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At least 451 records · Page 25

Assessing decision boundaries under uncertainty

In order to make design decisions, engineers may seek to identify regions of the design domain that are acceptable in a computationally efficient manner. A design is typically considered acceptable if its reliability with respect to parametric uncertainty exceeds the designer’s desired level of confidence. Despite major advancements in reliability estimation and in design classification via decision boundary estimation, the current literature still lacks a design classification strategy that incorporates parametric uncertainty and desired design confidence. To address this gap, this paper offers a novel interpretation of the acceptance region by defining the decision boundary as the hypersurface which isolates the designs that exceed a user-defined level of confidence given parametric uncertainty. This work addresses the construction of this novel decision boundary using computationally efficient algorithms that were developed for reliability analysis and decision boundary estimation. The approach proposed in this paper is verified on two physical examples from structural and thermal analysis using Support Vector Machines and Efficient Global Optimization-based contour estimation.

97 MATHEMATICS AND COMPUTING↗

Shaping Peptide Assemblies Using Multifaceted Cyclic Tectons

Constructing distinct biomacromolecular assemblies typically necessitates target-specific selection and engineering of building blocks alongside optimization of assembly conditions. The challenge lies in achieving diverse morphological outcomes using simple, shared modules under identical conditions, a hallmark of natural systems that remains elusive in synthetic approaches. Here, in this work, we present a molecular scaffold-based strategy to instruct the coassembly of the same set of peptides into a variety of nanostructures across multiple dimensions. We create trifaceted cyclic scaffolds to manipulate two pairs of dimeric coiled-coil peptides prior to coassembly. These scaffolds, with addressable and orthogonal modules, allow controlled exposure of their cohesive faces, directing the formation of nanotriangles and fibrillar and lamellar assemblies. By tuning interpeptide arrangements that dictate scaffold geometry, we construct nonstraight fibrils with tunable curvature, which are rarely observed before. Notably, these scaffolds exhibit plasticity in adapting the sizes and orientations of cohesive faces to different assembly morphologies. The resultant nanostructures are consistent with the design and simulation results, demonstrating the reliability and predictability of this approach. Multifaceted cyclic scaffolds bridge the intellectual and physical gaps between building peptides and assemblies, holding promise for endowing various existing assembly systems with high tunability and versatility.

assembly morphology↗

Multi-modal characterization of nitrate reduction nano-catalysts with periodic strain distribution

Strain engineering serves as a pivotal strategy to optimize catalytic activity in electrocatalysis. However, the catalyst sizes under industrial conditions are usually large and even beyond nanometer regime. The critical methodological limitations on strain imaging of such catalysts with both large field of view and high spatial resolution obscure the mechanistic understanding of strain-performance correlations. Here, we present an optimized four-dimensional scanning transmission electron microscopy (4D-STEM) method to acquire strain mapping of both bulk and surface across particles up to 500 nm with 0.6 nm spatial resolution and 0.55% precision. We observe the ripple-like periodic strain coupled with elemental fluctuations inside a perovskite-type hydroxide CuCoSn(OH) 6 and find it correlated to electrocatalytic nitrate reduction (NO 3 – RR) absorption energy to achieve the 92.6% Faradaic efficiency and long-term test over 1000 h at membrane electrode assembly (MEA) for ammonia electrosynthesis. This universal framework design offers a practical method that not only develops an advanced measurement combining multi-modal characterization techniques but also reveals the intrinsic structure-property constitutive law of industry-level catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗

Fuel cells for single-aisle regional aircraft: System configuration, performance and cost

A hydrogen fuel cell propelled electric aircraft can compete with incumbent turbofan technologies for single-aisle regional aircraft by coupling design of stack, air handling, thermal management, propulsion, and airframe to optimize performance. The stack operates at 95°C to facilitate heat rejection during take-off and below 75°C during cruise to extend lifetime and is oversized to satisfy power requirements at end of life. A multi-stage turbocompressor with a compression ratio >10 is selected to reach high stack power density at 11,300-m cruise altitude. The propulsion system is configured to accommodate air handling within the core duct, an inclined heat exchanger in the outer duct to limit the nacelle size, and variable area nozzles to independently control mass flows through the core and bypass ducts. The airframe is modified for maximum lift coefficient and longer balanced field length for dramatically reduced thrust during take-off, and the fuselage is stretched by 20% to store liquid hydrogen (LH 2 ). Modularization of power systems promotes safety in one engine inoperative scenarios and allows reaching specific power metrics for stack, balance-of-plant and fuel cell system (FCS), necessary for acceptable take-off weight. In conclusion, cost parity requires increase in FCS lifetime, LH 2 cost reduction, and improved FCS specific power.

