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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 145 records · Page 8

Robust optimization of flexible diafiltration systems for critical mineral separations

This paper provides major contributions in expanding the literature for membrane process design with critical mineral recovery applications and showcasing the importance of robust design techniques for reducing risks of underperformance in such systems. Here, a membrane process flowsheet featuring PrOMMiS membrane models for recovering lithium/cobalt from spent batteries is showcased, uncertainty in membrane sieving and localized fouling are considered, and robust designs are obtained using the PyROS toolset. This paper is intended for a general audience of researchers working in critical minerals, membranes, and optimization related areas.

36 MATERIALS SCIENCE↗

Development of a Control Co-Design Modeling Tool for Marine Hydrokinetic Turbines: Preprint

This report describes the ongoing and planned development of the software package CT-Opt (Current/Tidal Optimization), a control co-design modeling tool for marine hydrokinetic turbines. The commercialization of these turbines has faced significant challenges due to the complex, multidisciplinary nature of their design and the extreme environmental conditions of their operation. This project aims to create a modeling tool that will enable the efficient design of robust, cost-competitive hydrokinetic turbine systems. Rather than using traditional optimization methods, CT-Opt combines multiple models across a range of fidelities to enable coupled optimization of the system design and system controller via a control co-design approach. With this method, the parameters that affect system performance are considered more comprehensively at every stage of the design process. The lowest-fidelity, frequency-domain model called by CT-Opt is RAFT (Response Amplitudes of Floating Turbines), which was originally developed by the National Renewable Energy Laboratory (NREL) to model response amplitudes of floating offshore wind turbines. The highest-fidelity, time-domain model is OpenFAST, which was developed by NREL for land-based and offshore wind turbines. As part of the CT-Opt project, new functionalities will be added to RAFT and OpenFAST to enable the accurate simulation of fixed and floating marine hydrokinetic turbines. In addition to expanding the capabilities of RAFT and OpenFAST, new midfidelity models will be developed. These models will be based on RAFT and OpenFAST and will consist of linearized, state-space models derived from the fully coupled, nonlinear OpenFAST equations and derivative function surrogate models that approximate the nonlinear system behavior. Each model will be coupled with controllers to allow control co-design methods to be applied both within models and across fidelity levels, enabling efficient system optimization.

control co-design↗

Human Dimensions of Energy Systems Workshop - September 6-7, 2022: Findings and Next Steps

Advanced energy technologies and informed policies are necessary but not sufficient to accelerate the energy transition at the speed required to meet our shared climate and energy resilience goals. To fully understand and implement integrated energy systems, we need to be able to model and analyze the complete system-of-systems, including the behavior of people interacting with and being impacted by energy systems. The purpose of this workshop is: Understand how human behavior and decisions affect the performance of energy systems with a focus on resilience and human well-being; Identify opportunities to improve energy system design to explicitly consider human behavior and well-being; Enhance our capability to model and predict human actions. Develop the ability to stress test these integrated systems; Identify or develop requirements and tools for more robust system designs that can be used for human-in-the-loop exercises and training; Identify opportunities for joint research, joint appointments, and collaboration; and Guide internal investments and strategic hires.

analyze↗

Understanding structure-processing relationships in metal additive manufacturing via featurization of microstructural images

Understanding and predicting accurate property-structure-processing relationships for additively manufactured components is important for both forward and inverse design of robust, reliable parts and assemblies. While direct mapping of process parameters to properties is sometimes plausible, it is often rendered difficult due to poor microstructural control. Exploring the direct relationship between processing conditions and microstructural features can thus provide significant physical insights and aid the overall design process. Here, in this study, we develop an automated high-throughput framework to simulate an uncertainty-aware additive manufacturing (AM) process, characterize microstructural images, and extract meaningful features/descriptors. A kinetic Monte Carlo (KMC) based model of the AM process is used to simulate microstructural evolution for a diverse set of experimentally relevant processing conditions. We perform a parametric study to explore the relationship between microstructural features and processing conditions. Our results indicate that a many-to-one mapping can exist between processing conditions and typical descriptors; therefore, multiple descriptors are thus necessary to unambiguously represent microstructural images. Our work provides crucial quantitative and qualitative in-formation that would aid in the selection of features for microstructural images. Featurized microstructures could then be utilized to build data-driven models for predictive control of microstructures and thereby properties of additively manufactured components.

