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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 127 records · Page 7

Reinforcement Learning for feedback-enabled cyber resilience

The rapid growth in the number of devices and their connectivity has enlarged the attack surface and made cyber systems more vulnerable. As attackers become increasingly sophisticated and resourceful, mere reliance on traditional cyber protection, such as intrusion detection, firewalls, and encryption, is insufficient to secure the cyber systems. Cyber resilience provides a new security paradigm that complements inadequate protection with resilience mechanisms. A Cyber-Resilient Mechanism (CRM) adapts to the known or zero-day threats and uncertainties in real-time and strategically responds to them to maintain the critical functions of the cyber systems in the event of successful attacks. Feedback architectures play a pivotal role in enabling the online sensing, reasoning, and actuation process of the CRM. Reinforcement Learning (RL) is an important gathering of algorithms that epitomize the feedback architectures for cyber resilience. It allows the CRM to provide dynamic and sequential responses to attacks with limited or without prior knowledge of the environment and the attacker. In this work, we review the literature on RL for cyber resilience and discuss the cyber-resilient defenses against three major types of vulnerabilities, i.e., posture-related, information-related, and human-related vulnerabilities. Here we introduce moving target defense, defensive cyber deception, and assistive human security technologies as three application domains of CRMs to elaborate on their designs. The RL algorithms also have vulnerabilities themselves. We explain the major vulnerabilities of RL and present develop several attack models where the attacker target the information exchanged between the environment and the agent: the rewards, the state observations, and the action commands. We show that the attacker can trick the RL agent into learning a nefarious policy with minimum attacking effort. The paper introduces several defense methods to secure the RL-enabled systems from these attacks. However, there is still a lack of works that focuses on the defensive mechanisms for RL-enabled systems. Last but not least, we discuss the future challenges of RL for cyber security and resilience and emerging applications of RL-based CRMs.

97 MATHEMATICS AND COMPUTING↗

Enabling machine learning-ready HPC ensembles with Merlin

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows, heterogeneous machine architectures, parallel file systems, and batch scheduling, care must be taken to facilitate this analysis in a high performance computing (HPC) environment. Here, we present Merlin, a workflow framework to enable large ML-friendly ensembles of scientific HPC simulations. By augmenting traditional HPC with distributed compute technologies, Merlin aims to lower the barrier for scientific subject matter experts to incorporate ML into their analysis. As a producer–consumer workflow model, Merlin enables multi-machine, cross-batch job, dynamically allocated yet persistent workflows capable of utilizing surge-compute resources. Key features of Merlin are a flexible HPC-centric interface, low per-task overhead, multi-tiered fault recovery, and a hierarchical sampling algorithm that allows for $\mathscr{O}$(N) task execution and $\mathscr{O}$(N ln N) task queuing to ensembles of millions of tasks. In addition to Merlin’s design, we test the algorithm’s performance in an HPC center and demonstrate the ability to enqueue 40 million simulations in 100 s, with a 30 millisecond per-task overhead that is independent of ensemble size. Finally, we describe some example applications that Merlin has enabled on leadership-class HPC resources, such as the ML-augmented optimization of nuclear fusion experiments and the calibration of infectious disease models to study the progression of and possible mitigation strategies for COVID-19.

97 MATHEMATICS AND COMPUTING↗

Process control-enabled mitigation of microstructural and plastic heterogeneities in additively manufactured Grade 91 steel

Synergizing wire arc-directed energy deposition (WA-DED) additive manufacturing (AM) with particle-strengthened creep strength-enhanced ferritic (CSEF) steels enables fabrication and repair of critical power-plant components. Investigations focused on fusion-welded particle-strengthened CSEF steels, such as Grade 91 steel, have linked microstructurally heterogeneous regions—forming due to heat affected zones (HAZ)—with premature failure during elevated temperature service. Fusion-based AM, including WA-DED, likewise generates microstructurally and plastically heterogeneous regions due to spatiotemporally varying thermokinetics during deposition. However, works investigating such microstructural heterogeneities, their implications for mechanical behavior, and strategies to mitigate their formation remain scarce. This work identifies microstructurally and plastically heterogeneous regions within the WA-DED-processed Grade 91 steel. Spatial microhardness variations in the as-fabricated specimen correlate with the variation in the attributes of grain, martensitic microstructure, and precipitates across the fusion zone and HAZ. Digital image correlation-enabled tensile tests performed at 500 °C revealed pronounced deformation localization and a wave-like strain distribution, with wavelength close to the melt pool depth, indicating susceptibility of the as-fabricated components to premature creep failure. Such heterogeneity in microstructural and mechanical behavior was attributed to recurring solid-state phase transformations. Subsequently, an interlayer temperature control strategy was implemented, wherein maintaining interlayer temperature above the martensitic start temperature mitigated the heterogeneous microstructural and plastic response in the as-fabricated condition. Findings open pathways to achieving deformation-localization- and creep-resistant microstructures in WA-DED fabricated particle-strengthened CSEF steel components, reducing reliance on post-welding heat treatments—conventionally required to enhance creep resistance—and enabling on-demand, short lead-time fabrication of next-generation power-plant components.

