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DOE OSTI2019

Optimal design of phase change material storage for steam production using annual simulation

A direct steam generation (DSG) solar collector can be an efficient process-heat application compared to electricity generation, and it can significantly reduce dependence on non-renewable energy sources for steam generation. Due to intermittency of the sun, thermal energy storage is required to increase the capacity factor or the yearly utilization of the system. For this study, phase change material (PCM) is used to store the heat from the steam produced in the solar collector. Sodium formate is selected as the PCM material on a cost basis. A detailed off-design analysis is carried to predict the annual performance of the system. Fins are used to enhance the thermal performance of the PCM, and an simplified method is derived to predict the required fin mass. With an increase in the number of fins, the thermal performance of the system increases significantly at design point. Furthermore the fins are expensive, so an annual simulation and techno-economic analysis is carried to calculate the optimal number of fins and other operating parameters.

14 SOLAR ENERGY↗

DOE OSTI2026

Solar Thermal Energy Planner (STEP 1): A New Decision Support Tool for Solar Industrial Process Heat Applications

Solar thermal technologies are a promising technology to supply low-cost thermal energy to industrial processes, but there are often significant barriers to entry to industrial owners considering these technologies for their energy demands. To overcome this barrier and convey economic value to customers, NREL and Sandia National Laboratories developed Solar Thermal Energy Planner (STEP 1), a new web-based decision support tool for solar industrial process heat systems. At SolarPACES 2024, the STEP 1 tool was still under development; progress, methodologies, and a preliminary case study was presented. With the STEP 1 tool launch in May 2025, in this work, the initial version of the full public tool will be presented with demonstrations of its capabilities using a few case studies. First, the user's process heat needs such as location, process media (e.g., steam, air), process temperature, land availability, electricity and fuel costs, among other parameters. STEP 1 features a mapping interface that allows users to draw land and roof boundaries. The process media and temperature inform technology selection criteria modules that determine the appropriate solar thermal collection technologies, as well as congruent heat transfer media (e.g., hot water, oil, salt). Once the solar thermal technology selected, its nominal thermal production for the given site is characterized using NREL's System Advisor Model (SAM). Then, a modified version of NREL's REopt optimal sizing and dispatch optimization tool determines cost-optimal sizing. Within minutes, the user receives the results of the technoeconomics analysis, including the size and performance of the cost-optimal solar-plus-storage system. The cost of the system is compared to business-as-usual (e.g., an existing, standalone natural gas boiler). Users can download key results to store for sensitivity analyses. Examples of flat plate collector, parabolic trough, and molten salt tower applications with and without PV hybridization for different industrial facility types are presented in this work. The STEP 1 tool aims to reduce barriers to the adoption of solar heating solutions stemming from a lack of familiarity and technical background with solar system design options and costs among industry stakeholders.

14 SOLAR ENERGY↗

DOE OSTI2018

Dakota Graphical User Interface

The Dakota GUI is an interactive graphical analysis environment for creating, running, and interpreting Dakota optimization and uncertainty quantification studies. It includes problem (Dakota study) set-up, option specification, simulation interfacing, analysis execution, and results visualization. Through the use of wizards, templates, and views, Dakota GUI helps uses navigate Dakota’s complex capability landscape.

Glickman, Matthew↗

DOE OSTI2022

Resilient El Rito, Microgrif System Laboratory (Village of El Rito) (Final CTAP Report)

Sandia provided technical assistance to Kit Carson Electric Cooperative (KCEC) to assess the technical merits of a proposed community resilience microgrid project in the Village of El Rito, New Mexico (NM). The project includes a proposed community resilience microgrid in the Village of El Rito, NM, around the campus of Northern New Mexico College (NNMC). A conceptual microgrid analysis plan was performed, considering a campus and community-wide approach. The analysis results provided conceptual microgrid configurations, optimized according to the performance metrics defined. The campus microgrid was studied independently and many conceptual microgrid solutions were provided that met the performance requirements. Considering the existing 1.5 MW PV system on campus far exceeds the simulated campus load peak and energy demand, a small battery installation was deemed sufficient to support the campus microgrid goals. Following the analysis and consultation, it was determined that the core Resilient El Rito team will need to further investigate the results for additional economic and environmental considerations to continue toward the best approach for their goals and needs.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Autonomous Flow Electrochemistry for Accelerated Catalyst Discovery