36 MATERIALS SCIENCE↗

Feasibility Analyses for the Microgrid of the Mountain in the Cordillera Central Region of Puerto Rico

Distributed energy resource (DER) development can benefit communities through improvement of access to reliable electricity and a resilient energy system. Many place-specific considerations must be accounted for when designing electrical systems with co-located generation and loads. This paper presents an overview of four studies focusing on different aspects for regional DER development in the Cordillera Central region of Puerto Rico, including a grid and load stability study with the introduction of solar energy generation, microgrid design based on the solar resource in the area, resilience considerations during power outage scenarios, and qualitative risk aspects for components in the microgrid. Additionally, a conceptual substation microgrid analysis is conducted using the Microgrid Design Toolkit (MDT) to evaluate trade-offs between cost and energy availability, providing insights into optimal design strategies. A microgrid resilience assessment is performed using the Resilient Nodal Cluster Analysis Tool (ReNCAT) to identify critical loads and evaluates their accessibility during outages, emphasizing the importance of community needs. Finally, a qualitative risk assessment utilizing Hazard and Operability Analysis (HAZOP) methods highlights potential hazards and mitigations for microgrid components, ensuring robust system design and operation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Local correlation-based transition models for high-Reynolds-number wind-turbine airfoils

Abstract. Modern wind-turbine airfoil design requires robust performance predictions for varying thicknesses, shapes, and appropriate Reynolds numbers. The airfoils of current large offshore wind turbines operate with chord-based Reynolds numbers in the range of 3–15 million. Turbulence transition in the airfoil boundary layer is known to play an important role in the aerodynamics of these airfoils near the design operating point. While the lack of prediction of lift stall through Reynolds-averaged Navier–Stokes (RANS) computational fluid dynamics (CFD) is well known, airfoil design using CFD requires the accurate prediction of the glide ratio (L/D) in the linear portion of the lift polar. The prediction of the drag bucket and the glide ratio is greatly affected by the choice of the transition model in RANS CFD of airfoils. We present the performance of two existing local correlation-based transition models – one-equation model (γ− SA) and two-equation model (γ-Reθt‾- SA) coupled with the Spalart–Allmaras (SA) RANS turbulence model – for offshore wind-turbine airfoils operating at a high Reynolds number. We compare the predictions of the two transition models with available experimental and CFD data in the literature in the Reynolds number range of 3–15 million including the AVATAR project measurements of the DU00-W-212 airfoil. Both transition models predict a larger L/D compared to fully turbulent results at all Reynolds numbers. The two models exhibit similar behavior at Reynolds numbers around 3 million. However, at higher Reynolds numbers, the one-equation model fails to predict the natural transition behavior due to early transition onset. The two-equation transition model predicts the aerodynamic coefficients for airfoils of various thickness at higher Reynolds numbers up to 15 million more accurately compared to the one-equation model. As a result, the two-equation model predictions are more comparable to the predictions from eN transition model. However, a limitation of this model is observed at very high Reynolds numbers of around 12–15 million where the predictions are very sensitive to the inflow turbulent intensity. The combination of the two-equation transition model coupled with the Spalart–Allmaras (SA) RANS turbulence model is a good method for performance prediction of modern wind-turbine airfoils using CFD.

17 WIND ENERGY↗

Neural Image Compression: Generalization, Robustness, and Spectral Biases

Recent advances in neural image compression (NIC) have resulted in models which are starting to outperform traditional codecs. While this has led to growing excitement about using these methods in real-world applications, the successful adoption of any machine learning system (including NIC) in the wild requires it to generalize (and be robust) to unseen distribution shifts at deployment time. Unfortunately, current research lacks comprehensive datasets and informative tools to evaluate and understand compression performance in real-world settings. To bridge this crucial gap, first, this paper presents a comprehensive benchmark suite to evaluate the out-of-distribution (OOD) performance of image compression methods. Specifically, we design CLIC-C and Kodak-C by introducing 15 common corruptions to popular CLIC and Kodak benchmarks. Next, we propose spectrally inspired introspection tools to gain a deeper understanding of errors introduced by image compression methods as well as their OOD performance. To this end, we carry out a detailed performance comparison of the classical codec with various variants of NIC (e.g., original, variable rate, pruned), revealing intriguing findings that challenge our current understanding of the strengths and limitations of NIC. Finally, we corroborate our empirical findings with theoretical analysis, providing an in-depth view of the OOD performance of NIC. Our benchmarks, spectral introspection tools, and findings provide a crucial bridge to the real-world adoption of NIC. We hope that our work will propel future efforts in designing more robust and generalizable NIC methods.

