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DOE OSTI2023

Encoding multistate charge order and chirality in endotaxial heterostructures

Abstract High-density phase change memory (PCM) storage is proposed for materials with multiple intermediate resistance states, which have been observed in 1 T -TaS 2 due to charge density wave (CDW) phase transitions. However, the metastability responsible for this behavior makes the presence of multistate switching unpredictable in TaS 2 devices. Here, we demonstrate the fabrication of nanothick verti-lateral H -TaS 2 /1 T -TaS 2 heterostructures in which the number of endotaxial metallic H -TaS 2 monolayers dictates the number of resistance transitions in 1 T -TaS 2 lamellae near room temperature. Further, we also observe optically active heterochirality in the CDW superlattice structure, which is modulated in concert with the resistivity steps, and we show how strain engineering can be used to nucleate these polytype conversions. This work positions the principle of endotaxial heterostructures as a promising conceptual framework for reliable, non-volatile, and multi-level switching of structure, chirality, and resistance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

In situ thermal conductivity measurement revealing kinetics of thermochemical reactions

Utilizing thermochemical reactions for thermal energy storage and solar fuel production has been an emerging research topic. Thermal transport properties of the materials are an important parameter that can determine the kinetics and efficiency of thermochemical reactions. With the increasing number of new thermochemical materials (TCMs); however, there is a lack of reliable techniques to monitor the thermal transport property of the materials and their changes as a function of reactions in real time. In this work, we report the in situ monitoring of thermochemical reactions using modulated photothermal radiometry (MPR). The thermal conductivities of two TCMs, namely, calcium hydroxide (Ca(OH) 2 ) and Ba 0.15 Sr 0.85 FeO 3–δ (BSF1585), were measured as a function of temperature and time using the MPR technique. The measured thermal conductivities were correlated to the reaction. The work has two significant contributions to the research communities. First, it provides a non-invasive diagnostic tool for monitoring the thermal transport properties of TCMs that can potentially be a high-throughput measurement technique conducive to optimizing TCMs, reactors, and related thermal systems. Second, for TCMs that show observable changes in thermal transport properties, a correlation between the measured thermal conductivity and the conversion fraction of the reaction can be established for monitoring the reaction kinetics based on thermal characterization.

14 SOLAR ENERGY↗

DOE OSTI2023

Modeling Tool Development and Validation for Solar Industry Process Heat Using Particle Thermal Energy Storage

U.S. industry sectors used 26.2 quadrillion Btu and accounted for 33% of total energy consumption in 2021 according to the Energy Information Agency. Industrial process heat accounts for 70% of industrial energy use with application temperatures ranging from 60 degrees -1100 degrees C. Industry processes, heavily relying on fossil fuels of cheap coal or natural gas, differ widely in operating conditions and load requirements which makes them difficult to standardize and imposes great challenges in decarbonization. Industry processes require reliable energy supply and vary widely in temperature ranges. Storing energy from renewable sources is necessary to improve reliability and to mitigate renewable intermittency when replacing carbon fuel-based heat supplies to achieve energy savings and reduce emissions. To this end, we have developed a particle-based thermal energy storage (TES) technology using low-cost and highly stable silica sand as a storage medium. The economic and performance-based analysis is key for renewable energy sources to reliably supply industry process heat and ultimately displace fossil fuels for decarbonization. The diversified industrial processes need case-by-case analysis and design. Therefore, an adaptive modeling tool is key for renewable power with energy storage to meet industry demands. Thus, a modeling tool to simulate a solar industry process heat system using the particle TES has been developed using the object-oriented equation-based language Modelica and the commercial platform of Modelon Impact. The Modelica-based software tool provides a general simulation environment for the design of reliable solar energy sources integrated with TES for various industrial process applications at different temperatures for economic competence with fossil fuels such as coal and natural gases. It uses both customized and standard component modeling modules in Modelon libraries for the flexibility to be adapted to a specific energy demand application. The particle TES system establishes a uniform energy supply platform with an efficient heat exchanger and particle thermal energy reservoir integrated with renewable powers. The particle TES system can provide a wide temperature range and can have a large storage temperature difference that increases storage energy density; therefore, it can be an adaptable energy storage system integrated with renewable power to supply 24/7 heat for industry decarbonization.

concentrated solar thermal↗

DOE OSTI2014

SECA Coal-Based Systems - FuelCell Energy, Inc.

