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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Creating a Simulation Platform for Research and Development of Advanced Control Methods

Advanced nuclear reactors are essential to meet the changing energy requirements throughout both the United States and the rest of world. In addition to other features, they are designed to enable deployment in remote locations and operate in a fully (or near-fully) autonomous manner, which will require a new control paradigm. To realize autonomously operating reactors, the U.S. Department of Energy’s Nuclear Energy Enabling Technologies Advanced Sensors and Instrumentation (NEET ASI) program conducts research and development into the enabling technologies and methods needed, including digital twins, machine learning, and risk modeling, in addition to various types of control methods. These technologies and methods are the key foundations needed to achieve fully autonomous systems. To develop and evaluate the technologies and methods necessary for achieving autonomous operations, it is critical to identify a software tool capable of integrating all the required elements. In surveying the available solutions, no software platforms were identified that could accomplish what was needed without introducing drawbacks. This challenge was the motivation for the current effort: to develop a software platform that can seamlessly integrate autonomouscontrol-enabling technologies and methods, allowing for accelerated research and development and transfer of ideas. The resulting platform, known as the Control and Optimization Modular Modeling Application for Nuclear Deployment (COMMAND), is Python-based, and leverages open-source tools to provide flexibility and facilitate building upon prior research. It is designed to enable advanced reactor developers to deploy and test advanced control technologies and methods coupled with their own models, solutions, and hardware. Given the substantial undertaking of developing such a platform, the current effort focused on laying down scalable, flexible software foundations and infrastructure, then demonstrating the platform via a use case. These foundations included developing generic modules, which contain the base variable and system blocks (the information and functional building blocks, respectively, that can be used to design a simulation) and the data handling and storage blocks needed to exchange information between the various blocks; as well as enablingtechnology-specific modules. This platform was evaluated via a use case, which was to simulate and control a process for the Microreactor Automated Control System (MACS) test bed. While MACS is not currently directly coupled to any specific microreactor physics, it was initially developed in concert with the Microreactor Applications Research Validation and Evaluation (MARVEL) microreactor, and so the MARVEL physics are used here. As part of this use case, several enabling-technology-specific blocks within COMMAND were integrated, including a proportional integral derivative (PID) control block, a Reactor Excursion and Leak Analysis Program (RELAP5-3D) block, and an anomaly detection block. The COMMAND software platform was successfully demonstrated to achieve the scalability and flexibility objectives of this effort and will be leveraged by the program’s research efforts to advance state of the art control methodologies towards autonomous operations of advanced reactors. As new use cases are created and implemented, it is anticipated that COMMAND will continue to grow and evolve to meet new requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2002

Turbopump Performance Improved by Evolutionary Algorithms

The development of design optimization technology for turbomachinery has been initiated using the multiobjective evolutionary algorithm under NASA's Intelligent Synthesis Environment and Revolutionary Aeropropulsion Concepts programs. As an alternative to the traditional gradient-based methods, evolutionary algorithms (EA's) are emergent design-optimization algorithms modeled after the mechanisms found in natural evolution. EA's search from multiple points, instead of moving from a single point. In addition, they require no derivatives or gradients of the objective function, leading to robustness and simplicity in coupling any evaluation codes. Parallel efficiency also becomes very high by using a simple master-slave concept for function evaluations, since such evaluations often consume the most CPU time, such as computational fluid dynamics. Application of EA's to multiobjective design problems is also straightforward because EA's maintain a population of design candidates in parallel. Because of these advantages, EA's are a unique and attractive approach to real-world design optimization problems.

Oyama, Akira↗
DOE OSTI2025

Landscaper v1

Understanding the inner workings of machine learning models through their loss landscapes offers crucial insights into model properties, optimization dynamics, and generalizability. However, accessing these insights has traditionally required specialized mathematical expertise, limiting broader adoption. Landscaper is an open-source Python package designed to bridge this gap. Landscaper seamlessly integrates a suite of multi-dimensional loss landscape analyses with cutting-edge topological data analysis (TDA) methods. This powerful combination makes both fundamental loss landscape analysis and advanced TDA techniques accessible to the broader scientific ML community, without requiring deep pre-existing mathematical knowledge. Landscaper offers three key functionalities: * Construction: Builds detailed loss landscape representations through versatile low and high-dimensional sampling techniques. * Quantification: Applies advanced metrics, including a novel topological data analysis (TDA) based smoothness metric, enabling new perspectives on model behavior. * Visualization: Offers intuitive tools to visualize and interpret loss landscapes, providing actionable insights beyond traditional performance metrics.