Heat affected zones↗

Rational designs to enable 10-min fast charging and long cycle life in lithium-ion batteries

A daunting challenge in the design of lithium ion batteries (LiBs) is enabling 10-min extreme fast charging (XFC) while achieving appreciable charge acceptance and cycle life. This desirable outcome requires both a comprehensive understanding of LiB operation and aging behavior at different length scales and careful optimization. Lithium plating has been a critical bottleneck because, at XFC rates, it consumes cyclable lithium causing distinct aging and safety concerns even in moderate-loading LiBs. Here, we propose combining multiple solutions, including materials-to-electrode design-to-charging protocols, that are intended to overcome limitations in lithium-ion transport in the electrolyte phase, thus enabling 10-min XFC in LiBs. Some implemented strategies include cathode chemistry, optimized carbon binder domain in the cathode, dual layer anode design, improved separator and advanced electrolyte. Further, innovative charging protocols in moderately loading (~3 mAh/cm 2 anode/2.7 mAh/cm 2 cathode) single-layer pouch cells are proposed, together with demonstrated 10-min XFC with higher charge acceptance between 87.3 and 92.1% (or 2–2.1 mAh/cm 2 ) for 600 cycles without lithium plating. This methodical study with well-defined cells shows promise in combining multiple solution strategies to enable 10-min XFC, charting a pathway to achieve XFC in higher-loading energy-optimized LiBs.

25 ENERGY STORAGE↗

Machine learning-enabled multiscale modeling of mechanical deformation of aluminum and Al-SiC nanocomposites

A machine learning-enabled multiscale framework is developed for modeling the mechanical response of both pure metal and nanoparticle-reinforced metal matrix nanocomposites (MMNCs). Using aluminum–silicon carbide (Al-SiC) as an example MMNC, atomistic simulations reveal three distinct deformation mechanisms (i.e., defect-free, dislocation-based, and interface separation) governed by the interfaces between the Al matrix and SiC nanoparticles. As compared with single crystal Al, the lattice undergoes a more abrupt failure once the dislocation network becomes extensive and void nucleation initiates, whereas in Al-SiC, nanoparticle interfaces enable a more gradual progression of damage. These mechanisms are captured through a combined classification-regression neural network surrogate model that bridges atomic-scale insights with continuum-scale finite element analysis. Machine learning-enabled multiscale modeling of pure Al accurately predicted strain localization and confirmed by in-situ scanning electron microscopic tensile testing on perforated Al specimens. This study underscores the promise of integrating physics-informed machine learning with hierarchical modeling to capture the interface dominated phenomena and guide the design of advanced MMNCs.

Al-SiC↗

Light-Driven C(sp 3 )–C(sp 3 ) Bond Functionalizations Enabled by the PCET Activation of Alcohol O–H Bonds

Methods that enable the selective functionalization of C–C bonds offer unique opportunities for the skeletal diversification of complex molecules and provide access to unique structures without the need for de novo synthesis. While considerable advances have been made in transition-metal-based approaches, much recent work has focused on alternative strategies for C–C bond cleavage enabled by transient free radicals. In particular, alkoxy radicals derived from simple alcohols are known to significantly destabilize adjacent C–C bonds, enabling spontaneous cleavage to eject a carbon-centered radical and afford carbonyl products via β-fragmentation. Here, while this reactivity has long been recognized, its applications in synthesis have been limited, in part, by the challenges associated with generating the key alkoxy radical intermediates.

