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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

Design of Efficient Molecular Electrocatalysts for Water and Carbon Dioxide Reduction Using Predictive Models of Thermodynamic Properties

Objectives: 1) To design and synthesize water soluble transition metal complexes that function as electrocatalysts for the reduction of water to hydrogen or carbon dioxide to formate 2) To experimentally measure thermochemical properties, such as hydride donor ability, and use these quantities to optimize catalyst performance in solutions of varying pH 3) To incorporate results from detailed mechanistic and kinetic studies to direct improvements in catalyst design 4) To use thermochemical data from objective 2 to generate predictive models for the properties of new complexes to apply to the development of catalysts for other reductive reactions, with an emphasis on carbon dioxide reduction to methanol Description: Wide-spread implementation of renewable but intermittent energy sources, such as solar, requires the development of efficient methods for energy storage. The high energy density of chemical bonds makes chemical fuels an ideal solution for energy storage. Hydrogen and reduced carbon compounds have been proposed as ideal candidates for chemical fuels. However, the generation of chemical fuels from electricity requires competent electrocatalysts. The proposed research focuses on developing electrocatalysts for the reduction of water to hydrogen, and carbon dioxide to formate. Both products can be used directly as an energy carrier in fuel cells, or as a reductant for more saturated chemical fuels. Hydrogen is the most common fuel used in current commercial fuel cells. Additionally, there is interest in formic acid as a liquid carrier for hydrogen because of its increased storage density and ease of dehydrogenation. Formate is also an intermediate in the sequential reduction of CO 2 to methanol, another potential chemical fuel with high energy storage density. Despite the utility of formate as a chemical fuel or precursor, there are very few examples of electrocatalysts for its production from CO 2 , and even fewer demonstrate high product selectivity. In heterogeneous catalysis, the Sabatier principle is used to generate volcano curves that describe optimal thermochemical properties for key intermediates that result in peak catalytic activity. In most cases, such as hydrogen production and oxidation, the most favorable metals (Pt, Re, Rh, and Ir) are rare and expensive. Molecular inorganic complexes provide an opportunity to use electronic and steric ligand effects to tune the critical thermodynamic parameters of abundant metals to values comparable to key surface intermediates on precious metals. This principle will be applied to the design of aqueous homogeneous catalysts for the reduction of H 2 O and CO 2 optimized to function at specific pH ranges. The critical intermediate in both of these reactions is a metal hydride. The strength of this bond, or hydricity (ΔGH - ) dictates the overall thermodynamics of the reduction of H + to H 2 and the sequential reduction of C1 substrates, such as CO 2 , CO, and H 2 CO (the latter to CH 3 OH). ΔGH - will be systematically measured for a series of first row metal complexes to form predictive models for metal and ligand electronic effects. Benefits and Outcomes: This approach addresses thermodynamic requirements essential for energy-efficient catalyst design and transition state barrier considerations for faster catalysis. The advancements made from this research will include the discovery of efficient, stable, and fast catalysts for hydrogen and formate generation from electricity. The ability to store energy efficiently is critical to the widespread use of renewable energy schemes. This provides a viable solution to produce high energy density fuels for stationary and mobile energy applications. The fundamental research conducted is also directly applicable to the design of catalysts for the generation of further reduced products such as methanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predictive Model for Workload in Remote Operators During sUAS Contingency Scenarios

The increase in automated capabilities of small Uncrewed Aerial Systems (sUAS) has enabled the human operators to manage larger numbers of vehicles simultaneously. As this happens, the operational paradigm shifts to an m:N configuration where multiple operators (m) are managing multiple vehicles (N) together. However, many questions about how operators will interact with each other and share interaction across the vehicle pool are yet unanswered. Therefore, stakeholders from government and industry have partnered to develop ground control station concepts for such operations. The work presented in this paper aims to identify factors that contribute to operator workload. A supervised machine learning-based method built using Support Vector Machines and K-fold cross-validation was used to create workload prediction models for various NASA TLX subscales by leveraging features related to interactions and their relative timings during m:N operations. Results show that the models yielded fairly high predictive accuracies ranging from ~60-75%.