Weber, Gunther [Lawrence Berkeley National Laborat↗
DOE OSTI2020

Model-Free Primal-Dual Methods for Network Optimization with Application to Real-Time Optimal Power Flow

This paper examines the problem of real-time optimization of networked systems and develops online algorithms that steer the system towards the optimal trajectory without explicit knowledge of the system model. The problem is modeled as a dynamic optimization problem with time-varying performance objectives and engineering constraints. The design of the algorithms leverages the online zero-order primal-dual projected-gradient method. In particular, the primal step that involves the gradient of the objective function (and hence requires a networked systems model) is replaced by its zero-order approximation with two function evaluations using a deterministic perturbation signal. The evaluations are performed using the measurements of the system output, hence giving rise to a feedback interconnection, with the optimization algorithm serving as a feedback controller. The paper provides some insights on the stability and tracking properties of this interconnection. Finally, the paper applies this methodology to a real-time optimal power flow problem in power systems, and shows its efficacy on the IEEE 37-node distribution test feeder for reference power tracking and voltage regulation.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2021

Genome-Scale Metabolic Model of Caldicellulosiruptor bescii Reveals Optimal Metabolic Engineering Strategies for Bio-based Chemical Production

The extremely thermophilic cellulolytic bacterium, Caldicellulosiruptor bescii , degrades plant biomass at high temperatures without any pretreatments and can serve as a strategic platform for industrial applications. The metabolic engineering of C. bescii , however, faces potential bottlenecks in bio-based chemical productions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A toolkit for plant lipid engineering: surveying the efficacies of lipogenic factors for accumulating specialty lipids

Plants produce energy-dense lipids from carbohydrates using energy acquired via photosynthesis, making plant oils an economically and sustainably attractive feedstock for conversion to biofuels and value-added bioproducts. A growing number of strategies have been developed and optimized in model plants, oilseed crops and high-biomass crops to enhance the accumulation of storage lipids (mostly triacylglycerols, TAGs) for bioenergy applications and to produce specialty lipids with increased uses and value for chemical feedstock and nutritional applications. Most successful metabolic engineering strategies involve heterologous expression of lipogenic factors that outperform those from other sources or exhibit specialized functionality. In this review, we summarize recent progress in engineering the accumulation of triacylglycerols containing - specialized fatty acids in various plant species and tissues. We also provide an inventory of specific lipogenic factors derived from a wide variety of organisms, along with their reported efficacy in supporting the accumulation of desired lipids. A review of previously obtained results serves as a foundation to guide future efforts to optimize combinations of factors to achieve further enhancements to the production and accumulation of desired lipids in a variety of plant tissues and species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere (Final Technical Report)

The Accelerating Low-Income Financing and Transactions (LIFT) for Solar Access Everywhere project’s goal was to expand Low-to-Moderate Income (LMI) solar access for homeowners and renters. The LIFT project researched and gathered data on 453 LMI community solar project across the country. Following three years of research, the project delivered three groundbreaking research papers in June 2022, focused on 1) customer experience, 2) the growth of community solar programs, and 3) project-level financial best practices for serving LMI communities. These were followed by a user-friendly web-based Toolkit allowing users to interact with project data and key findings in November 2022. The customer experience research examined community solar subscribers’ primary motivations to join and remain satisfied with projects. Our research identified 453 projects across the country that dedicated some portion of the system capacity to LMI households. Seventeen of these projects participated in the LIFT customer experience research, allowing the project team to survey their customers and gain insight into how LMI subscribers feel about community solar and the programs that serve them. Subscribers in our sample indicated that the most critical issue that motivated them to participate in their program, however, was not savings but helping the environment. This was true for both LMI and non-LMI subscribers. Helping the environment was also the most important issue for LMI subscribers to measure how well their program was working for them. LIFT also explored how rapidly community solar has grown since its inception in 2006, publishing results in the Growth of U.S. Community Solar Serving LMI Households report. The results showed that community solar projects serving LMI households are one of the fastest growing segments of the solar industry. The report identifies and recommends ways developers should overcome real or perceived risks to LMI customer acquisition and subscriber management. Through the analysis of community solar project finance research, LIFT showed that most community solar projects serving LMI households are financed in the same ways mainstream community solar projects are financed. The value stacks and financial returns are no different, although LMI inclusion and participation rate varied across programs in our sample, ranging from between 10% and 100%. Based on the findings from the LIFT research, the team built a web-based user-friendly Toolkit, consisting of case studies, project finance best practices, and several tools built around the national dataset of 453 community solar projects that serve LMI households. These allow users to engage with the dataset in multiple ways; to explore the landscape of LMI community solar in the U.S., and to design community solar projects to optimize LMI inclusion, equity, and savings levels. The Toolkit also includes a library of LIFT-generated and LIFT-curated resources for users to learn more about how to best serve LMI communities through community solar. LIFT officially published the Toolkit on October 31, 2022, followed by a launch event (public webinar) on November 17, 2022. The core LIFT partners continue to engage in outreach and dissemination efforts to promote the LIFT Toolkit and research publications. Our driving motivation is to continue enabling solar developers to leverage the findings of this three-year research effort. By implication, the LIFT Toolkit is designed for use by utilities, energy service providers, and financiers or investors as a learning and decision-making tool to rapidly scale project models that optimize LMI inclusion and maximize real household savings.

