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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Analysis of SCALE Criticality and Sensitivity Calculations for Reflected HEU Cylinders [Slides]

The SCALE code package offers multiple nuclear data libraries supporting Monte Carlo transport, with sensitivity and uncertainty methods derived from MC transport solutions. Several libraries are multigroup, which introduce bias differing by system. Previous work has shown poor S/U results in several reflector materials: ICSBEP benchmark HMF-084 was selected to analyze biases and S/U method applicability to a variety of reflectors. Prior and ongoing work found inaccuracies in CSAS and TSUNAMI results, which were further investigated utilizing the HEU-MET-FAST-084 ICSBEP critical benchmark, chosen for its geometrical simplicity and variety of reflector materials. Perturbation of reflector thickness across various reflector materials allowed for an assortment of materials is to be tested swiftly for each sequence and method. Observation was an increasing bias of MG $k_{eff}$ relative to CE, in both direction and magnitude. IFP produced extremely reliable results. >85% of CLUTCH cases were found satisfactory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Final Scientific/Technical Report-FREE-piston Zero Emissions Refrigerator (FREEZER)

The FREE-piston Zero Emissions Refrigerator (FREEZER™) is a natural refrigerant Stirling-cycle cooler developed by AMSC in partnership with Heatcraft, targeted as a replacement refrigeration system for walk-in coolers or freezers found commonly in restaurants, convenience stores, supermarkets, etc. The FREEZER™, combined with a closed-loop CO2 heat-transfer system, had the goal to provides an efficient (Target COP = 1.4), zero ODP (Ozone Depletion Potential) and near zero GWP (Global Warming Potential) refrigeration solution with no synthetic, flammable, or toxic refrigerants. Other near zero GWP refrigeration systems do not exist at the scale and performance level of FREEZER. ARPA-E Continuation Funding enabled the design and fabrication of one Advanced Development Unit (ADU) cooler and two Field Test Unit (FTU) coolers, and a new revised Field Test Unit (new FTU). Heatcraft was to extensively test the various coolers at their facilities, which closely simulate real-world conditions. The original plan was to install and operate FREEZER FTUs alongside a traditional cooling solution at one or more customer locations to obtain data on direct performance comparisons with existing commercial refrigeration systems. Success in this FREEZER refinement and field-test project will establish the basis for a new class of environmentally friendly refrigeration systems that will revolutionize the industry. The hardware developed under the program is shown below in Figure 1. Five Stirling-cycle machines were built within the program, with a sixth cooler still under construction. The original DU and the ADU coolers met the performance target with a coefficient of performance (COP) of 1.2. The FTU was underperforming during the initial tuning of the free-piston Stirling cycle dynamics when there was a catastrophic failure of the fasteners on pressure boundary. This caused a pause to the program while the failure mechanism was investigated. The root cause was an inadequate flange design that allowed an excessive cyclic loading on the fasteners, leading to a fatigue failure. It was determined that existing FTU design could not be reasonably salvaged in a safe manner, and that fact, combined with the lower-than-expected performance of the new experimental heat exchanger modules lead to the design of the “new FTU” with a more conventional shell-and-tube heat exchanger design which should get close to the design target COP of 1.4, but have a higher overall machine cost. The program ran out of time before the fabrication of the new FTU was completed, but AMSC is still working on the cooler, with the majority of the parts fabricated, and hopes to have the unit under test sometime in early 2022, after which it will be shipped to Heatcraft for additional testing.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Low Regeneration Temperature Sorbents for Direct Air Capture of CO 2

