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DOE OSTI2025

Geospatial Data Workflow Orchestration and Architecture

In an era characterized by explosive growth in geospatial data, the selection of appropriate technologies for data storage, processing, and orchestration is critical for organizations aiming to maintain competitive advantages. This white paper provides a comprehensive analysis of how Oak Ridge National Laboratory (ORNL) has effectively employed various cloud technologies, including containerized applications, container orchestrators, and workflow orchestrators, to develop robust geospatial data processing solutions. We explore the fundamental concepts behind these technologies and compare multiple deployment models tailored to diverse use cases. Our findings conclude that while Kubernetes has emerged as the preferred platform for truly scalable and fault-tolerant production workflows, the choice of workflow orchestration tool requires careful consideration of team needs, pipeline complexity, and deployment environments. This paper aims to serve as a strategic guide for organizations leveraging geospatial data, articulating the balance between technology choices and practical implementation to enhance workflow efficacy and scalability.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

WaterTAP3 (The Water Technoeconomic Assessment Pipe-Parity Platform)

The Water Technoeconomic Assessment Pipe-Parity Platform (WaterTAP3) was developed under the National Alliance for Water Innovation (NAWI) to facilitate consistent technoeconomic assessments of desalination treatment trains. The WaterTAP3 is an analytically robust modeling tool that can be used to evaluate water technology cost, energy, environmental, and resiliency tradeoffs across different water sources, sectors, and scales. The model simulates steady-state water treatment train performance and costs including flow and constituent mass balance across unit processes, based on source water conditions, configurations of treatment technologies, and system-level techno-economic assumptions. Users can build a new treatment train by connecting any number of unit processes, specific for their context and system, or selecting a train from the treatment train library. The model contains various technical and cost parameter options for a range of treatment processes and a library of influent water quality characteristics for a variety of source waters and case studies. Users can customize water quality parameters to evaluate the technology performance in their context. The model can be set up for different assessment needs including simulation, optimization, and uncertainty and sensitivity analyses. The results from WaterTAP3 can help identify trade-offs among the different system performance metrics, with insight on how particular technologies or systems promote pipe-parity. The flexibility and comprehensive scope of the tool makes it a promising solution to industry-wide water technoeconomic evaluations, leading to more informed water investment decisions and technologies. As a user-friendly, open-source platform, WaterTAP3 can be used by industry, academia, policymakers, planners, and those with or without extensive analytical experience.

Miara, Ariel↗

DOE OSTI2021

Water Technoeconomic Assessment Pipe-Parity Platform (WaterTAP3)

Miara, Ariel↗

DOE OSTI2020

User’s Manual for StrmtbFlow, the Stream Tube Multiphase Flow Part of the FE/NETL CO 2 Prophet Model, Version 2

The United States (U.S.) Department of Energy (DOE) Office of Fossil Energy (FE) at the National Energy Technology Laboratory (NETL) has developed the FE/NETL CO 2 Prophet Model, which is an updated version of the CO 2 Prophet. This document is a user’s manual for StrmtbFlow, which is one part of the FE/NETL CO 2 Prophet Model. CO 2 Prophet was originally developed in the 1990s by Texaco Exploration and Production Technology Department for DOE. The FE/NETL CO 2 Prophet Model is an oil reservoir simulator that is suitable for simulating water floods and supercritical carbon dioxide (CO 2 ) enhanced oil recovery (EOR). The FE/NETL CO 2 Prophet Model uses a number of assumptions to simplify the equations describing the flow of oil, water (or brine), and CO 2 in the oil reservoir.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

User’s Manual for StrmtbGen, the Stream Tube Generating Part of the FE/NETL CO 2 Prophet Model, Version 2