Catalyst durability↗

Mitigating urban heat island and enhancing indoor thermal comfort using terrace garden

The United Nations advocates for sustainable urban planning and design, emphasizing green infrastructure initiatives to mitigate urban heat island effects and enhance the resilience and livability of cities globally. To address urban heat challenges, a study was conducted in Chennai, India, from April to June 2023. The study focused on assessing temperature dynamics on a building's terrace by comparing a well-maintained garden area with an exposed region. Temperature and humidity sensors were deployed in both the garden and exposed areas of the terrace, as well as within rooms beneath it, to monitor hourly temperature fluctuations. The findings indicate a significant reduction in internal room temperatures in areas with rooftop gardens, ranging from 4 to 11 °C, depending on the time of year and sun's position, compared to rooms with fully exposed roof configurations. Additionally, simulation studies were performed to validate these findings, suggesting that optimizing the distribution of soil beds and plant density across the roof could yield an additional temperature reduction of 3–4 °C, resulting in an overall difference of up to 14–15 °C. The study highlights the efficacy of rooftop gardens in providing cooling effects during daylight hours and maintaining temperature parity post-sunset. Through analysis of sensor data, the research elucidates the intricate relationship between green infrastructure and thermal comfort, offering insights for energy-efficient building design and resilient urban planning. The findings underscore the potential of rooftop gardens in fostering a more comfortable, energy-efficient, and sustainable urban living environment.

54 ENVIRONMENTAL SCIENCES↗

Advancements in Heat Transfer and Fluid Mechanics (Fundamentals and Applications)

Thermo-fluid science is a foundational discipline for numerous mechanical systems, particularly in energy production and building equipment, where thermal and mechanical energy transfer play critical roles. Advancements in heat transfer and fluid mechanics have significantly enhanced these systems, driving progress in associated market sectors. For instance, evaporator and condenser coils are essential for optimizing vapor compression cycles in building equipment. Heat pumps used for space and water heating constitute a major share of building systems, with microchannel heat exchanger technology at the forefront of these innovations. It is worth mentioning that advancements in heat transfer and fluid mechanics significantly alleviate the challenge of designing energy-efficient building equipment. The development of research techniques has contributed significantly to the advancement of science; for example, in the experimental field, non-intrusive measurement techniques such as Particle Image Velocimetry (PIV) are now capable of resolving flow behavior in a 3D format for different length and time scales.

42 ENGINEERING↗

PVDeg: Enhancing Usability and AI-Driven Multi-Mechanism Degradation Modeling

PVDeg version 0.7.0, released in December 2025, introduced major enhancements to improve usability and performance. This update reorganized tutorials and tool notebooks to create a more intuitive experience, enabling users to easily follow and adapt workflows for their specific analyses. In addition to structural improvements, both the notebooks and core logic underwent significant optimization for efficiency, robustness, and style. These refinements were supported by new testing frameworks built on nbval and pytest, adherence to PEP8 standards, and extensive code refactoring, which collectively simplify onboarding for new developers. Looking ahead, version 0.8.0 will deliver advanced AI-driven capabilities. The primary focus is to further develop and automate the degradation workflow, designed to analyze PV module degradation across diverse locations and system configurations. By integrating large language models (LLMs) to scan literature and compile a comprehensive database of materials and degradation rates, this feature will enable modeling of multiple materials and mechanisms within a single, streamlined workflow. Users will be able to evaluate degradation impacts on different system architectures under varying environmental conditions, facilitating informed decisions on bill-of-materials optimization for specific deployment scenarios. These advancements position PVDeg as a powerful, user-friendly tool for accelerating PV reliability research and system design.

14 SOLAR ENERGY↗

Optimizing spin qubit coherence through materials codesign

The evolution of defect-based spin qubit systems is currently transitioning from fundamental studies and proof-of-concept demonstrations into applications in the burgeoning field of quantum technology. Within this context, new challenges emerge, in particular, the need to understand and engineer the fundamental materials that form the hardware building blocks critical for the scalability and wide-scale adoption of such technologies. While earlier discussions have often focused on qubits within idealized systems, major limitations on spin coherence and optical properties arise from effects imposed by the nonideality of the surrounding host matrix. Decoherence can stem from a variety of sources, including other qubits, nuclear spins, and parasitic point- and extended defects, which interact with the qubit via magnetic and electric fields, photons, phonons, and strain. In this article, we focus on the relevant sources and mechanisms through which decoherence occurs and provide potential mitigation strategies via the synergistic integration of first-principles simulations and materials synthesis and engineering. We aim to provide a tangible link between material properties and material functions thereby enabling materials-by-design.