Susteon Inc., in partnership with University of Wyoming and SoCalGas, successfully met all major technical objectives to (1) scale up the ionic liquid catalyst for amine-based sorbents for improved desorption and absorption kinetics, (2) evaluate the catalyzed amine-based sorbents for direct CO 2 capture process to determine CO 2 adsorption and desorption rates and energy requirements, and (3) based on the experimental results, develop a conceptual process design to perform a preliminary economic assessment to evaluate the potential for DAC process cost reduction using the catalyzed sorbents. Amine doped solid sorbents are effective for DAC applications and can be regenerated by heat or by a combination of heat, steam, and vacuum. The best sorbent composition identified was polyethyleneimine (PEI) on fumed silica with 200 ppm ionic liquid catalyst. This sorbent formulation was shown to have a CO 2 breakthrough capacity twice that of the non-catalyzed sorbent, in laboratory tests with air at 75% relative humidity (RH). The CO 2 adsorption rate was also 40% higher than that of the non-catalyzed sorbent. This type of sorbents has the attributes required for lowering the overall cost of DAC with high CO 2 capacity and high rate of adsorption. The combination of an industrially utilized amine-based sorbent with a highly active catalyst to form a new class of materials for DAC provides a technically viable pathway for reducing the cost of DAC to <$100/tonne of CO 2 . Laboratory measurements show that the silica/PEI (polyethyleneimine) sorbents with 100 ppm of ionic liquid catalyst have almost 100% higher CO 2 cyclic capacity and 40% higher adsorption rate. Generally, CO 2 desorption occurred at higher temperatures with a rate of desorption 10 times faster than adsorption (which occurred at ambient conditions). Therefore, adsorption rate is a much more important factor in the cost of DAC because it is directly linked to the CAPEX of the total system and the cycle time (i.e., sorbent productivity in ton/day of CO 2 captured per unit volume of the air contactor). An initial process design, coupled with techno-economic analysis, based on optimal experimental results and preliminary resulting from structured sorbent testing, showed a path to lower the DAC cost from the current cost of over $200/tonne CO 2 to less than $100/tonne with a scale-up, mature state of the technology, with projected material and process improvements. These results demonstrate the effectiveness of the catalyst in silica/PEI sorbents in enhancing sorbents’ CO 2 working capacity, in (a) increasing the rate of adsorption and desorption, and (b) in lowering the CAPEX and OPEX of the DAC system employing the ionic liquid catalyzed sorbents.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2022

Development and Demonstration of a Fuel-Efficient, Class 8 Tractor & Trailer Engine System (SuperTruck II)