Our objective is to develop an Autonomous Chemical Experimentation (ACE) platform that accelerates discovery of new catalytic transformations and other energy-relevant chemical reactions and processes. We intentionally designed ACE to be highly modular, both with respect to its rapid deployment to different chemistries and experimental workflows as well as incorporation of a wide range of different AI algorithms. In addition to the development of the core software architecture, initial efforts were made to incorporate Large Language Models to provide human-interpretable reasoning of the optimizer’s actions, and to develop a user-friendly graphical interface for experimental researchers. ACE was demonstrated using a flow electrocatalysis platform containing an inline FTIR spectrometer for real-time analysis and quantification of the reaction outcome. Human-in-the-loop experiments were performed in which a human researcher conducted an experiment using electrode potentials suggested by ACE, then fed the spectral data back to ACE for decision making. After confirming the successful function of the optimizer, efforts were next directed to automation of the hardware and performed full autonomy tests using three reactions: catalytic oxidation of formate, catalytic oxidation of cyclohexanol, and oxidation of hydroquinone. These studies confirm that ACE can close the loop between reaction execution, analysis, and optimization. They also reveal that more improved product detection methods will be essential for ACE to make well-informed decisions for reactions with low conversions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Techno-Economic Analysis of Product Diversification Options for Sustainability of the Monticello and Prairie Island Nuclear Power Plants

The objective of this work was to perform techno-economic analysis (TEA) of hybrid options that could be integrated with light water reactor (LWR) nuclear power plants (NPPs) in order to improve the viability and sustainability of existing LWRs through product diversification by utilizing nuclear energy not only to produce grid electricity but to also produce carbon free products such as hydrogen, ammonia or synthetic fuels. Much of the analysis herein could be generally applied to any LWR (high temperature steam electrolysis- HTSE design), but hydrogen demand and the optimization of the HTSE was completed with specific collaboration and data from Xcel Energy’s Prairie Island and Monticello nuclear generating stations and the surrounding market and logistics potential in the greater Minneapolis region. Xcel Energy has set aggressive goals with regards to decarbonization, including an 80% reduction in CO 2 emissions from 2005 levels, by 2030 and 100% carbon free by 2050. Other TEAs regarding hydrogen production with nuclear energy have been completed in collaboration with other utility companies previously. Besides being the first TEA in this regard specific to Xcel Energy and the surrounding markets and logistics, this TEA adds to the previously completed TEAs by providing the most up to date and state of the art analysis and optimization of the hydrogen production plant integrated with nuclear power (NPP-HTSE).

08 HYDROGEN↗

DOE OSTI2022

A combined experimental and numerical approach that eliminates the non-uniqueness associated with the Johnson-Cook parameters obtained using inverse methods

Abstract Johnson-Cook constitutive model is a commonly used material model for machining simulations. The model includes five parameters that capture the initial yield stress, strain-hardening, strain-rate hardening, and thermal softening behavior of the material. These parameters are difficult to determine using experiments since the conditions observed during machining (such as high strain-rates of the order of $$10^5$$ 10 5 /sec - $$10^6$$ 10 6 /sec) are challenging to recreate in the laboratory. To address this problem, several researchers have recently proposed inverse approaches where a combination of experiments and analytical models are used to predict the Johnson-Cook parameters. The errors between the measured cutting forces, chip thicknesses and temperatures and those predicted by analytical models are minimized and the parameters are determined. In this work, it is shown that only two of the five Johnson-Cook parameters can be determined uniquely using inverse approaches. Two different algorithms, namely, Adaptive Memory Programming for Global Optimization (AMPGO) and Particle Swarm Optimization (PSO), are used for this purpose. The extended Oxley’s model is used as the analytical tool for optimization. For determining a parameter’s value, a large range for each parameter is provided as an input to the algorithms. The algorithms converge to several different sets of values for the five Johnson-Cook parameters when all the five parameters are considered as unknown in the optimization algorithm. All of these sets, however, yield the same chip shape and cutting forces in FEM simulations. Further analyses show that only the strain-rate and thermal softening parameters can be determined uniquely and the three parameters present in the strain-hardening term of the Johnson-Cook model cannot be determined uniquely using the inverse method. A combined experimental and numerical approach is proposed to eliminate this determine all parameters uniquely.

