar Forecast Arbiter, RdTools, and the QA process developed by NREL's PV Fleets Initiative. We are continuously adding new functionality to the package, including documentation, examples and algorithms. By bundling QA functionality into a single software package, we hope to make PVAnalytics a comprehensive software library to support analysis of solar metadata and time series data.

data cleaning↗

DOE OSTI2021

Online Monitoring of Radiochemical Processing Streams for the Plutonium-238 Supply Program

Online monitoring with spectrophotometry is being developed to improve the timeliness of analytical measurements for the Plutonium-238 Supply Program at Oak Ridge National Laboratory. A commercially available online monitoring software was used to calculate and view process data in real time to help identify process deviations and optimize system performance. Monitoring detailed process data will improve processing efficiency and help technicians make decisions during hot-cell operations.

Sadergaski, Luke↗

DOE OSTI2022

SDynPy: A Structural Dynamics Python Library

SAND2023-11957O SDynPy software can be used in digital signal processing, modal analysis, and geometry algorithms that are available in open literature, specifically the Synthesize Modes and Correlate and polynomial-based multiple reference modal fitters. This software can be used to perform structural dynamic testing and analysis. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Rohe, Daniel↗

DOE OSTI2021

R3IT, Rapid Rural Resilient Interconnection Toolkit, Final Technical Report

Utilities nationwide are beginning to experience multiple solar interconnection requests per day. This request volume will soon overwhelm utility engineers, especially at smaller utilities which serve the majority of the landmass of the United States. In this project, we developed open-source software tool that automates the interconnection approval process and removes 80% of the time required to approve an interconnection and hence allow more solar to be quickly and safely integrated with the grid. This software is accompanied by a guidebook detailing interconnection best practices and utility lessons learned. Competing solar interconnection software is extremely expensive at ten times the cost of typical distribution engineering tools, it’s closed source which makes it hard to integrate into utility workflows, and it doesn’t address the hardest power flow modeling challenges of interconnection screening. Our solution was built built with our utility partners who are already experiencing multiple interconnection requests per day and integrates best practices from our past work with DOE and the cooperative community on solar integration. The resulting free and open-source solution has been disseminated through our media channels and conferences that engage over 1,900 utilities nationwide.

14 SOLAR ENERGY↗

DOE OSTI2022

SolarAPP+ Pilot Analysis: Performance and Impact of Instant, Online Solar Permitting

The National Renewable Energy Laboratory (NREL) led a collaborative effort to develop the Solar Automated Permit Processing Plus (SolarAPP+), a no-cost solar permitting software solution to address residential solar photovoltaic (PV) permitting resource constraints and streamline solar adoption processes among authorities having jurisdiction (AHJs). The SolarAPP+ is an online portal that automates permit plan review, enabling an instant permit approval process for code-compliant residential PV systems. Based on national model building, electrical, and fire codes, the SolarAPP+ automatically performs a compliance check of permit inputs against code requirements and produces an inspection checklist that can be used to verify installation practices, workmanship, and adherence to the approved design. NREL conducted a two-phase pilot with five participating AHJs and 16 solar contractors, spanning from November 2020 through December 2021, evaluating the ability of SolarAPP+ to deliver instant permits and its impact on four critical areas within each AHJ: permit review timelines; solar adoption timelines; AHJ time saved; and inspection results. The pilot confirmed that SolarAPP+ reduced permit review times to less than one day, reduced solar adoption timelines by an average of 12 days, saved an estimated 2,067 staff hours, and had comparable inspection results to those found in traditional permitting. The pilot further identified key lessons for improving SolarAPP+, including ways to streamline SolarAPP+ adoption, development of training resources, and expansion of supported products.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Design and Operability of a Pressurized Oxy Combustion System