Navistar presents the SuperTruck II (ST II) Final Report to the Unites States Department of Energy (US DOE), which covers the five Budget Periods (BPs) from 10-1-2016 through 6-30-2022. For ST II, Navistar built on the achievements of the SuperTruck I (ST I) Program as a catalyst to continue critical research, design and development, testing, and operations to reach the ambitious goals of the ST II project. This approach allowed Navistar to continue contributing to the essential needs of our nation for safe, efficient, and cost-effective delivery of goods and services, as we reduced negative environmental effects and improved operational productivity. This document contains information specified in DOE F 4600.2, Final Scientific/Technical Report DOE F 241.3, B. SCIENTIFIC/TECHNICAL REPORTS, explaining how we met and exceeded program requirements. Throughout this Final Report, Navistar extracted information from documents prepared during the project that represent our management, design and development, building, and testing efforts to meet and exceed SuperTruck II project goals. Navistar followed Plan requirements to achieve / exceed Project Objectives: a) >100% improvement in vehicle freight efficiency (FE) (on ton-MPG basis) relative to 2009 baseline with stretch goal of 140% improvement [actual: 170%); b) >55% engine brake thermal efficiency (BTE) demonstrated in operational engine at a 65-mph cruise point on a dynamometer – ≥31% increase from 2009 baseline [actual: 55.20% of combined BTE) ; and c) development and implementation of commercially cost effective technologies (in terms of a simple payback). Technology selection / development path focused on developing technologies applicable for production within 3-year approach, while ensuring technology readiness and cost of ownership for end users. The Program was organized into five budget periods: Requirements / Technology Assessment and Initial Hardware Testing; Technology Development and Concept Readiness Demonstration; Technology Finalization and Validation Tractor / Trailer Fabrication, Integration and Commissioning Demonstration; and Fuel Economy (FE) and Brake Thermal Efficiency (BTE) and Program Completion. Leadership was provided by DOE, with tasks performed by laboratories (Argonne National Laboratory, Lawrence Livermore National Laboratory); partners at Bosch, TPI, Dana, and J.B. Hunt; , and support from University of Michigan and Clemson University. Navistar lead this team with Principal Investigator / Contracting Officer; Project Manager (PM); Vehicle, Engine, and Aftertreatment Engineers; Finance Manager, Technical Program Leads, and Legal/IP; and other key personnel. Work also included personnel in risk management; funding / budget / finance. Work involved analysis, development, testing, and down selection of individual/system engine, aftertreatment, and vehicle technologies, with integration of selected technologies into a prototype vehicle for demonstration of fuel-efficiency gain. Work also included component/integrated system level development of truck and trailer aerodynamics, base engine efficiency, advanced aftertreatment, combustion efficiency, waste heat recovery, hybrid powertrain, reduced rolling resistance, weight reduction, idle reduction, and driver feedback. As ST II progressed, Navistar performed computer-based modeling / simulations of technologies focused on the primary operational areas: Engine, Aftertreatment, and Vehicle. During the ST II Program, the COVID Virus outbreak unexpectedly challenged by the effects of, which affected staffing, scheduling, design, supplies, availability of materials, production procedures, and testing. The DOE responded by extending the program by three quarters to ensure that project tasks were completed for this vital project. Focus continued on analyzing, developing, testing, and down selecting individual-/system-level engine and vehicle technologies for integration of the final selected technologies into a prototype vehicle that would demonstrate fuel-efficiency gains made possible through these technologies. This included component/integrated system-level development of truck and trailer aerodynamics, base engine efficiency, advanced aftertreatment, combustion efficiency, waste heat recovery, solar power, distributed and intelligent vehicle power, hybrid powertrain, reduced rolling resistance, weight reduction, idle reduction, and driver feedback. Throughout the program, function, reliability, and performance at all levels were ensured through testing. Proof of this approach was demonstrated in multiple, on-road demonstrations: Scenario A (Flatland) Fuel Economy, Scenario B (Hilly) Fuel Economy, and City Cycle Tests. Other benefits derived from ST II included new/improved products, publications, patents, and next-step capabilities related to electric/hydrogen vehicles and autonomous driving.

Zukouski, Russ↗
DOE OSTI2022

In-situ optical monitoring of gas turbine blade coatings under operational extreme environments

High temperature material systems consisting of thermal barrier coatings and the underlying superalloys are key to achieving higher gas temperatures which in turn control engine efficiencies and reduce emissions. With engine temperatures in excess of the limits that metallic blades and vanes can endure, advanced monitoring techniques that ensure the integrity and durability of these coatings are paramount to continuous and safe operation. Optical methods have the benefit of being non-invasive and are able to capture data under limited access available for monitoring the hot-section of turbines. Addressing Topic 5 on Advanced Instrumentation, the research and development effort for this project titled “In situ optical monitoring of gas turbine blade coatings under operational extreme environments” was completed by University of Central Florida researchers, including Raghavan (PI) and Ghosh (co-PI). In this project, the research team leveraged intrinsic properties of coatings and rare-earth dopants as active and intelligent “sensors” through their optical properties. The outcomes of this project pave the way for diagnostics of turbine blade coatings, under operating environments, through the development of the sensing thermal barrier coating configurations, calibration and associated instrumentation while ensuring coating integrity and durability goals are concurrently met.