ab initio simulations↗

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

In the pursuit of more efficient gas turbines, film cooling is a critical technology. This article describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to relate film-cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. Here, this article presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film-cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This article is relevant to conjugate test rigs that can measure the hot-surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced turbines↗

Fitness-for-Service Analysis of Reactor Components under Flexible Load-Following Operating Conditions

Conventional power-generation plants, including nuclear plants, have been traditionally designed to provide a steady baseload energy capacity, optimizing output efficiency while minimizing variable costs. However, the growing adoption of large-scale renewable energy-generation systems, which rely on intermittent sources such as solar and wind, has introduced more variability into the energy supply in interconnected electricity grids. As a result, the next generation of power plants needs to operate in what is known as the load-following mode, requiring flexible adjustments in electricity production to align with the energy demand on the grid. This transition from the steady baseload operation to load-following operating conditions can significantly increase the number of times various plant components are exposed to transient stresses. This increased thermo-mechanical cycling can lead to accelerated material degradation, thereby elevating the risk of premature failure of a component. It becomes imperative to conduct a comprehensive analysis of fatigue, creep-fatigue, and stress corrosion cracking life, to assess the resilience of the various engineering components under these flexible load-following operating conditions. This study aims to develop a comprehensive numerical model of a light-water reactor pressure vessel (RPV) to investigate its degradation under various operating scenarios. This coupled thermo-mechanical finite element analysis evaluated the stress response of the RPV caused by considering fluctuations in thermal and mechanical loads caused by the varying pressure and temperature occurring during the load-following operation. Critical locations on the RPV are subsequently identified based on the stress response. The stress intensity factors for the postulated flaws at those locations are then calculated, followed by an evaluation of the reactor's life in accordance with the ASME Boiler and Pressure Vessel Code Section XI. This comprehensive life assessment covers a number of transients expected during the flexible load-following operation, providing invaluable insights into the RPV's structural integrity. Moreover, the development methodology can be adapted to other reactor components, as well as components of conventional power stations that are affected by varying operating conditions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Simplified Model and Approach to Transform Infrared Surface Temperature to Film Effectiveness in a Conjugate Heat Transfer Experiment

This paper describes a simplified engineering model based on a one-dimensional thermal resistance network. The model is used to develop a new method to relate film cooling effectiveness and heat transfer augmentation to local overall cooling effectiveness in a conjugate flat plate experiment. This paper presents experimental proof-of-concept data to demonstrate the potential for this model. In contrast to previous approaches, neither the wall heat flux nor the adiabatic wall temperature is required to estimate the local film cooling performance parameters. The model predicts surface temperatures that are within the experimental uncertainties over the range for which the model is trained, and to within five percent when the model is extrapolated to higher coolant channel Reynolds numbers. This paper is relevant to conjugate test rigs that can measure the hot surface temperature distribution with and without film cooling. This information may also be relevant to designers as a method to approximate surface temperatures or used as an approximate heat transfer model for optimization studies.

advanced gas turbines↗

Recyclable Design for Retaining High Solar Absorptivity of the Media in CSP

Efficient thermal energy storage is pivotal to lowering the levelized cost of electricity (LCOE) for Concentrating Solar Power (CSP) plants. In solid-particle systems, however, prolonged high-temperature service degrades particle solar absorptivity, eroding overall efficiency. This project demonstrates a hydrogen-assisted recovery process that reliably restores absorptivity to >90 %, offering a practical route to sustain long-term CSP performance. Bench-scale investigations mapped the reduction kinetics of optically faded particles across hydrogen concentrations, temperatures, and residence times. Coupling mass-spectrometric monitoring with machine-learning optimization minimized energy demand while maximizing absorptivity gain. The resulting process window—moderate hydrogen partial pressures, 15–30 min dwell times, and temperatures well below initial calcination levels—cuts energy consumption well below that of incumbent re-blackening methods. A prototype recovery reactor processed multiple 2 kg batches with repeatable outcomes, confirming scalability and operational robustness. Integrated techno-economic analysis indicates material and operating cost reductions exceeding 15 % relative to conventional particle replacement or chemical re-coating, translating directly into lower LCOE for next-generation CSP facilities. By uniting fundamental reaction-kinetics insight with pragmatic engineering, this work advances the solid-particle pathway, delivering a cost-effective, field-deployable solution to one of CSP’s key durability challenges and strengthening the commercial outlook for high-temperature renewable power.