42 ENGINEERING↗

DOE OSTI2025

srlife : a software tool for estimating the life of high temperature concentrating solar receivers. Part I – metallic receivers

Here, this paper introduces srlife, a tool for estimating the structural service life of concentrating solar power (CSP) receivers operating at high temperatures. Supporting both metallic and ceramic receiver designs, srlife is available as open-source software at https://github.com/applied-material-modeling/srlife and can be installed via the PyPi package manager (https://pypi.org). Given basic receiver geometry and incident heat flux, the tool performs thermohydraulic and structural analysis and estimates the life of a receiver. Designed for easy integration into a software stack, including solar field and levelized cost analysis, the tool can be utilized for optimizing receiver designs to meet service life and economic targets. This paper is Part I in a two-part series. Part I discusses the analysis process used to estimate the life of metallic receivers, along with a description of the required input data. Additionally, several heuristics applied within srlife can reduce analysis time significantly while maintaining accurate life estimations for metallic receivers when compared to full analyses. Several examples demonstrating the utility of srlife in receiver design are also discussed. Part II focuses on the life estimation of ceramic receivers, using time-dependent reliability analysis and various ceramic failure models implemented in srlife.

Creep-fatigue analysis↗

DOE OSTI2015

A generalized method for high throughput in-situ experiment data analysis: An example of battery materials exploration

A generalized method is introduced to extract critical information from series of ranked correlated data. The method is generally applicable to all types of spectra evolving as a function of any arbitrary parameter. This approach is based on correlation functions and statistical scedasticity formalism. Numerous challenges in analyzing high throughput experimental data can be tackled using the herein proposed method. We applied this method to understand the reactivity pathway and formation mechanism of a Li-ion battery cathode material during high temperature synthesis using in-situ highenergy X-ray diffraction. We demonstrate that Pearson's correlation function can easily unravel all major phase transition and, more importantly, the minor structural changes which cannot be revealed by conventionally inspecting the series of diffraction patterns. Furthermore, a two-dimensional (2D) reactivity pattern calculated as the scedasticity along all measured reciprocal space of all successive diffraction pattern pairs unveils clearly the structural evolution path and the active areas of interest during the synthesis. The methods described here can be readily used for on-the-fly data analysis during various in-situ operando experiments in order to quickly evaluate and optimize experimental conditions, as well as for post data analysis and large data mining where considerable amount of data hinders the feasibility of the investigation through point-by-point inspection.

25 ENERGY STORAGE↗

DOE OSTI2018

Field evaluation of performance of HVAC optimization system in commercial buildings

Smart new building technologies that offer continuous dynamic optimization of Heating, Ventilation, and Air Conditioning (HVAC) control hold promise to advance building operations for efficiency and grid response. These technologies use data from the control system to determine the analytically optimal setpoints, and then write back the optimal setpoints into the control system to minimize system energy consumption or costs. There are limited studies documenting field validations of these technologies. This paper presents the results from a long-term field evaluation of a model-predictive HVAC optimization system that installed in four commercial buildings. Energy savings analysis was conducted based on pre/post submetered energy use. Across the cohort of evaluation sites, HVAC savings following the implementation of the optimization system were mixed, ranging from 0–9%. Analysis of site operational data showed that occupant comfort was neither positively nor negatively impacted. Key technology adoption considerations and recommendations are summarized in the paper. The technology performs best when HVAC systems are in good working condition, and can be exercised to achieve the full range of its optimized setpoints–however it may not provide extensive additional savings over cases where best practice sequences of operation and reset strategies are already comprehensively implemented.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Examination of Hybrid Metal Coatings for Mitigation of Fission Product Release and Corrosion Protection of LWR SiC/SiC

There is a need to increase the safety margins of current and future light water reactors (LWRs) due to the unfortunate events at Fukushima Daiichi Nuclear Plant. Safety is crucial to restore public confidence in nuclear energy, acknowledged as an economical, high-density energy solution to climate change. The development of accident-tolerant fuel (ATF) concepts is crucial to this endeavor. The objective of ATF is to delay the consequences of accident progression, being inset in high temperature steam and maintaining high thermomechanical strength for radionuclide retention. The use of advanced SiCf-SiC composite as a substitute for zircaloy-based cladding is being considered. However, at normal operations, SiC is vulnerable to the reactor coolant and may corrode at an unacceptable rate. As a ceramic-matrix composite material, it is likely to undergo microcracking operation, which may compromise the ability to contain gaseous fission products. A proposed solution to both issues is the application of mitigation coatings for use in normal operations. At Oak Ridge National Laboratory (ORNL), three coating technologies have been investigated with industry collaborators and vendors. These are electrochemical deposition, cathodic arc physical vapor deposition (PVD hereafter) and vacuum plasma spray (VPS). The objective of this document is to summarize these processing technologies, the resultant as-processed microstructures and properties of the coatings. In all processes, substrate constraint resulted in substantial tensile stresses within the coating layer. Each technology must mitigate this tensile stress. Electrochemical coatings use chromium as the coolant facing material, and are deposited on a nickel or carbon “bond coat”. This is economical but suffers microcracking in the chromium layer. PVD-based coatings use chromium and titanium in both metallic form and nitrides, and can be deposited defense-in-depth as multilayers. This vapor method eliminated tensile stress during processing and coatings were up to ~30 μm thick without microcracking. VPS produced coatings based on Zircaloy-2, which has a proven reactor-compatibility. The tensile stresses appearred to be partially mitigated by annealing. Analysis showed that VPS coatings required further optimizations to prevent adverse reactions with the substrate and need a minimum thickness of ~50 μm. In addition, development of coatings are constrained by neutronic depletion analysis, which clearly indicated enrichment as an issue if the coating is too thick. Based on the present work, the cathodic arc PVD technology was considered ready for the extensive testing and evaluation on cladding materials due to their ability to mitigate the excessive tensile stresses and the reasonable coating quality achieved. The VPS Zircaloy-2 coating technology required additional development toward mitigation of issues related to the substrate reaction and porosity. In the future, PVD and VPS will have be scaled upon successful development and demonstration. Electrochemical coatings, which are proven scalability, currently require development to mitigate issues related to the tensile stress after deposition.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