The overall goal of this U.S. Department of Energy (DOE) sponsored project is the development of solid oxide fuel cell (SOFC) cell and stack technology suitable for use in highly-efficient, economically-competitive central generation power plant facilities fueled by coal synthesis gas (syngas). This program incorporates the following supporting objectives: • Reduce SOFC-based electrical power generation system cost to $700 or less (2007 dollars) for a greater than 100 MW Integrated Gasification Fuel Cell (IGFC) power plant, exclusive of coal gasification and CO 2 separation subsystem costs. • Achieve an overall IGFC power plant efficiency of at least 50%, from coal (higher heating value or HHV) to AC power (exclusive of CO 2 compression power requirement). • Reduce the release of CO2 to the environment in an IGFC power plant to no more than 10% of the carbon in the syngas. • Increase SOFC stack reliability to achieve a design life of greater than 40,000 hours. At the inception of the project, the efforts were focused on research, design and testing of prototype planar SOFC power generators for stationary applications. FuelCell Energy, Inc. successfully completed the initial stage of the project by meeting the program metrics, culminating in delivery and testing of a 3 kW system at National Energy Technology Laboratory (NETL). Subsequently, the project was re-aligned into a three phase effort with the main goal to develop SOFC technology for application in coal-fueled power plants with >90% carbon capture. Phase I of the Coal-based efforts focused on cell and stack size scale-up with concurrent enhancement of performance, life, cost, and manufacturing characteristics. Also in Phase I, design and analysis of the baseline (greater than 100 MW) power plant system—including concept identification, system definition, and cost analysis—was conducted. Phase II efforts focused on development of a ≥25 kW SOFC stack tower incorporating multiple stack building blocks of scaled-up cells, suitable for integration into a large-scale fuel cell power module. Activities in Phase II also included the development of the baseline system, factory cost estimate for the baseline plant’s power block, and conceptual design of a natural gas fueled sub-MW system to be used for testing and verification of the fuel cell stacks in a system environment. The specific objective for Phase III was the validation of the performance and robustness of stacks and scaled stack arrays suitable for use in large-scale power generation systems such as an IGFC with reliable, fail-safe operation being of paramount importance. The work culminated in the verification tests of a 60 kW SOFC stack module in a power plant facility. This final technical report summarizes the progress made during the project period. Significant progress was made in the areas of cell and stack technology development, stack module design, sub-scale module tests, Baseline Power Plant system development and Proof-of- Concept Module unit design. The development of this technology will significantly advance the nation’s energy security and independence interests while simultaneously addressing environmental concerns, including greenhouse gas emissions and water usage.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2020

Operationalizing Synchrophasors for Enhanced Grid Reliability and Asset Utilization

The report discusses the development of production-grade synchrophasor software applications. The objective is to improve system reliability and asset utilization for offline as well as real-time considerations, as per the Department of Energy (DOE) guidelines specified by Funding Opportunity Announcement (FOA) DE-FOA-0001492. On the one hand, we have developed grid management applications on how to transform synchrophasor-based monitoring into operator guidance, and commercial grade tools addressing industry needs such as NERC Reliability Standards (MOD 26, MOD 27 and MOD 33). On the other hand, with the wide industrial adoption in mind, the developed applications have been fully discussed with utility partners and installed in the utility partners site including 6 field tests. The Model Validation and Calibration software module has been integrated into GE’s PhasorAnalyticsTM. The first commercial contract has been signed even before the close date of this project. The Angle-based Grid Management (AGM), Fast Voltage Security Assessment (FastVSA), Enhanced Islanding Monitoring(EIM) and Enhanced Disturbance Management (EDM) have been integrated into GE’s Grid Stability Assessment line of applications in e-terra Suite of EMS product.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Molecular Dynamics Investigation of Oil Wetting on Synthetic Polymer Substrates