Fossil fuel powers more than two-thirds of the world’s electricity, a significant share of which is derived from coal power plants. Despite coal being an abundant and energy-rich fuel, the major halt to its progress is greenhouse gas emissions. Pressurized oxy-combustion cycles can achieve theoretically high thermal efficiencies along with a 90% carbon capture rate. Additionally, the high energy density allows smaller turbomachinery and save capital cost. Thus, the primary objective of this dissertation is to present the design and operability of a pressurized oxy-combustor system. The initial part of the dissertation investigates different thermodynamic cycles and presents a model that can be adapted for existing power plants. The thermodynamic model will be used in the later part to design the proposed combustor. The two cycles analyzed are ENEL and TIPS. This study focuses on qualitative analyses of the cycles using a commercially available software called Aspen Plus®. A detailed benchmark study has been performed to validate the modeling process. ENEL and TIPS cycles are designed in the software, adopting the same principles. Recirculation ratio and pressures are varied to find the efficiency range of the cycles. Power calculations are done to find overall and net efficiency for a fixed recirculation ratio. The efficiencies of the cycles are compared to select an optimum cycle. A recirculation ratio of 50% is selected for implementation. The comparison shows that ENEL is marginally efficient over TIPS, at the cost of a pressure difference of about 70bars. Technology Readiness Level analysis is performed to present the availability of the specialized equipment for the cycles. From the TRL analysis, it is seen that the cost and availability of high viii pressure equipment surmount the edge of TIPS over ENEL. Thus, ENEL is chosen as the better cycle for investigating a scaled experiment considering efficiency and viability. The later part of the dissertation focuses on developing the combustor's design for a pressurized oxy-combustion cycle. The proposed combustor is a powerhead-mounted design aimed to produce 1MW of thermal outputThe different aspects of the design of a down-fired pressurized swirl combustor are presented in this dissertation.

Chowdhury, Mehrin↗

DOE OSTI2022

A Hands-on Course on Intensified Membrane Processes for Sustainable Water Purification

The lack in process intensification (PI) training may be limiting processes to achieve sustainability goals. Furthermore, this project developed a hands-on course on intensified membrane processes to address knowledge gaps in PI. Bench-scale activities introduced concepts of membrane separation, operating engineering-scale modules provided a near-industrial experience, and simulation software allowed modeling and optimization of a process. Student evaluations showed that the combination of modeling, experimental, and peer-instruction work helped them understand the application of theoretical concepts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Building and experimenting with an agent-based model to study the population-level impact of CommunityRx, a clinic-based community resource referral intervention

CommunityRx (CRx), an information technology intervention, provides patients with a personalized list of healthful community resources (HealtheRx). In repeated clinical studies, nearly half of those who received clinical “doses” of the HealtheRx shared their information with others (“social doses”). Clinical trial design cannot fully capture the impact of information diffusion, which can act as a force multiplier for the intervention. Furthermore, experimentation is needed to understand how intervention delivery can optimize social spread under varying circumstances. To study information diffusion from CRx under varying conditions, we built an agent-based model (ABM). This study describes the model building process and illustrates how an ABM provides insight about information diffusion through in silico experimentation. To build the ABM, we constructed a synthetic population (“agents”) using publicly-available data sources. Using clinical trial data, we developed empirically-informed processes simulating agent activities, resource knowledge evolution and information sharing. Using RepastHPC and chiSIM software, we replicated the intervention in silico, simulated information diffusion processes, and generated emergent information diffusion networks. The CRx ABM was calibrated using empirical data to replicate the CRx intervention in silico. We used the ABM to quantify information spread via social versus clinical dosing then conducted information diffusion experiments, comparing the social dosing effect of the intervention when delivered by physicians, nurses or clinical clerks. The synthetic population (N = 802,191) exhibited diverse behavioral characteristics, including activity and knowledge evolution patterns. In silico delivery of the intervention was replicated with high fidelity. Large-scale information diffusion networks emerged among agents exchanging resource information. Varying the propensity for information exchange resulted in networks with different topological characteristics. Community resource information spread via social dosing was nearly 4 fold that from clinical dosing alone and did not vary by delivery mode. This study, using CRx as an example, demonstrates the process of building and experimenting with an ABM to study information diffusion from, and the population-level impact of, a clinical information-based intervention. While the focus of the CRx ABM is to recreate the CRx intervention in silico, the general process of model building, and computational experimentation presented is generalizable to other large-scale ABMs of information diffusion.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Leveraging FPGA Advantages for Quicker Data Processing for LBNF