neural networks, Variational Autoencoder, robustne↗

Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron

Sulfidized nanoscale zerovalent iron (SNZVI) is a promising material for groundwater remediation. However, the relationships between sulfur content and speciation and the properties of SNZVI materials are unknown, preventing rational design. Here, the effects of sulfur on the crystalline structure, hydrophobicity, sulfur speciation, corrosion potential, and electron transfer resistance are determined. Sulfur incorporation extended the nano-Fe 0 BCC lattice parameter, reduced the Fe local vacancies, and lowered the resistance to electron transfer. Impacts of the main sulfur species (FeS and FeS 2 ) on hydrophobicity (water contact angles) are consistent with density functional theory calculations for these FeS x phases. These properties well explain the reactivity and selectivity of SNZVI during the reductive dechlorination of trichloroethylene (TCE), a hydrophobic groundwater contaminant. Controlling the amount and speciation of sulfur in the SNZVI made it highly reactive (up to 0.41 L m -2 d -1 ) and selective for TCE degradation over water (up to 240 moles TCE per mole H 2 O), with an electron efficiency of up to 70%, and these values are 54-fold, 98-fold, and 160-fold higher than for NZVI, respectively. These findings can guide the rational design of robust SNZVI with properties tailored for specific application scenarios.

36 MATERIALS SCIENCE↗

De Novo Design of a Highly Stable Ovoid TIM Barrel: Unlocking Pocket Shape towards Functional Design

The ability to finely control the structure of protein folds is an important prerequisite to functional protein design. The TIM barrel fold is an important target for these efforts as it is highly enriched for diverse functions in nature. Although a TIM barrel protein has been designed de novo, the ability to finely alter the curvature of the central beta barrel and the overall architecture of the fold remains elusive, limiting its utility for functional design. Here, we report the de novo design of a TIM barrel with ovoid (twofold) symmetry, drawing inspiration from natural beta and TIM barrels with ovoid curvature. We use an autoregressive backbone sampling strategy to implement our hypothesis for elongated barrel curvature, followed by an iterative enrichment sequence design protocol to obtain sequences which yield a high proportion of successfully folding designs. Designed sequences are highly stable and fold to the designed barrel curvature as determined by a 2.1 Å resolution crystal structure. The designs show robustness to drastic mutations, retaining high melting temperatures even when multiple charged residues are buried in the hydrophobic core or when the hydrophobic core is ablated to alanine. As a scaffold with a greater capacity for hosting diverse hydrogen bonding networks and installation of binding pockets or active sites, the ovoid TIM barrel represents a major step towards the de novo design of functional TIM barrels.

Chu, Alexander E.↗

Thermochemical reduction modeling in a high-temperature moving-bed reactor for energy storage: 1D model

The design of robust and efficient high-temperature thermochemical reactors and determination of operating conditions are critical steps toward enabling high-efficiency long-duration solar energy storage. This work presents a computational model for the thermal reduction of a metal oxide material (Mg-Mn-O) up to 1450 °C and the coupled complex transport phenomena in a novel tubular thermal reactor design that features the capability for a high extent-of-reduction (high energy storage density) and inherent heat recuperation. A one-dimensional model coupling counter-current gas–solid flow, two-phase heat transfer, thermochemical redox reactions, and species transport in a moving-bed reactor is developed. Simplified versions of the model are validated with published results in the literature for packed beds with both inert and reactive particles; the fully coupled model is also validated with experimental measurements of a moving-bed reactor in terms of local temperatures and oxygen release at the exit. Detailed comparisons on the effects of different boundary conditions in the reaction zone (prescribed wall temperature vs. heat flux conditions) and formulations based on a simple uniform flow assumption vs. plug flow using Ergun equation for gas flow are investigated. The results are compared with experimental measurements, and for all cases, the energy flow components in the reactor system and the thermal to chemical conversion efficiency and overall system efficiency are computed. Finally, the predicted high thermal-to-chemical efficiency ~95% and system efficiency ~30% agree with experimental measurements.

25 ENERGY STORAGE↗

Durian-Inspired Design of Bismuth–Antimony Alloy Arrays for Robust Sodium Storage

Sodium-ion batteries have attracted widespread attention for cost-effective and large-scale electric energy storage. However, their practical deployment has been largely retarded by the lack of choice of efficient anode materials featuring large capacity and electrochemical stability and robustness. Herein, we report a durian-inspired design and template-free fabrication of a robust sodium anode based on triangular pyramid arrays of Bi 0.75 Sb 0.25 alloy electrodeposited on Cu substrates. The Bi 0.75 Sb 0.25 arrays exhibit an appreciable electrochemical robustness for sodium storage, sustaining a reversible capability 335 mAh g –1 at a high rate of 2.5 A g –1 and 87% of the initial capacity over 2000 cycles. We further demonstrate the applicability of the Bi 0.75 Sb 0.25 array anode in sodium full cells by pairing it with a Na 3 V 2 (PO 4 ) 3 /C cathode. This full cell achieves a high specific energy of 203 Wh kg –1 (based on both active electrodes). Such an enhanced performance is attributed to the thorny-durian-like architecture and bimetallic alloy composition. In conclusion, the pyramid tip induces ion enrichment for rapid charge-transfer reaction, while the alloy design reduces the electrode volume swelling for stable Na cycling.