Understanding the interaction of polymer surfaces with nonpolar, low surface tension liquids, or whether a substrate is oleophobic versus oleophilic, is critical for applications ranging from antifingerprint coatings to oil–water separation membranes and oil spill remediation. Despite its technological importance, the molecular mechanisms underpinning polymer–oil wetting are not well characterized. Here, we employ molecular dynamics simulations to investigate the behavior of n-hexadecane in contact with chemically distinct polymer surfaces, spanning eight constitutional unit chemistries as well as amorphous and crystalline morphologies. This permits a critical examination of both thermodynamic and dynamic descriptors of oleophobicity, including oil contact angle, dewetting free energy, interfacial diffusivity, and a proposed “ghost probe energy,” which does not require explicit simulation of oil–polymer interactions. We find that the oil contact angle does not reliably distinguish oleophobic behavior across polymer chemistries, whereas other metrics provide clearer and more consistent differentiation. Analysis of the results reveals that polymer–oil wetting behavior is primarily governed by interfacial van der Waals interactions and modulated by surface flexibility and morphology. Collectively, this work establishes a computational framework for characterizing oil wetting and provides additional insight into what molecular-level factors dictate trends in oleophobicity.

lipids↗

DOE OSTI2022

Extended Accelerated Stress Testing (EAST) of Glass/Glass, Glass/Backsheet and Glass/Transparent Backsheet PV Modules: Influence of EVA and POE Encapsulants: Preprint

This paper presents the indoor extended accelerated stress testing (EAST) results of glass/glass (GG), glass/backsheet (GB) and glass/transparent backsheet (GT) modules having identical cells and two different encapsulant types, ethyl-vinyl-acetate (EVA) and polyolefin-elastomer (POE). Six 4-cell modules having the above-mentioned construction combinations were subjected to extended ultraviolet (UV; 600 kWh/m2), damp-heat (DH; 2000 hours) and thermal-cycling (TC; 600 cycles) tests. The post-stress UV fluorescent imaging, electroluminescent imaging, reflectance spectrophotometry and colorimetry results indicated that the grid finger degradation and encapsulant browning are slightly higher in the GG modules compared to the GB modules. The post-stress IV test results indicated, in general, that the GG/EVA modules tend to perform inferior to the GG/POE modules with the EAST evaluation.

EVA↗

DOE OSTI2013

Measurements and Characterization (Revised) (Fact Sheet)

Capabilities fact sheet for the National Center for Photovoltaics: Measurements and Characterization that includes scope, core competencies and capabilities, and contact/web information for Analytical Microscopy, Electro-Optical Characterization, Surface Analysis, and Cell and Module Performance.

14 SOLAR ENERGY↗

DOE OSTI2012

Predicting the Performance of Edge Seal Materials for PV (Presentation)

Edge seal materials were evaluated using a 100-nm film of Ca deposited on glass and laminated to another glass substrate. As moisture penetrates the package it converts the Ca metal to transparent CaOH2 giving a clear indication of the depth to which moisture has entered. Using this method, we have exposed test samples to a variety of temperature and humidity conditions ranging from 45C and 10%RH up to 85C and 85% RH, to ultraviolet radiation and to mechanical stress. We are able to show that edge seal materials are capable of keeping moisture away from sensitive cell materials for the life of a module.

14 SOLAR ENERGY↗

DOE OSTI2017

Code eOMEGA - Decommissioning Costing of Nuclear Facilities Based on the ISDC - 17230

The paper is focused on the presentation of the development process, calculation procedure and main features of the eOMEGA code used for decommissioning costing of nuclear facilities. The methodology for decommissioning cost calculation implemented to the eOMEGA code is fully in line with the international recommendations, best practices and is completely based on the ISDC - The International Structure for Decommissioning Costing (ISDC) of Nuclear Installation. ISDC represents the standard and common platform for presenting the results of the cost estimates for decommissioning projects related to any type of nuclear facility. The main goal of the eOMEGA costing code is to provide the ISDC based flexible, open, modern and user-friendly tool for transparent and reliable decommissioning costing for any type of nuclear facility with any systems, structures and radiological situation at the end of the operational period. Moreover, the eOMEGA decommissioning costing code is intended to be one of the modules of the universal eOMEGA platform which should cover also the other activities within the back-end of nuclear power engineering e.g. decommissioning funding, back end of nuclear fuel cycle, site remediation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Operational Probabilistic Tools for Solar Uncertainty (OPTSUN) (Final Project Report for DOE Solar Forecasting II Project)