DARPA TRADES Annual Report.

During calendar year 2017, Sandia National Laboratories (SNL) made strides towards developing an open portable design platform rich in highperformance computing (HPC) enabled modeling, analysis and synthesis tools. The main focus was to lay the foundations of the core interfaces that will enable plug-n-play insertion of synthesis optimization technologies in the areas of modeling, analysis and synthesis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Enhanced Uranium Ore Concentrate Analysis by Handheld Raman Sensor: FY15 Status Report

High-purity uranium ore concentrates (UOC) represent a potential proliferation concern. A cost-effective, “point and shoot” in-field analysis capability to identify ore types, phases of materials present, and impurities, as well as estimate the overall purity would be prudent. Handheld, Raman-based sensor systems are capable of identifying chemical properties of liquid and solid materials. While handheld Raman systems have been extensively applied to many other applications, they have not been broadly studied for application to UOC, nor have they been optimized for this class of chemical compounds. PNNL was tasked in Fiscal Year 2015 by the Office of International Safeguards (NA-241) to explore the use of Raman for UOC analysis and characterization. This report summarizes the activities in FY15 related to this project. The following tasks were included: creation of an expanded library of Raman spectra of a UOC sample set, creation of optimal chemometric analysis methods to classify UOC samples by their type and level of impurities, and exploration of the various Raman wavelengths to identify the ideal instrument settings for UOC sample interrogation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Predictors of Individual Tumor Local Control After Stereotactic Radiosurgery for Non-Small Cell Lung Cancer Brain Metastases

Purpose: To evaluate local control rates and predictors of individual tumor local control for brain metastases from non-small cell lung cancer (NSCLC) treated with stereotactic radiosurgery (SRS). Methods and Materials: Between June 1998 and May 2011, 401 brain metastases in 228 patients were treated with Gamma Knife single-fraction SRS. Local failure was defined as an increase in lesion size after SRS. Local control was estimated using the Kaplan-Meier method. The Cox proportional hazards model was used for univariate and multivariate analysis. Receiver operating characteristic analysis was used to identify an optimal cutpoint for conformality index relative to local control. A P value <.05 was considered statistically significant. Results: Median age was 60 years (range, 27-84 years). There were 66 cerebellar metastases (16%) and 335 supratentorial metastases (84%). The median prescription dose was 20 Gy (range, 14-24 Gy). Median overall survival from time of SRS was 12.1 months. The estimated local control at 12 months was 74%. On multivariate analysis, cerebellar location (hazard ratio [HR] 1.94, P=.009), larger tumor volume (HR 1.09, P<.001), and lower conformality (HR 0.700, P=.044) were significant independent predictors of local failure. Conformality index cutpoints of 1.4-1.9 were predictive of local control, whereas a cutpoint of 1.75 was the most predictive (P=.001). The adjusted Kaplan-Meier 1-year local control for conformality index ≥1.75 was 84% versus 69% for conformality index <1.75, controlling for tumor volume and location. The 1-year adjusted local control for cerebellar lesions was 60%, compared with 77% for supratentorial lesions, controlling for tumor volume and conformality index. Conclusions: Cerebellar tumor location, lower conformality index, and larger tumor volume were significant independent predictors of local failure after SRS for brain metastases from NSCLC. These results warrant further investigation in a prospective setting.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2024

Complete Demonstration of a Prototype Version of FORCE User Interface and Conduct Analyst Survey Collecting Feedback on Interface Features and Usability