14 SOLAR ENERGY↗
DOE OSTI2024

Contrastive Machine Learning with Gamma Spectroscopy Data Augmentations for Detecting Shielded Radiological Material Transfers

Data analysis techniques can be powerful tools for rapidly analyzing data and extracting information that can be used in a latent space for categorizing observations between classes of data. Machine learning models that exploit learned data relationships can address a variety of nuclear nonproliferation challenges like the detection and tracking of shielded radiological material transfers. The high resource cost of manually labeling radiation spectra is a hindrance to the rapid analysis of data collected from persistent monitoring and to the adoption of supervised machine learning methods that require large volumes of curated training data. Instead, contrastive self-supervised learning on unlabeled spectra can enhance models that are built on limited labeled radiation datasets. This work demonstrates that contrastive machine learning is an effective technique for leveraging unlabeled data in detecting and characterizing nuclear material transfers demonstrated on radiation measurements collected at an Oak Ridge National Laboratory testbed, where sodium iodide detectors measure gamma radiation emitted by material transfers between the High Flux Isotope Reactor and the Radiochemical Engineering Development Center. Label-invariant data augmentations tailored for gamma radiation detection physics are used on unlabeled spectra to contrastively train an encoder, learning a complex, embedded state space with self-supervision. A linear classifier is then trained on a limited set of labeled data to distinguish transfer spectra between byproducts and tracked nuclear material using representations from the contrastively trained encoder. The optimized hyperparameter model achieves a balanced accuracy score of 80.30%. Any given model—that is, a trained encoder and classifier—shows preferential treatment for specific subclasses of transfer types. Regardless of the classifier complexity, a supervised classifier using contrastively trained representations achieves higher accuracy than using spectra when trained and tested on limited labeled data.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Overview of the Tolerance Limit Calculations with Application to TSURFER

To establish confidence in the results of computerized physics models, a key regulatory requirement is to develop a scientifically defendable process. The methods employed for confidence, characterization, and consolidation, or C3, are statistically involved and are often accessible only to avid statisticians. This manuscript serves as a pedagogical presentation of the C3 process to all stakeholders—including researchers, industrial practitioners, and regulators—to impart an intuitive understanding of the key concepts and mathematical methods entailed by C3. The primary focus is on calculation of tolerance limits, which is the overall goal of the C3 process. Tolerance limits encode the confidence in the calculation results as communicated to the regulator. Understanding the C3 process is especially critical today, as the nuclear industry is considering more innovative ways to assess new technologies, including new reactor and fuel concepts, via an integrated approach that optimally combines modeling and simulation and minimal targeted validation experiments. This manuscript employs intuitive, analytical, numerical, and visual representations to explain how tolerance limits may be calculated for a wide range of configurations, and it also describes how their values may be interpreted. Various verification tests have been developed to test the calculated tolerance limits and to help delineate their values. The manuscript demonstrates the calculation of tolerance limits for TSURFER, a computer code developed by the Oak Ridge National Laboratory for criticality safety applications. The goal is to evaluate the tolerance limit for TSURFER-determined criticality biases to support the determination of upper, subcritical limits for regulatory purposes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2006