Alcohols↗

Single Component Dye-Sensitized Solar Cells Enabled by Copper Chemistry: Introduction of the Retro Cell

The possibility of utilizing a single molecule to act as both a chromophore and a redox shuttle in a new configuration of a dye-sensitized solar cell (DSSC) is investigated. This design, termed a retro cell, exploits the copper chromophore, [Cu(dsbtmp) 2 ] + (dsbtmp = bis(2,9-di(sec-butyl)-3,4,7,8- tetramethyl-1,10-phenanthroline), which has been shown to have excited state lifetimes in excess of a microsecond, enabling sensitization of TiO 2 while dissolved in solution. The oxidized chromophore can then diffuse to the counter electrode to be regenerated. This concept simplifies the device components and fabrication and eliminates a charge transfer step compared to that of traditional DSSCs. Initial investigations show the concept is viable; however, the performance is suboptimal. We have found the addition of 4-tertbutylpyridine (TBP) to the electrolyte plays a crucial role in enabling solar energy conversion. Evidence of TBP displacing one of the dsbtmp ligands in the oxidized [Cu(dsbtmp) 2 ] 2+ complex has been presented, which likely plays an important role in reducing recombination and enabling charge collection. The performance-limiting steps and routes to improved performance and viability of a retro cell are further discussed.

14 SOLAR ENERGY↗

Non-Conductive Polymers Enable Higher Ionic Conductivities and Suppress Reactivity in Hybrid Sulfide-Polymer Solid State Electrolytes

Hybrid ceramic-polymer solid state electrolytes are promising candidates to enable energy-dense lithium metal batteries by leveraging inorganic high ionic conductivity and flexible polymer mechanical properties. However, studies of hybrid electrolytes using sulfide-type inorganics such as Li3PS4 (LPS) have largely focused on combining the inorganic with commercial poly(ethylene oxide) (PEO). PEO has proven to be insufficient for use in hybrid systems because it reacts with LPS and provides a competing pathway for ion transport, therefore producing a hybrid with low conductivity. Our work shows that using nonconductive, nonpolar polyethylene (PE) in a hybrid electrolyte with LPS eliminates both polymer and inorganic degradation and remarkably exhibit higher conductivities than those containing PEO at different polymer and salt concentrations. Using tracer-exchange NMR, we observe that the nonconductive nature of PE allows for iontransport through the inorganic whereas PEO provides a separate, competing pathway for lithium transport. Furthermore, compared to pure LPS, these hybrids enable longer term lithium cycling at 60°C. Our work shows that the path to enabling conductive and stable sulfide hybrids for solid state lithium metal batteries may be through the use of nonconductive, nonreactive polymers.

batteries↗

Radicals as Exceptional Electron-Withdrawing Groups: Nucleophilic Aromatic Substitution of Halophenols Via Homolysis-Enabled Electronic Activation

While heteroatom-centered radicals are understood to be highly electrophilic, their ability to serve as transient electron-withdrawing groups and facilitate polar reactions at distal sites has not been extensively developed. Here, we report a new strategy for the electronic activation of halophenols, wherein generation of a phenoxyl radical via formal homolysis of the aryl O-H bond enables direct nucleophilic aromatic substitution of the halide with carboxylate nucleophiles under mild conditions. Pulse radiolysis and transient absorption studies reveal that the neutral oxygen radical (O • ) is indeed an extraor-dinarily strong electron-withdrawing group [σ p - (O • ) = 2.79 vs. σ p - (NO 2 ) = 1.27]. Additional mechanistic and computational studies indicate that the key phenoxyl intermediate serves as an open-shell electron-withdrawing group in these reactions, lowering the barrier for nucleophilic substitution by more than 20 kcal/mol relative to the closed-shell phenol form of the substrate. Finally, by using radicals as transient activating groups, this homolysis-enabled electronic activation strategy provides a powerful platform to expand the scope of nucleophile-electrophile couplings and enable previously challenging transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗

Auxiliary sequential deposition enables 19%-efficiency organic solar cells processed from halogen-free solvents

High-efficiency organic solar cells are often achieved using toxic halogenated solvents and additives that are constrained in organic solar cells industry. Therefore, it is important to develop materials or processing methods that enabled highly efficient organic solar cells processed by halogen free solvents. In this paper, we report an innovative processing method named auxiliary sequential deposition that enables 19%-efficiency organic solar cells processed by halogen free solvents. Our auxiliary sequential deposition method is different from the conventional blend casting or sequential deposition methods in that it involves an additional casting of dithieno[3,2-b:2’,3’-d]thiophene between the sequential depositions of the donor (D18-Cl) and acceptor (L8-BO) layers. The auxiliary sequential deposition method enables dramatic performance enhancement from 15% to over 18% compared to the blend casting and sequential deposition methods. Furthermore, by incorporating a branched-chain-engineered acceptor called L8-BO-X, device performance can be boosted to over 19% due to increased intermolecular packing, representing top-tier values for green-solvent processed organic solar cells. Comprehensive morphological and time-resolved characterizations reveal that the superior blend morphology achieved through the auxiliary sequential deposition method promotes charge generation while simultaneously suppressing charge recombination. This research underscores the potential of the auxiliary sequential deposition method for fabricating highly efficient organic solar cells using environmentally friendly solvents.