42 ENGINEERING↗
DOE OSTI2022

Arizona State University Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Between October 2021 and February 2022 staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from Arizona State University (ASU) for the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Performance Assessment for the E-Area Low-Level Radioactive Waste Disposal Facility at the Savannah River Site: Chapter 9

This chapter summarizes the results of PA compliance against all relevant PA POs and measures. The final inventory limits presented in Chapters 7 and 8, as well as the methodology employed, provide assurance that POs will be met throughout the compliance periods. Deterministic and stochastic closure analyses also demonstrate a minimal likelihood of exceeding POs. Potential peaks post compliance are also addressed where future work is proposed to improve the understanding in actual uncertainties.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

St. Mary’s University Requirements Analysis Report

EPOC uses the Deep Dive process to discuss and analyze current and planned science, research, or education activities and the anticipated data output of a particular use case, site, or project to help inform the strategic planning of a campus or regional networking environment. This includes understanding future needs related to network operations, network capacity upgrades, and other technological service investments. A Deep Dive comprehensively surveys major research stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years. Between September and December 2022, staff members from the Engagement and Performance Operations Center (EPOC) met with researchers and staff from LEARN and St. Mary’s University for the purpose of a Deep Dive into scientific and research drivers. The goal of this activity was to help characterize the requirements for a number of campus use cases, and to enable cyberinfrastructure support staff to better understand the needs of the researchers within the community.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2023

Geothermal Interagency Collaboration Task Force: Summary of Findings

This report summarizes the findings of the Geothermal Interagency Collaboration Task Force (Task Force) and associated stakeholder forums and Tribal listening sessions. The Task Force included federal agencies and state agencies in California and Nevada with a nexus to geothermal regulatory and permitting approvals. The Task Force met twice over the course of 2022 to discuss current geothermal regulatory and permitting challenges and strategies for improved coordination and permit processing. In addition, the project team held four forums/listening sessions in 2022 with geothermal industry representatives, environmental non-governmental organizations, and Tribes to gain additional insight and perspective on the geothermal regulatory process and managing potential cultural and natural resource conflicts that may arise during geothermal development.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Large-scale Hydrogen Storage – Risk Assessment Seattle City Light and Port of Seattle [Abstract]

This CRADA presents the strategy that Pacific Northwest National Laboratory (PNNL) and Sandia National Laboratories (SNL) will take to support Seattle City Light (SCL), and the Port of Seattle (Port) in performing a risk assessment of large-scale hydrogen storage. Risk assessment is often used to ensure that adequate measures are taken to protect workers and the public, the environment, infrastructure, and assets. A detailed risk assessment can also be used to direct funding and upgrades, to specific components and sub-systems in order to mitigate risks to the larger system. In this way risk assessments are often employed as a part of a larger risk management strategy, with the goal of minimizing the occurrence of hazards and to identify means to limit their consequences. Risk assessment is often used to engage and inform regulators, and to communicate how specific regulations are being met. However, it is important to note that the proposed work is not intended for SCL and the Port to use in order to gain regulatory acceptance for their proposed activities. The work performed as a part of this effort will be a preliminary risk assessment for early-stage component and system designs and should be considered research and development (R&D). As such, the proposed work will be performed to a quality level and design maturity consistent with R&D and is not considered appropriate for final safety analysis and regulatory compliance purposes. Previous and on-going work at SCL and the Port demonstrated the utility of deploying hydrogen systems at the Port. The deployment of hydrogen at the Port is a part of a larger vision of using hydrogen to address a range of issues for SCL and the Port. These include large-scale fueling of MD/HD vehicles, cargo-handling equipment (CHE), and harbor vessels to reduce emissions; support of adjacent LD vehicles; support of critical port operations during extreme events (i.e., resiliency); deferral of more capital- and time-intensive electrical distribution system upgrades while still supporting evolving port operations and decarbonization efforts; facilitating electrification by establishing energy storage as a grid resource, starting at strategic port locations; creation of a flexible market resource that can be used by SCL to generate revenue via arbitrage; support of planned future maritime operations that involve heavy use of hydrogen for ocean-going vessels; and future end-use applications involving natural gas pipeline hydrogen injection. Ultimately, the success of these activities is underpinned by the deployed storage capacity. Large-scale deployment of hydrogen systems will require hydrogen storage at a scale that has not been demonstrated. In addition, the ideal location for such multi-use systems is near the end user which will often necessitate deploying into urban and/or industrial areas. A detailed risk assessment using the Port as a test case is necessary to ensure the deployment of large-scale hydrogen is successful. Many technologies have been proposed for hydrogen storage; however, these technologies need to be analyzed as they apply to an actual site. The physical infrastructure and hydrogen use cases for the Port will be analyzed, and a risk assessment for compressed hydrogen, liquified hydrogen, and Liquid Organic Hydrogen Carrier (LOHC) storage will be performed. These risk assessments will be useful for understanding how each of these technologies would perform in terms of facility and public safety. The operating states of the proposed hydrogen systems at the Port will be analyzed and incorporated into the storage risk assessment. Scalability will also be analyzed to understand how future port uses would affect the overall risk assessment. Finally, using the risk assessment as a tool to inform engagement and to gain stakeholder acceptance will be explored.