Increasing levels of solar PV can challenge system operations and may require novel methods to operate the power system reliably and efficiently. Power system operating plans generally use deterministic forecasts, in which the variable energy resources are represented by the expected value for each interval of the decision horizon. Probabilistic forecasts are relatively new but have the potential to address the shortfalls of deterministic forecasts. However, understanding how best to use such forecasts is still a key gap in industry and was the focus of this project. The project had three workstreams. In a forecasting workstream, improvements were made to baseline probabilistic forecasts using a number of new approaches such as machine learning methods and improved input data. In a design workstream, advanced simulation tools used these forecasts to investigate newly proposed reserve determination methods. Lastly, in a demonstration workstream a scheduling management platform (SMP) was developed to leverage probabilistic forecasts in a modular and customizable manner. In order to study the benefits that could be accrued, the project team collaborated with three utility partners (Duke Energy, Southern Company and Hawaiian Electric) to deliver improved probabilistic forecasts for each region and to model each region in case studies using advanced production cost modeling tools. Different methods to determine operating reserve requirements from probabilistic forecasts were developed, simulated, and tested across each region. The benefits of using these newly proposed methods varied by utility, but, in general, using probabilistic forecasts as well as historical data to set the reserve requirements seems to improve reliability related results, with less risk of reserve or supply shortfalls. The cost implications were not always straightforward; in some cases the new methods could show a reduction in expected operating costs, but often the increase in reserves associated with better risk mitigation using probabilistic forecasts could result in an increase in operating costs in the simulations. The SMP tool was developed to process probabilistic forecasts from their initial receipt through to scheduling decisions. This open-source tool consists of several modules for scenario development, reserve requirements calculation, and visualization. The SMP tool was demonstrated to a wide range of operators and stakeholders at all three utilities and further improved based on their feedback. The tool will be available on www.epri.com/optsun. The proposed probabilistic information-based reserve determination approaches have the potential to be implemented by different regions to ensure an economic and reliable power system operation on power systems integrating increasing levels of variable renewable resources. The innovative yet practical methods developed in this project demonstrated tangible benefits from using probabilistic forecasts beyond just study-based assessments to include three unique balancing areas. The demonstrated benefits across the multiple utility environments, are expected to provide system operators in all regions the confidence required and a platform to adopt the new forecasting and operating methods.

14 SOLAR ENERGY↗

DOE OSTI2013

Efficient and reliable 3D dose quality assurance for IMRT by combining independent dose calculations with measurements

Purpose: Advanced radiotherapy treatments require appropriate quality assurance (QA) to verify 3D dose distributions. Moreover, increase in patient numbers demand efficient QA-methods. In this study, a time efficient method that combines model-based QA and measurement-based QA was developed; i.e., the hybrid-QA. The purpose of this study was to determine the reliability of the model-based QA and to evaluate time efficiency of the hybrid-QA method. Methods: Accuracy of the model-based QA was determined by comparison of COMPASS calculated dose with Monte Carlo calculations for heterogeneous media. In total, 330 intensity modulated radiation therapy (IMRT) treatment plans were evaluated based on the mean gamma index (GI) with criteria of 3%/3mm and classification of PASS (GI {<=} 0.4), EVAL (0.4 < GI > 0.6), and FAIL (GI {>=} 0.6). Agreement between model-based QA and measurement-based QA was determined for 48 treatment plans, and linac stability was verified for 15 months. Finally, time efficiency improvement of the hybrid-QA was quantified for four representative treatment plans. Results: COMPASS calculated dose was in agreement with Monte Carlo dose, with a maximum error of 3.2% in heterogeneous media with high density (2.4 g/cm{sup 3}). Hybrid-QA results for IMRT treatment plans showed an excellent PASS rate of 98% for all cases. Model-based QA was in agreement with measurement-based QA, as shown by a minimal difference in GI of 0.03 {+-} 0.08. Linac stability was high with an average GI of 0.28 {+-} 0.04. The hybrid-QA method resulted in a time efficiency improvement of 15 min per treatment plan QA compared to measurement-based QA. Conclusions: The hybrid-QA method is adequate for efficient and accurate 3D dose verification. It combines time efficiency of model-based QA with reliability of measurement-based QA and is suitable for implementation within any radiotherapy department.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2023