Strict Constraint Feasibility in Analysis and Design of Uncertain Systems

This paper proposes a methodology for the analysis and design optimization of models subject to parametric uncertainty, where hard inequality constraints are present. Hard constraints are those that must be satisfied for all parameter realizations prescribed by the uncertainty model. Emphasis is given to uncertainty models prescribed by norm-bounded perturbations from a nominal parameter value, i.e., hyper-spheres, and by sets of independently bounded uncertain variables, i.e., hyper-rectangles. These models make it possible to consider sets of parameters having comparable as well as dissimilar levels of uncertainty. Two alternative formulations for hyper-rectangular sets are proposed, one based on a transformation of variables and another based on an infinity norm approach. The suite of tools developed enable us to determine if the satisfaction of hard constraints is feasible by identifying critical combinations of uncertain parameters. Since this practice is performed without sampling or partitioning the parameter space, the resulting assessments of robustness are analytically verifiable. Strategies that enable the comparison of the robustness of competing design alternatives, the approximation of the robust design space, and the systematic search for designs with improved robustness characteristics are also proposed. Since the problem formulation is generic and the solution methods only require standard optimization algorithms for their implementation, the tools developed are applicable to a broad range of problems in several disciplines.

Crespo, Luis G.↗
DOE OSTI2020

Enumeration as a Tool for Structure Solution: A Materials Genomic Approach to Solving the Cation-Ordered Structure of Na 3 V 2 (PO 4 ) 2 F 3

While powder diffraction methods are routinely utilized to optimize structural models for compounds whose crystal structures are known, the determination of unknown structures is far more challenging. When the unknown structure is large, structure solution can become a virtually intractable problem using standard structure solution methodologies, especially when the space group cannot be unambiguously resolved. One such system is the promising Na-ion battery cathode material Na 3 V 2 (PO 4 ) 2 F 3 whose high temperature and room temperature structures were previously solved, but whose more complex low-temperature structure could not be determined. Here, a novel materials genomic approach is demonstrated for the solution of the unknown 100 K structure of Na 3 V 2 (PO 4 ) 2 F 3 in which enumeration methods are first used to generate a large number (~3,000) of trial structures based on plausible orderings of Na ions and then automated Rietveld refinements are carried out to optimize each of these trial structures. Based on both the analysis of the ensemble of optimized trial structures and the density functional theory energy minimization of selected trial structures, the 100 K structure of Na 3 V 2 (PO 4 ) 2 F 3 is best described as belonging to the space group A2 1 am with unit cell dimensions of a = 9.01928(4), b = 27.1379(1), c = 10.73307(5). The 100 K unit cell has a large volume of 2627.07(2) Å 3 with Z = 12 and 33 independent crystallographic sites (9 Na, 3 V, 3 P, 12 O, and 6 F) that is 3x and 6x larger than the room- and high-temperature polymorphs of this phase, respectively. Finally, the novel methods described here will be generally applicable for the solution of the complex cation-ordered structures that commonly occur for battery materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A Review: Indirect Optimal Control of Wave Energy Converters

Wave energy conversion has been the subject of interest in the past several years. While there are several concepts for converting wave power into electric power, the cost of the electric power harvested from ocean waves remains high. One of the main challenges, though it receives less attention, is the control of the wave energy converter (WEC). This paper presents a treatment for the WEC control problem within the context of optimal control theory. The result is systematic development for an explicit expression for a control that maximizes the harvested energy while meeting operational constraints such as the maximum device stroke and the maximum control force. The control presented here can also be adjusted to meet device design constraints such as a limitation on the amount of reactive power available from the power take-off (PTO) unit; this feature enables a control co-design for the PTO unit. Numerical simulations are presented in this paper for demonstration.

control design↗
DOE OSTI2021

Tri-Level Scheduling Model Considering Residential Demand Flexibility of Aggregated HVACs and EVs Under Distribution LMP