In 2024 the US Department of Energy (DOE) Office of Nuclear Energy (NE) Integrated Energy System (IES) program continued to develop the Framework for Optimization of Resources and Economics (FORCE) analysis ecosystem into a more traditional toolset with simplified software installation, automated workflows, and interactive results visualization. The DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Workbench continued to be leveraged for user input, application workflow and runtime environment, and interactive results visualization capabilities. This report documents the demonstration of a FORCE User Interface (UI) prototype and the results of a survey of analysts’ using the Holistic Energy Resource Optimization Network (HERON) tool in FORCE with the prototype UI.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Optimization and Parallelization of the Thermal-Hydraulic Sub-channel Code CTF for High-Fidelity Multi-physics Applications

This paper describes major improvements to the computational infrastructure of the CTF sub-channel code so that full-core sub-channel-resolved simulations can now be performed in much shorter run-times, either in stand-alone mode or as part of coupled-code multi-physics calculations. These improvements support the goals of the Department Of Energy (DOE) Consortium for Advanced Simulations of Light Water (CASL) Energy Innovation Hub to develop high fidelity multi-physics simulation tools for nuclear energy design and analysis. A set of serial code optimizations--including fixing computational inefficiencies, optimizing the numerical approach, and making smarter data storage choices--are first described and shown to reduce both execution time and memory usage by about a factor of ten. Next, a Single Program Multiple Data (SPMD) parallelization strategy targeting distributed memory Multiple Instruction Multiple Data (MIMD) platforms and utilizing domain-decomposition is presented. In this approach, data communication between processors is accomplished by inserting standard MPI calls at strategic points in the code. The domain decomposition approach implemented assigns one MPI process to each fuel assembly, with each domain being represented by its own CTF input file. The creation of CTF input files, both for serial and parallel runs, is also fully automated through use of a pre-processor utility that takes a greatly reduced set of user input over the traditional CTF input file. To run CTF in parallel, two additional libraries are currently needed; MPI, for inter-processor message passing, and the Parallel Extensible Toolkit for Scientific Computation (PETSc), which is leveraged to solve the global pressure matrix in parallel. Results presented include a set of testing and verification calculations and performance tests assessing parallel scaling characteristics up to a full core, sub-channel-resolved model of Watts Bar Unit 1 under hot full-power conditions (193 17x17 assemblies, ~56,000 pins, ~59,000 sub-channels, ~2.8 million thermal-hydraulic (TH) control volumes). Results demonstrate that CTF can now perform full core analysis (not previously possible due to excessively long runtimes and memory requirements) on the order of 20 minutes. This new capability is not only useful to standalone CTF users, but is also being leveraged in support of coupled code multi-physics calculations being done in the CASL program.

COBRA-TF↗

DOE OSTI2021

KKT Preconditioners for PDE-Constrained Optimization with the Helmholtz Equation

This paper considers preconditioners for the linear systems that arise from optimal control and inverse problems involving the Helmholtz equation. Specifically, we explore an all-at-once approach. The main contribution centers on the analysis of two block preconditioners. Variations of these preconditioners have been proposed and analyzed in prior works for optimal control problems where the underlying partial differential equation is a Laplace-like operator. In this paper, we extend some of the prior convergence results to Helmholtz-based optimization applications. Our analysis examines situations where control variables and observations are restricted to subregions of the computational domain. We prove that solver convergence rates do not deteriorate as the mesh is refined or as the wavenumber increases. More specifically, for one of the preconditioners we prove accelerated convergence as the wavenumber increases. Additionally, in situations where the control and observation subregions are disjoint, we observe that solver convergence rates have a weak dependence on the regularization parameter. We give a partial analysis of this behavior. We illustrate the performance of the preconditioners on control problems motivated by acoustic testing.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Variational Quantum Algorithms for Semidefinite Programming

A semidefinite program (SDP) is a particular kind of convex optimization problem with applications in operations research, combinatorial optimization, quantum information science, and beyond. In this work, we propose variational quantum algorithms for approximately solving SDPs. For one class of SDPs, we provide a rigorous analysis of their convergence to approximate locally optimal solutions, under the assumption that they are weakly constrained (i.e., N " M, where N is the dimension of the input matrices and M is the number of constraints). We also provide algorithms for a more general class of SDPs that requires fewer assumptions. Finally, we numerically simulate our quantum algorithms for applications such as MaxCut, and the results of these simulations provide evidence that convergence still occurs in noisy settings.

97 MATHEMATICS AND COMPUTING↗