The United States (U.S.) Department of Energy (DOE) Office of Fossil Energy (FE) at the National Energy Technology Laboratory (NETL) has developed the FE/NETL CO 2 Prophet Model, which is Version 2 of CO 2 Prophet. This document is a User’s Manual for StrmtbGen, which is one part of the FE/NETL CO 2 Prophet Model. CO 2 Prophet was originally developed in the 1990s by Texaco Exploration and Production Technology Department for DOE. The FE/NETL CO 2 Prophet Model is an oil reservoir simulator that is suitable for simulating water floods and supercritical carbon dioxide (CO 2 ) enhanced oil recovery (EOR). The FE/NETL CO 2 Prophet Model uses a number of assumptions to simplify the equations describing the flow of oil, water (or brine), and CO 2 in the oil reservoir.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Recommendations for Comprehensive and Independent Evaluation of Machine Learning‐Based Earth System Models

Abstract Machine learning (ML) is a revolutionary technology with demonstrable applications across multiple disciplines. Within the Earth science community, ML has been most visible for weather forecasting, producing forecasts that rival modern physics‐based models. Given the importance of deepening our understanding and improving predictions of the Earth system on all time scales, efforts are now underway to develop Earth‐system models (ESMs) capable of representing all components of the coupled Earth system (or their aggregated behavior) and their response to external changes over long timescales. Building trust in ESMs is a much more difficult problem than for weather forecast models, not least because the model must represent the alternate (e.g., future or paleoclimatic) coupled states of the system for which there are no direct observations. Given that the physical principles that enable predictions about the response of the Earth system are often not explicitly coded in these ML‐based models, demonstrating the credibility of ML‐based ESMs thus requires us to build evidence of their consistency with the physical system. To this end, this paper puts forward five recommendations to enhance comprehensive, standardized, and independent evaluation of ML‐based ESMs to strengthen their credibility and promote their wider use.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

2D IR Microscopy—Technology for Visualizing Chemical Dynamics in Heterogeneous Environments (Final Technical Report)

The primary focus of this project was the design, prototype, and demonstration of a 2D IR microscope. The start date of this project was July 15, 2016 and the project end date was July 14, 2022. In the early years of this project our team designed, prototyped, and completely integrated a homebuilt microscope head with our high-repetition rate 2D IR spectrometer. Once in place our research team focused on characterizing the 2D IR microscope and using it to investigate model systems relevant to energy technologies. As part of this process, we identified two initial chemical systems to use to further develop 2D IR imaging modalities. The first chemical system developed was a room temperature ionic liquid (RTIL) electrolyte system and the second chemical system was a mixture of carbonates and salts developed as a battery electrolyte system. The completion of this project resulted in the full characterization of chemical dynamics in a bulk RTIL system and the demonstration of 2D IR imaging across the RTIL cast as a microdroplet in silicon oil. In addition, we explored the liquid structures and dynamics of organic carbonate mixtures from the vantage point of the vibrational probe, methyl thiocyanate. By the end of the project, we had moved toward in-depth studies of the organic carbonate mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Multi‐fidelity digital twin structural model for a sub‐scale downwind wind turbine rotor blade

Abstract This paper presents the development of a multi‐fidelity digital twin structural model (virtual model) of an as‐built wind turbine blade. The goal is to develop and demonstrate an approach to produce an accurate and detailed model of the as‐built blade for use in verifying the performance of the operating two‐bladed, downwind rotor. The digital twin model development methodology, presented herein, involves a novel calibration process to integrate a wide range of information including design specifications, manufacturing information, and structural testing data (modal and static) to produce a multi‐fidelity digital twin structural model: a detailed high‐fidelity model (i.e., 3D finite element analysis [FEA]) and consistent beam‐type models for aeroelastic simulation. A key element is that the multi‐fidelity structural digital twin method follows the rotor from the stages of design, to manufacturing, then to the ground testing and field operation. The result of this comprehensive approach is an accurate multi‐fidelity digital twin structural model for the geometric, structural, and structural dynamic properties of the as‐built blade within a 1% match in mass properties, 3.2% in blade frequencies, and 6% in deflection. The different stages of processing this information within the methodology are discussed. The rotor examined is the SUMR‐Demonstrator (SUMR‐D), which was installed on the Controls Advanced Research Testbed (CART‐2) wind turbine at the National Wind Technology Center. The digital twin model developed here was utilized to design controllers to safely operate SUMR‐D in field tests, which are providing additional data for further evaluation and development of the multi‐fidelity digital twin structural model.