workload prediction↗

Adaptive Data-Driven Model Predictive Control for Heat Pipe Microreactors

To establish a technical basis for self-regulating microreactors, a model predictive control (MPC) system is investigated to proactively respond to anomalies and disturbances in anticipation of potential deviations from operating setpoints. Due to the difficulty of developing a physics-based surrogate model that can accurately match plant data in various operating conditions, machine learning algorithms are used in MPC, which allow for learning from both simulation and operation data, thus efficiently describing the targeted transient with arbitrary accuracy. However, one of the biggest concerns in applying ML algorithms like artificial neural networks (ANNs) is that the predictive capabilities of ANN are limited by training data. If there are gaps between the training and target domain, the accuracy of an ANN can degrade significantly when it is used to predict unseen data. To improve the predictive capability of ANN and enable a confident use of data-driven MPCs outside the training data, this study proposes an adaptive data-driven MPC framework. The system will monitor the discrepancy between plant responses and surrogate predictions, fine-tune the ANN-based surrogate when a large discrepancy is detected, and continue MPC operation with updated surrogates. The framework is demonstrated on a point kinetic model for microreactors. The hyperparameters of the update strategy, including layers to update, error thresholds, learning rate discount, and number of data points used for fine-tuning, are optimized so the simulated microreactor is able to follow changes in setpoint with the smallest of deviations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Adaptable Data Driven Model Predictive Control for Heat Pipe Microreactors

To establish a technical basis for self-regulating microreactors, a model predictive control (MPC) system is investigated to proactively respond to anomalies and disturbances in anticipation of potential deviations from operating setpoints. Due to the difficulty of developing a physics-based surrogate model that can accurately match plant data in various operating conditions, machine learning algorithms are used in MPC, which allow for learning from both simulation and operation data, thus efficiently describing the targeted transient with arbitrary accuracy. However, one of the biggest concerns in applying ML algorithms like artificial neural networks (ANNs) is that the predictive capabilities of ANN are limited by training data. If there are gaps between the training and target domain, the accuracy of an ANN can degrade significantly when it is used to predict unseen data. To improve the predictive capability of ANN and enable a confident use of data-driven MPCs outside the training data, this study proposes an adaptive data-driven MPC framework. The system will monitor the discrepancy between plant responses and surrogate predictions, fine-tune the ANN-based surrogate when a large discrepancy is detected, and continue MPC operation with updated surrogates. The framework is demonstrated on a point kinetic model for microreactors. The hyperparameters of the update strategy, including layers to update, error thresholds, learning rate discount, and number of data points used for fine-tuning, are optimized so the simulated microreactor is able to follow changes in setpoint with the smallest of deviations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Model Predictive Fault-Tolerant Tracking Control for PDF Control Systems With Packet Losses

In this article, a fault-tolerant tracking control strategy is investigated for nonlinear probability density function (PDF) control systems with the actuator fault, uncertainties, unknown disturbance, and random packet losses. The control input signal dropout and measurement signal dropouts are described as the independent Bernoulli distribution. An adaptive fault diagnosis (FD) observer based on the Lyapunov function is given to simultaneously estimate the fault, disturbance, and state with packet losses. Furthermore, different from the traditional robust fault-tolerant control (FTC), a new active fault-tolerant tracking controller is designed based on the model predictive control framework, which has better adaptive fault-tolerant performance. Finally, the validity of the proposed FTC method has been proved by a simulation study of a papermaking process.

42 ENGINEERING↗

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↗

Simplified Two-Stage Model Predictive Control for a Hybrid Multilevel Converter With Floating H-Bridge

This paper proposes a simplified two-stage model predictive control (ST-MPC) for a hybrid multilevel converter, which is an active-neutral-point-clamped converter with floating H-bridge (ANPC-H). The objective of the first stage is to select the voltage vector that has the optimal current tracking performance by using a novel geometrical positioning approach in the complex plane. The second stage selects the best switching state among all the available switching states that belong to the same voltage vector obtained in the first stage, to balance dc capacitor voltages and reduce the common mode voltage. The proposed ST-MPC can dramatically reduce the computational burden and ensure the best current tracking by the two-stage structure, such that the execution time is much shorter compared with the conventional MPC. In addition, the geometrical positioning approach in the first stage is generic and can be applicable for any multilevel converters with N-level output; thus, this ST-MPC can be applied for both sevenand nine-level operation of the hybrid ANPC-H converter under different dc voltage ratios. Both simulation results and experimental results obtained on a silicon carbide hybrid ANPC-H converter prototype validate the feasibility and effectiveness of the proposed ST-MPC strategy.