08 HYDROGEN↗
DOE OSTI2023

First Ever Field Pilot on Alaska's North Slope to Validate the Use of Polymer Floods for Heavy Oil EOR a.k.a Alaska North Slope Field Laboratory (ANSFL)

Alaska’s high viscosity oil resources that range between 20–30+ billion barrels represent about a third of known North Slope original oil in place (OOIP). These resources are primarily concentrated in the Schrader Bluff formation (also called West Sak on the Western North Slope) and Ugnu reservoirs and are categorized as “viscous oils” and “heavy oils” owing to their in-situ viscosities between 5–10,000 cP and up to a million+ cP respectively. The viscous oil deposits are relatively deeper (2,000 – 5,000 ft), whereas the heavy oils are somewhat shallower (2,000 – 4,000 ft). The typically shallow depths and the proximity to the continuous permafrost results in relatively lower formation temperatures and pressures, and consequently higher viscosities. The vertical depth vs. viscosity delineated in Paskvan et al. (2016) differentiates the viscous and heavy oils. As depicted in Paskvan et al. (2016), currently the main focus (referred to as “developing”) is on the viscous oils in the Schrader Bluff formation in the Milne Point Unit (MPU). Notwithstanding this Alaska North Slope (ANS) specific categorization, we use the industry adopted, all-inclusive term “heavy oil” for all high viscosity oils. Resource characterization and additional details can be found in topical publications of Paskvan et al. (2016) and Targac et al. (2005). Despite the vast resource base, the development pace, vis-à-vis the production of heavy oils has been very slow and limited due to multiple factors such as cost, logistics, challenging arctic environment, poor waterflood sweep efficiency due to mobility contrasts, and significantly high minimum miscibility pressures (MMP). Most importantly, typical or standard thermal methods that are commonplace elsewhere (Canada, California) are inapplicable due to the continuous permafrost. As a consequence, cumulative production of heavy and viscous oils is a little over 1% of OOIP slope wide and currently, there is hardly any production from Ugnu. However, on a broader level, these unfavorable factors are outweighed by the fact that (1) these resources, within the established infrastructure, are too large to ignore because of their strategic importance to the Nation and the State of Alaska and (2) Prudhoe Bay type diluent crude oil is still available for heavy oil transport through the Trans Alaska Pipeline System (TAPS). Similarly, from a reservoir standpoint, the following factors also are important offsets: (1) favorable rock characteristics of Schrader Bluff; (2) the promise demonstrated by the initial scoping studies (Seright 2010, 2011) suggesting significant increase of heavy oil recovery using polymer flooding; (3) successful field implementation in Canada, China and elsewhere in the world, and (4) availability of the existing pairs of horizontal injector-producer in Schrader Bluff The foregoing was recognized as the best readily available opportunity for significant investment by the US Department of Energy and the field operator Hilcorp Alaska LLC to conduct the first ever field scale experiment to test the polymer flooding technology to unlock the vast heavy oil resources on ANS. With this primary goal in mind, the research team embarked on a ~4.5 years long project that focused on the field polymer pilot complemented by supporting laboratory and simulation studies. As documented in this final report, over the course of the project, many lessons have been learned and valuable field and supporting laboratory data has been collected, which also is complemented by numerical reservoir simulations. We have been able to establish the injectivity of polymer solution, evidence of significant reduction in the water cut of previously waterflooded pattern, effective propagation of a hydrolyzed polyacrylamide (HPAM), benefits of low salinity water, provide practical guidance on handling of produced fluids containing breakthrough polymer, fit-for-purpose forecast-worthy history matched simulation model, polymer EOR benefit of 700-1000 bopd over waterflood, and most importantly a low polymer utilization factor of ~1.7 lb/stb. In summary this project is deemed as a scientific, technical and economic success, having met all objectives, fulfilled deliverables and within budget, providing impetus to apply polymer EOR throughout the Milne Point Field paving the way for even heavier viscosity oils in the Ugnu area, eventually extending the economic life of TAPS.