14 SOLAR ENERGY↗

Secondary electron emission for reticulated carbon foam surfaces using direct measurements and spectroscopic analysis

This study investigates secondary electron emission (SEE) characteristics of reticulated foams using direct measurements and analytical modeling. Total SEE was quantified, revealing suppression of up to 44% in carbon foam structures compared to planar graphite surfaces. An optimal geometric configuration was identified and supported by analytical models. SEE angular dependence experiments showed diverse behaviors: fiber-like behavior and directional dependence for pore and ligaments on the mm scale, with fuzz-like characteristics when the foam features are between 10–100 µm. Electron energy analyzer measurements showed that carbon foams preferentially suppress inelastic backscattered electrons (BSEs) more so than true secondary electrons (SEs). The analysis indicated a larger fraction of low-energy SE generation in foams compared to flat surfaces due to increased emission from curved fiber ligaments and tertiary SEs from high-energy BSEs. These findings have implications for design and optimization of materials with tailored electron emission properties for applications like plasma-facing components, spacecraft materials, and accelerator surfaces.

Auger↗

Stakeholder-guided holistic, Adaptive Framework for enhancing community Energy Resilience (SAFER) (Final Technical Report)

The Stakeholder-guided holistic, Adaptive Framework for enhancing community Energy Resilience (SAFER) project advances resilience science and engineering by addressing challenges in rural Kansas communities where aging infrastructure, extreme weather, and socioeconomic disparities heighten vulnerability to energy disruptions. Traditional approaches often focus on technical performance while overlooking community concerns and priorities. SAFER responds by integrating community perspectives with advanced analytical frameworks to create a holistic model for measuring and improving resilience. Project objectives included developing novel resilience metrics, advancing modeling frameworks that capture interdependencies across infrastructures, and embedding community-centric indicators directly into planning processes for distributed energy resources. The key technical innovations included the creation of self-organizing map (SOM)-based indices for objective resilience quantification, hetero-functional graph theory (HFGT) models linking power, water, transportation, and community assets, and graph neural network (GNN) tools for identifying critical nodes in complex systems. Community-centric energy planning was demonstrated through optimal siting and sizing of (photovoltaic) PV and battery storage, ensuring resilience enhancements also addressed energy burden and energy insecurity. SAFER engaged community partners in Dodge City and Ford County through surveys, focus groups, and workshops, generating more than 600 responses that established baseline measures of energy burden, financial insecurity, and willingness-to-pay to avoid outages. This data, organized in terms of a community capitals framework, informed the development of weighted reliability indices that better reflect community costs than traditional utility metrics. SAFER’s GNN-based critical node identification framework identified expert-labelled critical nodes with over 99% accuracy, while also uncovering additional functionalities essential for proactive resilience planning. The project’s models demonstrated that optimal PV and storage deployment could improve resilience indices by over 11 percent, with dispatch strategies further enhancing outcomes, confirming both the technical effectiveness and economic feasibility of these approaches. Through its combined emphasis on rigorous modeling, community-focused planning, and community engagement, SAFER advances the state of resilience research while delivering direct benefits to rural communities. The project provides tools, guidelines, and resilience heatmaps that help utilities, local governments, and residents better anticipate disruptions, prioritize investments, and strengthen the capacity to withstand and recover from energy-related hazards. Furthermore, the developed HFG and GNN frameworks are designed for transferability, allowing them to be adapted for resilience planning in other communities with minimal retraining. This inductive learning capability provides a scalable pathway to extend the SAFER project’s impact. Thus, creating a foundation for a nationally applicable model of infrastructure resilience. Additionally, the HFG can also be extended to include other FEMA community lifelines.

14 SOLAR ENERGY↗

Level-set topology optimization with PDE generated conformal meshes

This paper presents a level-set topology optimization approach that uses conformal meshes for the analysis of the displacement field. The structure’s boundary is represented by the iso-contour of a level-set field discretized on a fixed background design mesh. The conformal mesh is updated for each design iteration via a PDE based mesh morphing process that identifies the set of facets in the background mesh that are homeomorphic to the boundary and relaxes the homeomorphic mesh to conform to the structure’s boundary and ensure high element quality. The conformal mesh allows for a more accurate computation of the response versus density and some level-set based methods which interpolate material properties using the volume fraction. Numerical examples illustrate the proposed approach by optimizing linear-elastic two- and three-dimensional structures, wherein insight into the performance of the mesh morphing process is provided. The examples also highlight the scalability of the approach.