42 ENGINEERING↗

RNA target highlights in CASP15 : Evaluation of predicted models by structure providers

Abstract The first RNA category of the Critical Assessment of Techniques for Structure Prediction competition was only made possible because of the scientists who provided experimental structures to challenge the predictors. In this article, these scientists offer a unique and valuable analysis of both the successes and areas for improvement in the predicted models. All 10 RNA‐only targets yielded predictions topologically similar to experimentally determined structures. For one target, experimentalists were able to phase their x‐ray diffraction data by molecular replacement, showing a potential application of structure predictions for RNA structural biologists. Recommended areas for improvement include: enhancing the accuracy in local interaction predictions and increased consideration of the experimental conditions such as multimerization, structure determination method, and time along folding pathways. The prediction of RNA–protein complexes remains the most significant challenge. Finally, given the intrinsic flexibility of many RNAs, we propose the consideration of ensemble models.

59 BASIC BIOLOGICAL SCIENCES↗

Row selection in remote sensing from four-row plots of maize and sorghum based on repeatability and predictive modeling

Remote sensing enables the rapid assessment of many traits that provide valuable information to plant breeders throughout the growing season to improve genetic gain. These traits are often extracted from remote sensing data on a row segment (rows within a plot) basis enabling the quantitative assessment of any row-wise subset of plants in a plot, rather than a few individual representative plants, as is commonly done in field-based phenotyping. Nevertheless, which rows to include in analysis is still a matter of debate. The objective of this experiment was to evaluate row selection and plot trimming in field trials conducted using four-row plots with remote sensing traits extracted from RGB (red-green-blue), LiDAR (light detection and ranging), and VNIR (visible near infrared) hyperspectral data. Uncrewed aerial vehicle flights were conducted throughout the growing seasons of 2018 to 2021 with data collected on three years of a sorghum experiment and two years of a maize experiment. Traits were extracted from each plot based on all four row segments (RS) (RS1234), inner rows (RS23), outer rows (RS14), and individual rows (RS1, RS2, RS3, and RS4). Plot end trimming of 40 cm was an additional factor tested. Repeatability and predictive modeling of end-season yield were used to evaluate performance of these methodologies. Plot trimming was never shown to result in significantly different outcomes from non-trimmed plots. Significant differences were often observed based on differences in row selection. Plots with more row segments were often favorable for increasing repeatability, and excluding outer rows improved predictive modeling. These results support long-standing principles of experimental design in agronomy and should be considered in breeding programs that incorporate remote sensing.

59 BASIC BIOLOGICAL SCIENCES↗

Comparison of Model Predictions and Performance Test Data for a Prototype Thermal Energy Storage Module

Although model predictions of thermal energy storage (TES) performance have been explored in previous investigations, relevant test data that enable experimental validation of performance models have been limited. This is particularly true for high-performance TES designs that facilitate fast input and extraction of energy. In this paper, we present a summary of experimental tests of a high-performance TES unit using lithium nitrate trihydrate phase change material as a storage medium. Performance data are presented for complete dual-mode cycles consisting of extraction (melting) followed by charging (freezing). These tests simulate the cyclic operation of a TES unit for asynchronous cooling in a variety of applications. Finally, the model analysis is found to agree reasonably well, within 10%, with the experimental data except for conditions very near the initiation of freezing, a consequence of subcooling that is required to initiate solidification.

25 ENERGY STORAGE↗

Thermal barrier coating life prediction model development

The objective of this program is to develop an integrated life prediction model accounting for all potential life-limiting Thermal Barrier Coating (TBC) degradation and failure modes including spallation resulting from cyclic thermal stress, oxidative degradation, hot corrosion, erosion, and foreign object damage (FOD). The mechanisms and relative importance of the various degradation and failure modes will be determined, and the methodology to predict predominant mode failure life in turbine airfoil application will be developed and verified. An empirically based correlative model relating coating life to parametrically expressed driving forces such as temperature and stress will be employed. The two-layer TBC system being investigated, designated PWA264, currently is in commercial aircraft revenue service. It consists of an inner low pressure chamber plasma-sprayed NiCoCrAlY metallic bond coat underlayer (4 to 6 mils) and an outer air plasma-sprayed 7 w/o Y2O3-ZrO2 (8 to 12 mils) ceramic top layer.