14 SOLAR ENERGY↗

Redox-enabled electronic interrogation and feedback control of hierarchical and networked biological systems

Abstract Microelectronic devices can directly communicate with biology, as electronic information can be transmitted via redox reactions within biological systems. By engineering biology’s native redox networks, we enable electronic interrogation and control of biological systems at several hierarchical levels: proteins, cells, and cell consortia. First, electro-biofabrication facilitates on-device biological component assembly. Then, electrode-actuated redox data transmission and redox-linked synthetic biology allows programming of enzyme activity and closed-loop electrogenetic control of cellular function. Specifically, horseradish peroxidase is assembled onto interdigitated electrodes where electrode-generated hydrogen peroxide controls its activity. E. coli ’s stress response regulon, oxyRS , is rewired to enable algorithm-based feedback control of gene expression, including an eCRISPR module that switches cell-cell quorum sensing communication from one autoinducer to another—creating an electronically controlled ‘bilingual’ cell. Then, these disparate redox-guided devices are wirelessly connected, enabling real-time communication and user-based control. We suggest these methodologies will help us to better understand and develop sophisticated control for biology.

59 BASIC BIOLOGICAL SCIENCES↗

AI-enabled Lorentz microscopy for quantitative imaging of nanoscale magnetic spin textures

The manipulation and control of nanoscale magnetic spin textures are of rising interest as they are potential foundational units in next-generation computing paradigms. Achieving this requires a quantitative understanding of the spin texture behavior under external stimuli using in situ experiments. Lorentz transmission electron microscopy (LTEM) enables real-space imaging of spin textures at the nanoscale, but quantitative characterization of in situ data is extremely challenging. Here, we present an AI-enabled phase-retrieval method based on integrating a generative deep image prior with an image formation forward model for LTEM. Our approach uses a single out-of-focus image for phase retrieval and achieves significantly higher accuracy and robustness to noise compared to existing methods. Furthermore, our method is capable of isolating sample heterogeneities from magnetic contrast, as shown by application to simulated and experimental data. This approach allows quantitative phase reconstruction of in situ data and can also enable near real-time quantitative magnetic imaging.

36 MATERIALS SCIENCE↗

A probabilistic graphical model foundation for enabling predictive digital twins at scale

A unifying mathematical formulation is needed to move from one-off digital twins built through custom implementations to robust digital twin implementations at scale. This work proposes a probabilistic graphical model as a formal mathematical representation of a digital twin and its associated physical asset. We create an abstraction of the asset–twin system as a set of coupled dynamical systems, evolving over time through their respective state spaces and interacting via observed data and control inputs. The formal definition of this coupled system as a probabilistic graphical model enables us to draw upon well-established theory and methods from Bayesian statistics, dynamical systems and control theory. The declarative and general nature of the proposed digital twin model make it rigorous yet flexible, enabling its application at scale in a diverse range of application areas. Here, we demonstrate how the model is instantiated to enable a structural digital twin of an unmanned aerial vehicle (UAV). The digital twin is calibrated using experimental data from a physical UAV asset. Its use in dynamic decision-making is then illustrated in a synthetic example where the UAV undergoes an in-flight damage event and the digital twin is dynamically updated using sensor data. The graphical model foundation ensures that the digital twin calibration and updating process is principled, unified and able to scale to an entire fleet of digital twins.