Residential loads, especially heating, ventilation and air conditioners (HVACs) and electric vehicles (EVs), have great potentials to provide demand flexibility which is an attribute of grid-interactive efficient buildings (GEB). Under this new paradigm, first, EV and HVAC aggregator models are developed in this paper to represent the fleet of GEBs, in which the aggregated parameters are obtained based on a new approach of data generation and least squares parameter estimation (DG-LSPE), which can deal with heterogeneous HVACs. Then, a tri-level bidding and dispatching framework is established based on competitive distribution operation with distribution locational marginal price (DLMP). Furthermore, the first two levels form a bilevel model to optimize the aggregators’ payment and to represent the interdependency between load aggregators and the distribution system operator (DSO) using DLMP, and the third level is to dispatch the optimal load aggregation to all residents by the proposed priority list-based demand dispatching algorithm. Finally, case studies on a modified IEEE 33-Bus system illustrate three main technical reasons of payment reduction due to demand flexibility: load shift, DLMP step changes, and power losses. They can be used as general guidelines for better decision-making for future planning and operation of demand response programs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Optimal Design of Food Packaging Considering Waste Management Technologies to Achieve Circular Economy

Plastic packaging plays a fundamental role in the food industry, avoiding food waste and facilitating food access. The increasing plastic production and the lack of appropriate plastic waste management technologies represent a threat to the environmental and human welfare. Therefore, there is an urgent need to identify sustainable packaging solutions. Circular economy (CE) promotes reducing waste and increasing recycling practices to achieve sustainability. In this work, we propose a CE framework based on multi-objective optimization, considering both economic and environmental impacts, to identify optimal packaging designs and waste management technologies. Using mixed-integer linear programming (MILP), techno-economic analysis (TEA), and life cycle assessment (LCA), this work aims to build the first steps in packaging design, informing about the best packaging alternatives and the optimal technology or technologies to process packaging waste. For the economic analysis, we consider the minimum increase in price (MIP) when adding recycling to the cost of each packaging solution, while for the environmental analysis, the greenhouse gas emissions impact was considered. A case study on ground coffee packaging is used to illustrate the proposed framework. The results demonstrate that the multilayer bag option is the most convenient when considering both the chosen economic and environmental impacts.

Life Cycle Analysis↗
NASA NTRS2017

Performance Optimizing Adaptive Control with Time-Varying Reference Model Modification

This paper presents a new adaptive control approach that involves a performance optimization objective. The control synthesis involves the design of a performance optimizing adaptive controller from a subset of control inputs. The resulting effect of the performance optimizing adaptive controller is to modify the initial reference model into a time-varying reference model which satisfies the performance optimization requirement obtained from an optimal control problem. The time-varying reference model modification is accomplished by the real-time solutions of the time-varying Riccati and Sylvester equations coupled with the least-squares parameter estimation of the sensitivities of the performance metric. The effectiveness of the proposed method is demonstrated by an application of maneuver load alleviation control for a flexible aircraft.

Adaptive Control↗
NASA NTRS2020

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-ofthe-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Hesham ElAbd↗
NASA NTRS2020

Amino Acid Encoding for Deep Learning Applications

Background: The number of applications of deep learning algorithms in bioinformatics is increasing as they usually achieve superior performance over classical approaches, especially, when bigger training datasets are available. In deep learning applications, discrete data, e.g. words or n-grams in language, or amino acids or nucleotides in bioinformatics, are generally represented as a continuous vector through an embedding matrix. Recently, learning this embedding matrix directly from the data as part of the continuous iteration of the model to optimize the target prediction – a process called ‘end-to-end learning’ – has led to state-of-the-art results in many fields. Although usage of embeddings is well described in the bioinformatics literature, the potential of end-to-end learning for single amino acids, as compared to more classical manually-curated encoding strategies, has not been systematically addressed. To this end, we compared classical encoding matrices, namely one-hot, VHSE8 and BLOSUM62, to end-to-end learning of amino acid embeddings for two different prediction tasks using three widely used architectures, namely recurrent neural networks (RNN), convolutional neural networks (CNN), and the hybrid CNN-RNN. Results: By using different deep learning architectures, we show that end-to-end learning is on par with classical encodings for embeddings of the same dimension even when limited training data is available, and might allow for a reduction in the embedding dimension without performance loss, which is critical when deploying the models to devices with limited computational capacities. We found that the embedding dimension is a major factor in controlling the model performance. Surprisingly, we observed that deep learning models are capable of learning from random vectors of appropriate dimension. Conclusion: Our study shows that end-to-end learning is a flexible and powerful method for amino acid encoding. Further, due to the flexibility of deep learning systems, amino acid encoding schemes should be benchmarked against random vectors of the same dimension to disentangle the information content provided by the encoding scheme from the distinguishability effect provided by the scheme.

Deep-learning↗