02 PETROLEUM↗
DOE OSTI2020

US HL-LHC Accelerator Upgrade Project, Acceptance Criteria Part A: MQXFA Magnet

This document specifies the functional requirements for the MQXFA magnet readapted for the American contribution. If all the requirements specified in this document are met, then the U.S. HL-LHC AUP MQXFA deliverables will be accepted by CERN for the HL-LHC project. Another separate document will be issued by the American contribution for the MQXFA cold mass functional requirements. Please note that the definition of threshold as it is being used by the American contribution is not the same as objective, according to the HL-LHC quality policy.

42 ENGINEERING↗
DOE OSTI2023

Housing Energy Connection Project (Final Technical Report)

This project expanded existing medium-voltage distribution to 33 households, a daycare, a mechanical shop, irrigation pumps, and a sewer lift station, all of which previously received electric service from the local electric utility. As part of the project, automatic meter reading (AMR) and advanced metering infrastructure (AMI) was installed to allow the Tribe to set up its own electric metering like a utility. The primary objective of this project was to expand the Tribe-owned electrical distribution to provide highly reliable electrical service to these existing loads. The objective was successfully met after project completion. The project reduced high costs for electric energy previously supplied by the utility, by supplanting utility-supplied electric power with Tribe-generated electric power. The project gave the Tribe greater independence from traditional power sources and provided jobs for the community.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Integration of Control Methods and Digital Twins for Advanced Nuclear Reactors

Advanced nuclear reactors offer a new set of features to energy generation, due to their ability to adapt to variable energy demand, operate autonomously, be deployed in rural locations and monitored remotely, afford compact size and lower power ratings, and rely on novel technologies to achieve safer operations. Thus, a requirement for the success of these reactors is the use of intelligent forms of control to track changing power demands, make autonomous decisions, and reduce the need for human involvement. Regulatory requirements pertaining to control of nuclear reactors could be met via historical means of control; however, these are not expected to enable the level of highly autonomous operations desired in advanced nuclear reactors. Historical control methods rely on both logical and high-performance (HP) control. These two types of control are usually used separately, with a human element being introduced whenever decisions are cascaded from one science to another. AI/ML control, on the other hand, can replace the human element in the current U.S. fleet of nuclear power plants (NPPs) by acting as a supervisory optimizer that understands the plant internal/external variables in order to make control decisions, and can easily handle non-linear and multi-input/multi out (MIMO) decisions—another requirement for advanced nuclear reactors that could be difficult to handle via logical and HP control. Because of the harsh operating environments produced in advanced reactors, resulting in the frequent failure of sensors and other types of equipment, and considering the lack of operating history for advanced nuclear reactors, control of advanced nuclear reactors would necessitate relying on a model that can track and adapt to the actual process (i.e., a digital twin). This digital twin can make approximations when knowledge and data are unavailable and would evolve as more knowledge is gained. The reactor control must also be risk-informed to account for the high-consequence nature of advanced reactors. This report introduces a high-level (i.e., not method- or process-specific) integration of the three different control and digital twinning methods able to meet the requirements for advanced nuclear reactors. These methods could be applied during both the operational and design stages of these reactors. The aim is to demonstrate how each method interfaces with and highlights enabling solutions necessitated by the unique features of advanced nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Cybersecurity Center for Secure Evolvable Energy Delivery Systems (SEEDS)