42 ENGINEERING↗

Employing Technology to Enable Remote Research Charrettes as a Method for Engaging Industry and Uncovering Best Practices: A Novel Approach for a Post-COVID-19 World

Methods to collect data in construction engineering and management (CEM) research are evolving, informed by recent technological advancements. One such method is research charrettes that allow effective interactions and knowledge sharing between expert industry practitioners and academic researchers, all colocated in a single venue, enabling rich data collection and live communication. A pivot point in technological evolution occurred with the COVID-19 pandemic, forcing a global shift to remote work. Hence, planned in-person research charrettes had to shift to remote sessions, relying on virtual conferencing platforms and online data collection mechanisms. Technology-enabled charrettes have allowed the authors to collect significantly richer data sets and ensure a more diverse representation of participants, while saving tremendous amounts of time. With the continuing emergence of technological applications, the world might not go back to functioning fully in person. The authors believe remote research charrettes (RRCs) will still be used in a post-COVID-19 world because of their superior performance. This paper builds on a previous publication that described traditional research charrettes as a method to enhance CEM research a decade ago; it offers a significantly updated and improved RRC method based on the knowledge gained from transitioning a dozen in-person charrettes into RRCs. It also presents performance comparisons between RRCs and traditional charrettes by quantifying metrics indicating how RRCs are more time-efficient and cost-saving, harness more participants from more diverse locations, and enable the collection of richer data sets and four times more industry comments and expert feedback. This paper also provides guidance on the integration of technology with traditional research charrettes, hence contributing to the CEM body of knowledge.

42 ENGINEERING↗

A simple vacuum suitcase for enabling plasma facing component characterization in fusion devices

We have demonstrated a vacuum suitcase to transport samples in vacuo to a surface analysis station for characterization of tokamak plasma facing components (PFCs). This technique enables surface analysis at powerful, dedicated stations that are not encumbered by design constraints imposed on them by a tokamak. The vacuum suitcase is an alternative solution to characterizing PFCs using diagnostics that are designed and built around a tokamak. The vacuum suitcase, called the Sample Exposure Probe (SEP), features mobile ultra-high vacuum pumping. Active pumping under high vacuum enables sample transfer between the Lithium Tokamak eXperiment-β (LTX-β) and a high resolution X-ray Photoelectron Spectroscopy (XPS) system that is situated close by. A thermocouple inserted in the back of the sample head measures heat flux from the plasma during exposure, and together with a button heater, allows the sample to match the LTX-β PFCs in high temperature operations. As vacuum conditions are better during transfer and analysis than in the tokamak, less contamination is introduced to the samples. XPS scans on a dedicated analysis station enable peak identification due to higher resolution and signal to noise ratio. A similar probe could be implemented for other fusion devices. As a result, the SEP is the first vacuum suitcase implementation for fusion applications that incorporates active pumping.

47 OTHER INSTRUMENTATION↗

Enabling discovery data science through cross-facility workflows

Experimental and observational instruments for scientific research (such as light sources, genome sequencers, accelerators, telescopes and electron microscopes) increasingly require High Performance Computing (HPC) scale capabilities for data analysis and workflow processing. Next-generation instruments are being deployed with higher resolutions and faster data capture rates, creating a big data crunch that cannot be handled by modest institutional computing resources. Often these big data analysis pipelines also require near real-time computing and have higher resilience requirements than the simulation and modeling workloads more traditionally seen at HPC centers. While some facilities have enabled workflows to run at a single HPC facility, there is a growing need to integrate capabilities across HPC facilities to enable cross-facility workflows, either to provide resilience to an experiment, increase analysis throughput capabilities, or to better match a workflow to a particular architecture. In this paper we describe the barriers to executing complex data analysis workflows across HPC facilities and propose an architectural design pattern for enabling scientific discovery using cross-facility workflows that includes orchestration services, application programming interfaces (APIs), data access and co-scheduling.

Antypas, Katerina B.↗

Moving Target Defense Routing for SDN-enabled Smart Grid

The increasing attack surface area in the smart grid communication networks is making the grid more susceptible to cyber attacks that can lead to instability of the grid and even blackouts. While there are multiple types of cyber attacks that can impact the grid, Denial of Service (DoS) attacks are relatively easier to inject as they require lesser knowledge about the system as compared to data integrity attacks. Various research works showcase methods to prevent or mitigate the impacts of DoS attacks in the smart grid but the research still lacks in demonstrating the feasibility and efficacy of the solutions in a real-world environment. In this paper, we propose a Moving Target Defense (MTD)-enabled Software Defined Network (SDN) for the Smart Grid communication implemented on a Hardwarein- the-Loop (HIL) Testbed. We showcase the implementation of the proposed architecture of MTD-enabled SDN using Mininet 2.3.0 which enables communication between the physical grid and the control center. The results show the advantages of using MTD based on SDN for the wide-area network (WAN) with much lower packet drop percentages in the case of MTD-based routing in the SDN WAN. Index Terms—SDN,

97 MATHEMATICS AND COMPUTING↗