The Long Baseline Neutrino Facility (LBNF) will deliver a 2.4 MW muon neutrino beam from Fermilab to the Deep Underground Neutrino Experiment (DUNE), requiring unprecedented precision in beamline alignment to achieve DUNE's neutrino oscillation measurement goals. Vertical misalignments of beamline components as small as 0.5 mm can contribute 6-7\% uncertainty in predicted neutrino flux, necessitating sub-0.1 mm alignment monitoring capabilities. The Horn Location Sensor (HLS) system employs frequency sweep interferometry (FSI) in a distributed hydrostatic leveling network to achieve the required precision under harsh radiation conditions up to 5000 kRad/year. Traditional FSI implementations suffer from laser sweep nonlinearities that degrade resolution and require computationally intensive post-processing corrections using gas reference cells. This work presents a real-time FPGA-based implementation of the HLS data acquisition and processing system using a sweep tracker interferometer for dynamic sweep linearization. The system utilizes a PYNQ-Z2 FPGA with programmable logic implementing parallel 16k-point FFT processing across four channels, synchronized by the sweep tracker signal to eliminate post-processing requirements. Spectral performance testing demonstrates significant improvements in peak sharpness compared to traditional fixed-frequency digitization. The FPGA implementation enables real-time displacement monitoring with processing speeds orders of magnitude faster than software-based approaches, essential for the operational requirements of LBNF's eventual distributed sensor network. This advancement in real-time FSI processing directly supports DUNE's precision neutrino physics program by providing the rapid feedback necessary for maintaining stringent beamline alignment tolerances during high-power beam operations.

Rossel, Jacob↗

DOE OSTI2025

Real-Time FPGA Implementation For Frequency Sweep Interferometry In The LBNF Complex

Rossel, A. Jacob [Fermilab; Unlisted]↗

DOE OSTI2020

Mind the Gap: Building Simulation in the Architectural Design Studio

Building modelling and simulation approaches are increasingly being utilized in architectural design studios to guide and inform the design process and offer evidence-based feedback on proposed building performance. The development of intuitive and simplified simulation interfaces has greatly contributed to achieving this integration. One aspect that is often overlooked is the workflow that governs and regulates integrated design, which can have significant impacts on final design outcomes. Currently there are numerous software packages available for building performance simulations. This makes it challenging to select an appropriate tool that provides accurate results yet allows a designer to make informed architectural decisions with a designer-friendly interface. Furthermore, workflows to incorporate simulations into the design process proved to highly impact student’s project design integration. Yet, it is not clear what type of workflows are successful to achieve this goal, under what conditions, and/or for which building and site typologies. This paper addresses these issues by first reviewing three different workflows for integrating building performance simulation processes and highlighting their strengths and weaknesses. Second, a comparative case study approach was employed to test three of the most common workflows in three different integrated design architectural studios at the senior and vertical studio levels as well as in two courses that run parallel and complementary to the design studios. The workflows, processes, and the resultant student projects were further analyzed based on criteria for better integrated design and architectural excellence as outlined in the American Institute of Architects Committee on the Environment (AIA COTE) Top 10 Student’s Competition. Third, to situate the pedagogical case studies’ results within a larger context, a survey of the AIA COTE Top 10 student competition award recipients over the last five years was conducted. The results are summarized in a pedagogical framework that outlines best strategies of the type of workflows, software, design process used, methods to achieve desired interaction between design process and analytical feedback, and metrics for educators to evaluate the success of this integration and their learning outcomes in the design studio. The goal is to help bridge the gap between the building design and simulation within the design studio’s creative process for more integrated design outcomes.

Elzeyadi, Ihab↗