25 ENERGY STORAGE↗

Air-transfer production method for large-area picosecond photodetectors

We have designed and prototyped the process steps for the batch production of large-area micro-channel-plate photomultipliers (MCPPMT) using the “air-transfer” assembly process developed with single LAPPD TM modules. Results are presented addressing the challenges of designing a robust package that can transmit large numbers of electrical signals for pad or strip readout from inside the vacuum tube and of hermetically sealing the large-perimeter window–body interface. We have also synthesized a photocathode in a large-area low-aspect-ratio volume and have shown that the micro-channel plates recover their functionality after cathode synthesis. These steps inform a design for a multi-module batch facility employing dual nested low-vacuum and ultra-high-vacuum systems in a small-footprint. The facility design provides full access to multiple MCP-PMT modules prior to hermetic pinch-off for leak-checking and real-time photocathode optimization.

47 OTHER INSTRUMENTATION↗

Mobile Hot Cell Digital Twin: End-of-life Management of Disused High Activity Radioactive Sources – 23598

Sealed radioactive sources are utilized for a wide range of applications across nuclear facilities, universities, hospitals, and industry. When these sources reach the end of serviceable life, they become waste. As waste, this radioactive material then goes through a process of recapture and then transfer to long term storage. With the advancement of technology in conjunction with better accessibility of technology, industries are exploring the use of digital automation to enhance productivity, efficiency, and safety while minimizing operation and maintenance costs, health and environmental risks, and uncertainty in the project life cycles. One area for exploration is the use of a digital twin to help design a robust, versatile, and safe solution for recapturing spent sources. We believe this avenue can also provide further advantages in the operations aspect of end-of-life management of spent radioactive sources by reducing the deployment time, increasing operator safety, and reducing operation & maintenance cost. We present a novel digital twin framework for end-of-life management of disused high activity radioactive sources. We have designed and developed a framework that houses a digital twin for visualizing and monitoring the recapture process to inform the engineering and design of a new Mobile Hot Cell. Furthermore, we demonstrate the feasibility of the proposed framework by providing a prototypical implementation, supporting the Mobile Hot Cell and human-machine interface's virtual replication.

61 RADIATION PROTECTION AND DOSIMETRY↗

DFF Layout Variations in CMOS SOI—Analysis of Hardening by Design Options

Four D flip-flop (DFF) layouts were created from the same schematic in Sandia National Laboratories’ CMOS7 silicon-on-insulator (SOI) process. Single-event upset (SEU) modeling and testing showed an improved response with the use of shallow (not fully bottomed) N-type metal-oxide-semiconductor field-effect transistors (NMOSFETs), extending the size of the drain implant and increasing the critical charge of the transmission gates in the circuit design and layout. This research also shows the importance of correctly modeling nodal capacitance, which is a major factor determining SEU critical charge. Accurate SEU models enable the understanding of the SEU vulnerabilities and how to make the design more robust.

42 ENGINEERING↗

Efficient Reliability Analysis using Generalized Multifidelity Modeling and Explainable Active Learning

To assess the reliability of critical technologies like nuclear plants and infrastructure systems and improve the robustness of design, engineers have to quantify the uncertainties surrounding the system behavior accurately. However, the complexity of the problem can make standard reliability analysis algorithms prohibitively expensive, primarily due to the high computational cost of estimating the system response at each iteration. This cost can be greatly reduced by using multi-fidelity modeling and machine learning to build a surrogate model to replace the expensive response function. We propose a general and robust method for building surrogates from multiple Low Fidelity (LF) models coupled with machine learning to retain accuracy. Our framework first constructs “Corrected Low Fidelity models” (CLFs) by coupling a High Fidelity (HF) model inferred Gaussian Process correction term with each of the LF models. It then uses the correction terms to assign model probabilities to each of these CLFs in an explainable way before using them to assemble the final surrogate. No assumptions are made about the type of the LF models or their correlation with the HF model. The proposed surrogate modeling framework is used within the subset simulation algorithm (a variance-reduced MCMC-based reliability analysis algorithm) for enhanced efficiency. Additionally, an active learning step is added to the algorithm to adaptively decide when the surrogate is not sufficiently accurate, at which point the HF model is called and used to refine the surrogate. Through a frame buckling example, our method is shown to be highly efficient at reducing the expensive HF model calls while accurately estimating the failure probability.