Demasi, J.↗

Model predictive control for active insulation in building envelopes

Active insulation systems (AISs) refer to building envelopes with insulation materials that can change their thermal conductivity and are coupled with thermal mass to reduce building energy consumption and peak power. In this research, a novel optimal control approach is proposed to evaluate the maximum theoretical energy and cost-saving potential of AISs. A time-varying model predictive control (TV-MPC) controller was used to optimally select the AIS mode and simultaneously determine the operation of the heating, ventilation and air conditioning (HVAC) system so that the maximum saving potential of the entire system can be realized. To comprehensively evaluate the power shifting flexibility of AISs, two optimization objectives—minimizing weekly electric energy consumption and minimizing weekly electricity cost—were considered. The summer season simulation results show that under the first objective, more than 50% electric and thermal energy was saved when the upper boundary of the indoor air temperature was set to 25 °C. Furthermore under the second optimization objective, 38% of the cost was saved. It can be expected that the developed approach can be easily applied to multiple types of AISs with different mechanisms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Model predictive control for demand flexibility: Real-world operation of a commercial building with photovoltaic and battery systems

Hundreds of studies have investigated Model Predictive Control (MPC) for the optimal operation of building energy systems in the past two decades. However, MPC field tests are still uncommon, especially for small- and medium-sized commercial buildings and for buildings integrated with onsite renewables. This paper describes the implementation and the long-term performance evaluation of an MPC controller in a small commercial building equipped with behind-the-meter photovoltaics and electrochemical batteries. MPC controls space conditioning, commercial refrigeration, and the battery system. We tested two types of demand flexibility applications in the field: electricity bill minimization under time-of-use tariffs and responses to grid flexibility events. Results show that the proposed controller achieves 12% of annual electricity cost savings and 34% peak demand reduction against the baseline, while respecting thermal comfort and food safety. The field tests also demonstrate the ability of the MPC controller to provide a multitude of grid services including real-time pricing, demand limiting, load shedding, load shifting, and load tracking, using the same optimization framework.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Model predictive control for integrated control of air-conditioning and mechanical ventilation, lighting and shading systems

Modern buildings are increasingly automated and often equipped with multiple building services (e.g., air-conditioning and mechanical ventilation (ACMV), dynamic shading, dimmable lighting). These systems are conventionally controlled individually without considering their interactions, affecting the building’s overall energy inefficiency and occupant comfort. A model predictive control (MPC) system that features a multi-objective MPC scheme to enable coordinated control of multiple building services for overall optimized energy efficiency, indoor thermal and visual comfort, as well as a hybrid model for predicting indoor visual comfort and lighting power is proposed. The MPC system was implemented in a test facility having two identical, side-by-side experimental cells to facilitate comparison with a building management system (BMS) employing conventional reactive feedback control. The MPC system coordinated the control of the ACMV, dynamic façade and automated dimmable lighting systems in one cell while the BMS controlled the building services in the other cell in a conventional manner. The MPC side achieved 15.1–20.7% electricity consumption reduction, as compared to the BMS side. Simultaneously, the MPC system improved indoor thermal comfort by maintaining the room within the comfortable range (-0.5 < predicted mean vote < 0.5) for 98.3% of the time, up from 91.8% of the time on the BMS side. Visual comfort, measured by indoor daylight glare probability (DGP) and horizontal illuminance level at work plane height, was maintained for the entire test period on the MPC side, improving from having visual comfort for 94.5% and 85.7% of the time, respectively, on the BMS side.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Data-Driven Model Predictive Control for Temperature Management of Heat Pipe Microreactor

To enable the self-regulating capability of heat pipe (HP) microreactors, an anticipatory control strategy through model predictive control (MPC) could proactively respond to potential disturbances and deviations in operating setpoints. However, a key factor prohibiting the widespread adoption of MPCs in nuclear applications is the effort and computational costs associated with learning and calibrating first-principles-based process models when the target system is complex and when there are gaps between modeled and target reactor systems. In this paper, we demonstrate data-driven MPC using three approaches for modeling the system dynamics, including a linear state-space model, feedforward neural network, and recurrent neural networks long short-term memory. We present the development and validation process of each model and compare the performance of data-driven MPCs in controlling the temperatures of selected HPs at the evaporator and condenser regions in a 37-HP-monolith system. Our results show that, qualitatively, all data-driven MPCs are producing similar control actions, while quantitatively, with artificial neural nets (especially feedforward neural nets), MPC can better follow drastic changes in setpoints with smallest errors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