Co-design optimization of combined heat and power-based microgrids

With the emergent need for clean and reliable energy resources, hybrid energy systems, such as the microgrid, are widely adopted in the United States. A microgrid can consist of various distributed energy resources, for instance, combined heat and power (CHP) systems. Here, the CHP module is a distributed cogeneration technology that produces electricity and recaptures heat generated as a by-product. It is an energy-efficient technology converting heat that would otherwise be wasted to valuable thermal energy. For an optimal system configuration, this study develops a novel co-design optimization framework for CHP-based cogeneration microgrids. The framework provides the stakeholder with a method to optimize investments and attain resilient operations. The proposed co-design framework has a mixed integer programming (MIP) model that outputs decisions for both plant designs and operating controls. The microgrid considered in this study contains six components: the CHP, boiler, heat recovery unit, thermal storage system, power storage system, and photovoltaic plant. After solving the MIP model, the optimal design parameters of each component can be found to minimize the total installation cost of all components in the microgrid. Furthermore, the online costs from energy production, operation, maintenance, machine startup, and disruption-induced unsatisfied loads are minimized by solving the optimal control decisions for operations. Case studies based on designing a CHP-based microgrid with empirical data are conducted. Moreover, we consider both nominal and disruptive operational scenarios to validate the performance of the proposed co-design framework in terms of a cost-effective, resilient system.

42 ENGINEERING↗

DOE OSTI2014

SU-E-T-471: Small Field Jaw/MLC Reference Data

Purpose: In recent years the need for small field data of MLCs has increased due to the use of intensity-modulated radiation (IMRT), but moreover the use of stereotactic body radiation (SBRT) has increased, which uses not simply small field sizes, but small jaw and field sizes together. Having reference data for these small fields that is reliable would be invaluable to the physics community. Our study has gathered these values and the data distributions from the Radiological Physics Center's (RPC) site visits between 1990 and the present. Methods: For all measurements, the RPC used a 25 × 25 × 25cm water phantom placed at 100cm SSD. All measurements were made with an Exradin A16 cylindrical ion chamber at an effective depth of 10 cm. A total of 42 Varian machine measurements were used to compose the data for a 6 MV beam and 5 TrueBeam 6 MV flattening filter free (FFF) beams were used for FFF data. Results: Jaw/MLC fields were measured for both 6 MV and 6 MF FFF beams with the jaws and MLCs both at the following field sizes: 6×6, 4×4, 3×3, and 2×2cm. Measurements were normalized to the 10×10 field readings (defined by the jaws and MLC). Spread in the data was minimal and demonstrates a high level of accuracy of acquired data. Conclusion: Small field Jaw/MLC reference data for Varian 6MV and 6 MV FFF beams has been analyzed and presented here, composed of the aggregation of numerous RPC site visits. Obtaining reliable small field data remains difficult, however the RPC has collected high fidelity small field Jaw/MLC data. The data are presented as a reference along with their distributions, in such a way that the physicist can act based upon their own desired agreement with the reference data.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2011