97 MATHEMATICS AND COMPUTING↗

Design options for a superconducting ion linac

Following a review of the design options for a superconducting ion linac, we present here an alternative design for the pre-stripper section of the superconducting driver linac for the rare isotope science project (RISP) of the Institute for Basic Science in Korea. The proposed alternative design takes advantage of the recent accelerator developments at Argonne, namely for the recent ATLAS intensity and efficiency upgrade and the Fermilab proton improvement plan project (PIP-II). In particular, the state-of-the-art performance of quarter-wave (QWRs) and half-wave resonators (HWRs), the integrated steering correctors and cold beam position monitors (BPMs) for a compact cryomodule design. In order to simplify the design and avoid frequency transitions, we used two types of QWRs at 81.25 MHz while the baseline design has QWRs at 81.25 MHz and HWRs at 162.5 MHz. The new QWR types were optimized for β ~0.05 and ~0.11, respectively, and corrected for beam steering effects. Nine cryomodules are required to reach the stripping energy of 18.5 MeV/u for uranium beam. An alternative radio-frequency quadrupole (RFQ) design was also developed. It is optimized with the multi-harmonic buncher (MHB) to produce a much smaller longitudinal emittance, offering much needed flexibility for beam tuning and more tolerance to errors. Following the lattice design optimization, end-to-end beam dynamics simulations including most important sources of machine error were performed. The results showed that the design is robust and tolerant to errors with no beam loss observed for typical machine errors.

43 PARTICLE ACCELERATORS↗

Sub-100 mA/cm 2 CO 2 -to-CO Reduction Current Densities in Hierarchical Porous Gold Electrocatalysts Made by Direct Ink Writing and Dealloying

While most research efforts on CO 2 -to-CO reduction electrocatalysts focus on boosting their selectivity, the reduction rate, directly proportional to the reduction current density, is another critical parameter to be considered in practical applications. This is because mass transport associated with the diffusion of reactant/product species becomes a major concern at a high reduction rate. Nanostructured Au is a promising CO 2 -to-CO reduction electrocatalyst for its very high selectivity. However, the CO 2 -to-CO reduction current density commonly achieved in conventional nanostructured Au electrocatalysts is relatively low (in the range of 1–10 mA/cm 2 ) for practical applications. In this work, we combine direct ink writing-based additive manufacturing and dealloying to design a robust hierarchical porous Au electrocatalyst to improve the mass transport and achieve high CO 2 -to-CO reduction current densities on the order of 64.9 mA/cm 2 with CO partial current density of 33.8 mA/cm 2 at 0.55 V overpotential using an H-cell configuration. Although the current density achieved in our robust hierarchical porous Au electrocatalyst is one order of magnitude higher than the one achieved in conventional nanostructured electrocatalysts, we found that the selectivity of our system is relatively low, namely 52%, which suggests that mass transport remains a critical issue despite the hierarchical porous architecture. We further show that the bulk dimension of our electrocatalyst is a critical parameter governing the interplay between selectivity and reduction rate. In conclusion, the insights gained in this work shed new light on the design of electrocatalysts toward scale-up CO 2 reduction and beyond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

From p- to n-Type Mixed Conduction in Isoindigo-Based Polymers through Molecular Design

Organic mixed ionic and electronic conductors are of significant interest for bioelectronic applications. Here, we use three different isoindigoid building blocks to obtain polymeric mixed conductors with vastly different structural and electronic properties which can be further fine-tuned through the choice of comonomer unit. We show how careful design of the isoindigoid scaffold can afford highly planar polymer structures with high degrees of electronic delocalization, while subtle structural modifications can control the dominant charge carrier (hole or electron) when probed in organic electrochemical transistors. We employ a combination of experimental and computational techniques to probe electrochemical, structural and mixed ionic and electronic properties of the polymer series which in turn allows us to derive important structure-property relations for this promising class of materials in the context of organic bioelectronics. Ultimately, we use these findings to outline robust molecular design strategies for isoindigo-based mixed conductors that can support efficient p-type, n-type and ambipolar transistor operation in an aqueous environment.

36 MATERIALS SCIENCE↗