The SEEDS Center has successfully completed its mission to research and develop a plethora of technologies during its six-year timeframe. The Center institutions of the University of Arkansas, the University of Arkansas at Little Rock, Carnegie-Mellon University, Florida International University, Lehigh University, and MIT all worked together with industry partners to define relevant energy sector cybersecurity issues, create projects to address those issues, and execute those projects in roughly two and three-year increments. The short project descriptions below indicate some really keystone areas of research. The teams generally met all of their objectives with only a few exceptions, which is tremendous in an R&D center. In fact, the success of one project led to the creation of a startup company, Bastazo, Inc. that is commercializing the SPARTAN project. In addition to creating new technologies, the Center helped to educate a desperately needed workforce. Lastly, a big success is that the UA seriously followed the mandate of the original program manager to try to become self-sustaining. This effort has resulted in a combined NSF center with the CREDC Center at the University of Illinois, Urbana-Champaign. To summarize the SEEDS effort, great research was funded, students were educated and put into the workforce, technology is being commercialized and offered to the electric sector, and the research efforts are being sustained through additional funding. The effort was an unqualified success.

03 NATURAL GAS↗
DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

PipeSight: A High-Performance Computing Platform for Pipeline Integrity Management

The Phase I feasibility study completed as part of this project has led to a number of innovative technologies being developed and has laid the foundation for a successful Phase II effort to commercialize a platform for managing the integrity of pipelines for the damage mechanisms of the new, hybrid-energy based economy. To ground the development efforts and direction of the project, an extensive market research and customer discovery effort was undertaken early in Phase I. Through this effort, a number of pipeline owners and operators were interviewed, and the following key findings were discovered about the pipeline industry: • Small pipeline operators do not have the central engineering groups necessary to perform their own independent analysis of inspection data, but instead rely on summarized tally sheets provided to them by inspection service providers. • The time it takes to go from an inspection to a completed engineering assessment, even for small segments of pipeline, can take anywhere from 30-120 days. During this delay, critical threats can (and have been known to) cause failures. • Uncertainty is often not accounted for in the assessment of pipeline integrity. The tally sheets provided by third-party service providers are almost always deterministic in nature, identifying threats that present a concern only to the current (not the future) integrity of the pipeline. • It is uncommon to apply the latest technologies to perform advanced assessments of damaged pipelines. There is a desire to use more advanced analysis capabilities to assess threats. Many pipeline operators indicated that they would often excavate a pipeline to perform an inspection and find that the damage was not as bad as they anticipated, thus using limited resources unnecessarily. Companies are not consistent in their use of inspection data to determine corrosion rates, and those that do only calculate deterministic corrosion rates. • The industry has prominently relied on time-based inspections but has recently started to transition to risk-based inspections. However, there appears to be no uniform guidance on how to do so while properly accounting for all sources of uncertainty. • Companies are not storing inspection data in a manner that allows for the ready determination of temporal trends. • Predictive maintenance principles and practices are beginning to be used by early adopters • Some pipelines are being re-purposed to transport different process fluids than they were designed for, e.g., H 2 and CO 2 rich process streams to serve the new hybrid-energy based economy, which are presenting new integrity concerns for the existing pipeline network that crisscrosses the United States. As a result of these discoveries, we were able to target the development efforts in Phase I to best serve the needs of the industry. In Phase I, we developed a way to correlate multiple large-scale scans of the pipeline to determine a probabilistic corrosion rate that accounts for all sources of error and uncertainty in the inspection process. This probabilistic corrosion rate can be used to predict the future thickness distribution of the pipe wall. We demonstrate how this analysis may be performed in an analytical fashion and has been implemented in such a manner that it can be readily distributed using GPU computing through