Chetan, Mayank↗

DOE OSTI2021

Networked HIL Simulation System for Modeling Large-scale Power Systems

This paper presents a network hardware-in-the-loop (HIL) simulation system for modeling large-scale power systems. Researchers have developed many HIL test systems for power systems in recent years. Those test systems can model both microsecond-level dynamic responses of power electronic systems and millisecond-level transients of transmission and distribution grids. By integrating individual HIL test systems into a network of HIL test systems, we can create large-scale power grid digital twins with flexible structures at required modeling resolution that fits for a wide range of system operating conditions. This will not only significantly reduce the need for field tests when developing new technologies but also greatly shorten the model development cycle. In this paper, we present a networked OPAL-RT based HIL test system for developing transmission-distribution coordinative Volt-VAR regulation technologies as an example to illustrate system setups, communication requirements among different HIL test systems, and connection mechanisms. Impacts of communication delays, information exchange cycles, and computing delays are illustrated. Simulation results show that the performance of a networked HIL test system is satisfactory.

digital twin, distribution system, co-simulation, ↗

DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Evaluating Acoustic vs. AI-Based Satellite Leak Detection in Aging US Water Infrastructure: A Cost and Energy Savings Analysis

The aging water distribution system in the United States, constructed mainly during the 1970s with some pipes dating back 125 years, is experiencing significant deterioration leading to substantial water losses. Along with the potential for water loss savings, improvements in the distribution system by using leak detection technologies can create net energy and cost savings. In this work, a new framework has been presented to calculate the economic level of leakage within water supply and distribution systems for two primary leak detection technologies (acoustic vs. satellite). In this work, a new framework is presented to calculate the economic level of leakage (ELL) within water supply and distribution systems to support smart infrastructure in smart cities. A case study focused using water audit data from Atlanta, Georgia, compared the costs of two leak mitigation technologies: conventional acoustic leak detection and artificial intelligence–assisted satellite leak detection technology, which employs machine learning algorithms to identify potential leak signatures from satellite imagery. The ELL results revealed that conducting one survey would be optimum for an acoustic survey, whereas the method suggested that it would be expensive to utilize satellite-based leak detection technology. However, results for cumulative financial analysis over a 3-year period for both technologies revealed both to be economically favorable with conventional acoustic leak detection technology generating higher net economic benefits of USD 2.4 million, surpassing satellite detection by 50%. A broader national analysis was conducted to explore the potential benefits of US water infrastructure mirroring the exemplary conditions of Germany and The Netherlands. Achieving similar infrastructure leakage index (ILI) values could result in annual cost savings of $\$4$–$\$4.8$ billion and primary energy savings of 1.6–1.9 TWh. These results demonstrate the value of combining economic modeling with advanced leak detection technologies to support sustainable, cost-efficient water infrastructure strategies in urban environments, contributing to more sustainable smart living outcomes.

acoustic leak detection↗

DOE OSTI2024

Assessment of the impacts of renewable energy variability in long-term decarbonization strategies