NGNP SITE 2 HAZARDS ASSESSMENT

The Next Generation Nuclear Plant (NGNP) Project initiated at Idaho National Laboratory (INL) by the U.S. Department of Energy pursuant to the 2005 Energy Policy Act, is based on research and development activities supported by the Generation IV Nuclear Energy Systems Initiative. The principal objective of the NGNP Project is to support commercialization of the high temperature gas-cooled reactor (HTGR) technology. The HTGR is a helium-cooled and graphite-moderated reactor that can operate at temperatures much higher than those of conventional light water reactor (LWR) technologies. Accordingly, it can be applied in many industrial applications as a substitute for burning fossil fuels, such as natural gas, to generate process heat in addition to producing electricity, which is the principal application of current LWRs. Nuclear energy in the form of LWRs has been used in the U.S. and internationally principally for the generation of electricity. However, because the HTGR operates at higher temperatures than LWRs, it can be used to displace the use of fossil fuels in many industrial applications. It also provides a carbon emission-free energy supply. For example, the energy needs for the recovery and refining of petroleum, for the petrochemical industry and for production of transportation fuels and feedstocks using coal conversion processes require process heat provided at temperatures approaching 800 C. This temperature range is readily achieved by the HTGR technology. This report summarizes a site assessment authorized by INL under the NGNP Project to determine hazards and potential challenges that site owners and HTGR designers need to be aware of when developing the HTGR design for co-location at industrial facilities, and to evaluate the site for suitability considering certain site characteristics. The objectives of the NGNP site hazard assessments are to do an initial screening of representative sites in order to identify potential challenges and restraints to be addressed in design and licensing processes; assure the HTGR technology can be deployed at variety of sites for a range of applications; evaluate potential sites for potential hazards and describe some of the actions necessary to mitigate impacts of hazards; and, provide key insights that can inform the plant design process. The report presents a summary of the process methodology and the results of an assessment of hazards typical of a class of candidate sites for the potential deployment of HTGR reactor technology. The assessment considered health and safety, and other important siting characteristics to determine the potential impact of identified hazards and potential challenges presented by the location for this technology. A four reactor module nuclear plant (2000 to 2400 MW thermal), that co-generates steam, electricity for general use in the plant, and hot gas for use in a nearby chemical processing facility, to provide the requisite performance and reliability was assumed for the assessment.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

Thermal Optimization of a Silicon Carbide, Half-Bridge Power Module

This project describes the modeling process to design the packaging and heat exchanger for a half-bridge wide-bandgap (WBG) power semiconductor module. The module uses two silicon carbide, metal-oxide-semiconductor field-effect transistor (MOSFET) devices per switch position that are soldered to an aluminum nitride, direct-bond copper (DBC) substrate. A baseplate cooling configuration (e.g., no thermal grease) is used along with a water-ethylene glycol, jet-impingement-style heat exchanger. The heat exchanger was designed to be fabricated using prototyping equipment from the National Renewable Energy Laboratory, complies with automotive standards (for minimal channel sizes, flow rates, and coolant), and considers reliability aspects (i.e., erosion/corrosion). Device-scale computational fluid dynamics (CFD) is used first to design the slot jet impingement cooling configuration and compute the effective heat transfer coefficient (HTC) of the concept. The computed HTCs are then used as boundary conditions for a finite element study to optimize the package geometry (e.g., device layout and baseplate thickness) to minimize thermal resistance and minimize temperature variation between the module's four devices. Finally, a fluid manifold is designed to generate the slot jets and cool the devices. Module-scale CFD predicts a relatively low junction-to-fluid thermal resistance of 16.7 mm2 K/W, a 1.4 degrees C temperature variation between devices, and a total pressure drop of 5,860 Pa (0.85 psi) for the design. The thermal resistance of the module design is about 67% lower than the 2015 BMW i3 power electronics/modules thermal resistance.

DIRECT ENERGY CONVERSION↗

DOE OSTI2021

Machine Learning for Improved Availability of the SNS Klystron High Voltage Converter Modulators

Beam availability has increased at the SNS, however, the targeted availability is greater than 95 %, while the SNS has failed to meet lower targets in the past. The HVCM used to power the linac klystrons have been one source of lost beam time and was chosen to explore using AI/ML techniques to improve reliability. Among the possibilities being explored are automating the tuning of HVCMs and predicting component failures such as capacitor aging, rectifier assemblies containing hundreds of diodes, and insulating oil degradation. The methodology pursued includes data cleaning, de-noising, post-analysis data labeling, and machine learning model development. We explore using Long Short-Term Memory and autoencoders for anomaly detection and prognostication used to schedule maintenance. We evaluate the use of model regularizers and constraints to improve the performance of the model and investigate methods to estimate the uncertainty of the models to provide a robust prediction with statistical interoperability. This paper describes the operational experience and known failures of the HVCMs and the proposed ML methodology and the preliminary results of training the AI/ML algorithms.

Pappas, G. C.↗

DOE OSTI2021

Machine Learning for Improved Availability of the SNS Klystron High Voltage Converter Modulators

Pappas, Chris↗