integration of the Kokkos programming model. We also make a very novel extension of the analytical corrosion rate model to Bayesian Networks (an explainable AI technique) that can account for non-parametric distributions of corrosion rates. With the predictions made above for the probabilistic corrosion rate and corresponding future distribution of the pipe wall thickness, we can assess the integrity of the pipeline through the use of a probabilistic engineering assessment. We developed a novel screening data analysis approach that can rapidly identify ‘hotspots’ (local thin areas) where the integrity of the pipeline is a concern. Once more, we implemented this screening approach in C++ to leverage GPU computing via the Kokkos programming model. After the critical hotspots are identified, we developed a program that can automatically generate an advanced finite element model of the damaged regions. Since the number of damaged regions that require advanced analysis can number in the thousands, we integrated an open-source container-native workflow engine for orchestrating parallel jobs on the cloud. Initially, these advanced numerical models were only designed to account for loading due to internal pressure. However, in a slight pivot from the initial Phase I proposal, we developed a complete pipe stress analysis program (called Simflex) which can simulate the complete pipeline and its response to thermal expansion, pressure, thermal bowing, weight, wind, earthquake, support displacement, support friction and external forces. This pipe stress analysis program was written generically, to handle any piping system, but contains the features needed to model long pipelines (i.e., it incorporates a model for soil mechanics and can account for the nonlinear boundary conditions necessary to simulate long underground pipelines). This pipe stress analysis program can simulate any segment of the pipeline (simple or complex) under any set of conditions and loads, to determine the supplemental loads (axial forces and bending moments) at the location of damage. This enables the most accurate state of stress to be accounted for in the pipeline, which can prove critical when evaluating the integrity of a damaged region. In the process of developing the technologies to perform the integrity assessment of the pipeline, we also extended one of the industry standard approaches for performing the assessment of local thin areas that extend more in the circumferential direction than the longitudinal direction of the pipeline. This approach was presented to the API 579-1/AS ME FFS-1 steering committee in November 2021 for consideration in the next edition of the industry standard for Fitness-For-Service (expected to be released in 2023). To help pipeline operators make decisions with the results on any integrity assessment, we developed a new approach to the life-cycle management of pipelines which uses a Bayesian Decision Network. The network is designed to help pipeline operators plan and prioritize inspection activities and ultimately make smarter, more cost-effective decisions. The Bayesian approach accounts for all sources of uncertainty and carries them through to the final optimal decisions, providing a probabilistic framework for optimizing inspection intervals. The proof-of-concept networks developed in the feasibility study are complete, verified, and are focused on a subset of the pipeline. To expand this novel approach to the scale necessary for an entire network of pipelines in Phase II, we will leverage the DOE-funded Bengi solver for industrial-scale decision making with Bayesian Networks [22]. Once implemented, we will be able to provide the pipeline industry with a much-needed tool for optimal inspection planning using truly explainable artificial intelligence (XAI). To handle all of these advanced capabilities into a cloud-based platform, the architecture of the Equity Engineering Cloud (EEC) was extended to include Argo Workflows, a framework capable of distributing and managing a massive number of jobs that consume their own resources, such that thousands of serial finite element simulations can be run in parallel. As part of this substantial undertaking, we also integrated Argo Continuous Delivery (CD) into the EEC, to aid with the rapid prototyping and iterations that will be imperative to the success of the PipeSight platform’s Agile development process in Phase II. As part of the pipe stress analysis program, we also developed a custom visualizer that leverages the DOE-funded VTK visualization library. We added custom contouring capabilities and a means for interacting visually with both the inputs and outputs of the pipe stress analysis program. We also developed routines for automating the post-processing of the finite element simulations to determine if any failure criteria are met and to visualize the deformations, stresses and strains in ParaView using the exodus II file format (a subset of netCDF).

24 POWER TRANSMISSION AND DISTRIBUTION↗