To meet the nationally determined contributions proposed by the countries that signed the Paris Agreement, investments must be made in renewable generation technologies such as solar and wind. However, due to their high variability, these technologies pose challenges in terms of meeting demand or generating excess electricity. For this reason, energy system models are designed to capture this variability by considering flexibility technologies. Nevertheless, it is important to note that some energy system models lack integration with other sectors. Therefore, integrated assessment models have been employed to evaluate mitigation strategies, as they endogenously consider the linkages between energy and non-energy sectors. In addition, due to their complexity, these models do not account for the variability of renewable resources. Hence, this research aims to address this issue. Here, this work represents the first attempt to evaluate how the introduction of hourly resolution affects the outcomes of integrated assessment models, specifically focusing on the Global Change Analysis Model (GCAM). We employ a soft-linking approach between the GCAM and the Highway to Renewable Energy Systems model (H2RES, an hourly level energy system model) to accomplish this. The proposed approach is tested using Chile’s Nationally Determined Contributions under different hydrological profiles in the power sector. The results show that it is possible to use the capacity obtained from the Global Change Analysis Model and implement it on an hourly scale. However, the feasibility of implementation depends on high levels of flexibility technologies, such as battery energy storage. When given the choice of investments in renewable sources and flexible technologies, the optimal dispatch of the H2RES model show small differences than those obtained by GCAM-Chile. H2RES differs from GCAM-Chile in approximately 5% for wind and 3% for solar electricity generation in the year 2050. However, feasible integration of significant renewable sources is obtained with relatively high Critical Excess Electricity Production levels, reaching 20% in 2050. This excess electricity is attributed to the necessity for flexible technologies to manage the intermittency of renewables sources when hourly profiles of such sources are considered.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Dynamic Modeling of Full Converter Adjustable-speed Pumped Storage Hydropower (FC AS-PSH)

Full converter adjustable-speed pumped storage hydropower (FC AS-PSH) technology, as one of advanced-PSH technology, is developed from wind turbine technology. By making the synchronous machine connect to the grid through a full-size converter, FC AS-PSH has a wider adjustment range of speed and a better reactive power control capability compared with a doubly-fed asynchronous generator AS-PSH technology. When it plays as an energy backup in the power system, FC AS-PSH can provide a much faster response than conventional-PSH (C-PSH) which makes this technology provide better ancillary service for a high renewable penetrated system. In this paper, the dynamic modeling of FC AS-PSH is fully studied. We develop a detailed model of this technology in the IEEE 14-bus system based on GE Positive Sequence Load Flow (PSLF) platform. Especially, the first governor model is developed based on the Engineer’s Program Control Language (EPCL) user-defined model in this platform. All operation modes are validated and studied under a system contingency. Besides, comparison cases between FC AS-PSH and C-PSH are studied to show advantages providing from FC AS-PSH when it works with renewable energy.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2022

Model predictive control for robust quantum state preparation

A critical engineering challenge in quantum technology is the accurate control of quantum dynamics. Model-based methods for optimal control have been shown to be highly effective when theory and experiment closely match. Consequently, realizing high-fidelity quantum processes with model-based control requires careful device characterization. In quantum processors based on cold atoms, the Hamiltonian can be well-characterized. For superconducting qubits operating at milli-Kelvin temperatures, the Hamiltonian is not as well-characterized. Unaccounted for physics (i.e., mode discrepancy), coherent disturbances, and increased noise compromise traditional model-based control. This work introduces model predictive control (MPC) for quantum control applications. MPC is a closed-loop optimization framework that (i) inherits a natural degree of disturbance rejection by incorporating measurement feedback, (ii) utilizes finite-horizon model-based optimizations to control complex multi-input, multi-output dynamical systems under state and input constraints, and (iii) is flexible enough to develop synergistically alongside other modern control strategies. We show how MPC can be used to generate practical optimized control sequences in representative examples of quantum state preparation. Specifically, we demonstrate for a qubit, a weakly-anharmonic qubit, and a system undergoing crosstalk, that MPC can realize successful model-based control even when the model is inadequate. These examples showcase why MPC is an important addition to the quantum engineering control suite.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Projecting California Light-Duty Vehicle Attributes (2019-2035)