42 ENGINEERING↗

Bypassing the yellow phase for extremely stable formamidinium lead iodide perovskite solar cells

INTRODUCTION Formamidinium lead iodide (FAPI) emerged as an ideal material for single-junction perovskite solar cells owing to its near optimal bandgap of 1.45 to 1.5 eV and outstanding thermal stability. However, the photoactive cubic α-phase (3C-FAPI) of FAPI is structurally unstable and undergoes a reconstructive phase transition to the nonperovskite yellow hexagonal δ-phase (2H-FAPI) at ambient temperature. The phase reconstruction from 3C-FAPI to 2H-FAPI could be prevented by alloying methylammonium (MA) or Cs or both at the A-site and Br at the halide site, but this limits long-term durability owing to phase segregation or materials instability. Addressing these challenges requires a rational design strategy to stabilize 3C-FAPI by restricting lattice reconstruction without compromising thermal stability. RATIONALE Two main strategies have emerged to improve the phase stability and film quality of FAPI. Here, the first is a lattice-templating approach, which enables the slow formation of perovskite but it eventually degrades through the formation of yellow phases. The second approach, which has been widely explored, involves additive engineering, using alkyl ammonium halide or mostly chloride-based additives, which provide better control over the crystallization route. However, the FAPI films fabricated using these additives are often alloyed and compromise long-term stability. Moreover, the exact role of Cl has been unclear and speculative, specifically when Cl-based additives are used. Even after using a high additive concentration, the incorporation of Cl in perovskite lattice is rare. RESULTS Guided by synergistic modeling and experimental studies, we developed a coadditive strategy using 15 mol % FACl and 0.5 mol % BA 2 PbI 4 perovskites in combination (where BA is butylammonium) to enable a highly oriented (100) Cl-doped FAPI film with exceptional durability. Synchrotron-based in situ wide-angle x-ray scattering revealed a favorable transition for the coadditive-treated FAPI (FAPI-CA) to the corner-sharing 3C black phase through a progressive transformation through the 2H, 4H, 6H, and 8H phases. Moreover, solid-state 35 Cl nuclear magnetic resonance (NMR) revealed Cl incorporation in the perovskite lattice and, as predicted by modeling, indicated that Cl plays a key role in altering the energetics of both the formation and degradation pathways. The Cl-doped perovskite can completely bypass the expected and energetically favorable degradation pathway via the yellow phase or the 2H-PbI 2 phase. Instead, it undergoes degradation only upon exposure to harsh conditions such as 15-sun illumination and 90°C through the energetically uphill 3R-PbI 2 phase path. A p-i-n device fabricated with FAPI-CA film demonstrated a power conversion efficiency (PCE) of 25.1% with an average of 24.1% (40 devices). The notable film stability translated to other devices and retained 98% of its initial PCE under open-circuit conditions at 85° ± 5°C for 1200 hours. CONCLUSION Our study highlights the decisive role of chloride in regulating both the formation and degradation pathways. This regulation is critical for creating a perovskite film with commercially relevant durability.

Garai, Rabindranath [Rice Univ., Houston, TX (Unit↗

Progressive transfer learning for advancing machine learning-based reduced-order modeling

Abstract To maximize knowledge transfer and improve the data requirement for data-driven machine learning (ML) modeling, a progressive transfer learning for reduced-order modeling (p-ROM) framework is proposed. A key concept of p-ROM is to selectively transfer knowledge from previously trained ML models and effectively develop a new ML model(s) for unseen tasks by optimizing information gates in hidden layers. The p-ROM framework is designed to work with any type of data-driven ROMs. For demonstration purposes, we evaluate the p-ROM with specific Barlow Twins ROMs (p-BT-ROMs) to highlight how progress learning can apply to multiple topological and physical problems with an emphasis on a small training set regime. The proposed p-BT-ROM framework has been tested using multiple examples, including transport, flow, and solid mechanics, to illustrate the importance of progressive knowledge transfer and its impact on model accuracy with reduced training samples. In both similar and different topologies, p-BT-ROM achieves improved model accuracy with much less training data. For instance, p-BT-ROM with four-parent (i.e., pre-trained models) outperforms the no-parent counterpart trained on data nine times larger. The p-ROM framework is poised to significantly enhance the capabilities of ML-based ROM approaches for scientific and engineering applications by mitigating data scarcity through progressively transferring knowledge.

97 MATHEMATICS AND COMPUTING↗