In this report, we estimated a set of future vehicle attribute scenarios for new light-duty vehicles for the California market using the Automotive Deployment Options Projection Tool (ADOPT). ADOPT starts simulations with all existing vehicle makes and models and endogenously creates new vehicle models over time based on assumed technology improvements and market conditions. For this study, we simulated four scenarios with varied technology, policy, and electric vehicle infrastructure assumptions. We aggregated simulation results into up to 30 vehicle classes (covering size and price classifications) for each powertrain, for six powertrains. We simulated model years 2019 to 2035. We present results for four vehicle attributes: vehicle acceleration, fuel economy (including electric and gasoline for plug-in hybrid electric vehicles [PHEVs]), vehicle range, and vehicle purchase price. We also present results showing the estimated number of vehicle models available in each vehicle class over time. In the Mid scenario, which contains conditions between our most conservative and most optimistic assumptions for emerging electric and hydrogen technologies, we observe improvements in acceleration, range (for battery-electric vehicles [BEVs]), and vehicle purchase price for electric and hydrogen powertrains. In some cases, we project that consumer preferences lead to trade-offs between vehicle attributes, such as reduced fuel economy in exchange for improved acceleration. Conventional vehicles show modest improvements in fuel economy in these scenarios due to the high numbers of BEV and PHEV sales, which reduce the improvements required in conventional vehicles to meet fleet fuel economy standards. In scenarios with advanced technology assumptions (including reduced battery price and improved energy density), we observe further improvements in BEV range and price relative to the improvements in the Mid scenario.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Quantifying and simulating the weather forecast uncertainty for advanced building control

Weather forecast uncertainty is unavoidable despite technological advancements. Accurately quantifying and modelling this uncertainty is essential for developing and comparing advanced building controllers. In this study, we present a structured approach using a first-order autoregressive model (AR(1)) to model uncertainty in ambient temperature and global solar irradiation (GHI) forecasts. We analyzed weather data from four cities and employed Jensen–Shannon divergence (JSD) to evaluate the similarity between synthetic and actual forecast errors. The average JSD values for temperature are 0.027 (Berkeley), 0.021 (Leuven), 0.018 (Berlin), and 0.008 (Oslo), and for GHI, the average JSD values are 0.016 (Berkeley), 0.058 (Leuven), and 0.013 (Berlin). The low JSD values indicate a high similarity between the synthetic and real forecast error distributions. Further, our approach successfully generates synthetic weather forecasts that mirror the statistical properties of actual forecasts. The implementation of our method for uncertain forecast generation is being added to the BOPTEST framework.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Are we modeling the properties of unconventional shales correctly?

Technological advancements have led to impressive growth in hydrocarbon (HC) production from unconventional shale reservoirs. However, major limiting factors in shale gas development are i) low recovery of gas in place (<20%), (ii) a rapid decline in well productivity, iii) release of contaminants, despite the use of advanced hydraulic fracturing fluids and multiple fracturing stages. This is mainly due to a lack of understanding of the nanoscale physicochemical properties of shales, especially that of kerogen, the macromolecule that is not only the source of the majority of the HC’s in shales but also holds most of the HC’s in adsorbed state. Over the last few years, a large number of studies have been published on simulating the physicochemical properties of shale utilizing molecular models of kerogen. However, the molecular models of kerogen input into these simulations are based on the kerogen “type” derived from a very limited number of shale samples. In this paper, we examine the variations that can exist in kerogen structure within a particular kerogen “type” across different shale basins and single shale basin at similar thermal maturity levels. We propose that using kerogen “type” based structural models for molecular simulations could lead to inaccurate estimation of HC reserves, HC recovery, HC production, frackability, and quantity and quality of produced water. Our study highlights the need for developing a better classification of kerogen based on its “molecular structure” instead of “type” for a more accurate prediction of physicochemical properties of shales.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2020

Smart Proxy Modeling Application of Artificial Intelligence & Machine Learning in Computational Fluid Dynamics

Smart proxy technology leverages the art of artificial intelligence and machine learning in order to build accurate and very fast proxy models for highly complex numerical simulation models. In this project, smart proxy technology is used to replicate the results of a highly complex single phase CFD simulation with reasonable degree of accuracy while reducing the computational cost associated with such CFD simulations. The CFD model under study simulates the combustion of natural gas under various conditions such as varying natural gas composition and flow rate, inlet air flow rate and temperature, and outlet pressure in a High-Pressure Combustion Facility (B6 Combustor) with more than 4 million simulation cells. Only eight CFD simulation runs were used to create a smart proxy model that replicates the detail distribution of Pressure, Temperature, Nitrogen, Oxygen and Carbon-dioxide concentration in the CFD simulation model in seconds with less than 10% error.

03 NATURAL GAS↗