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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Elucidate the Thermal Degradation Mechanism of Y6‐Based Organic Solar Cells by Establishing Structure‐Property Correlation

Abstract Organic solar cells (OSCs) achieved performance booming benefiting from the emerging of non‐fullerene acceptors, while inadequate device stability hampers their further application. At present, the prevalent belief attributes the inevitable thermal degradation of OSC device to morphological instability caused by excessive phase separation and crystallization in the active layer during device operation. However, it is inapplicable for state‐of‐art Y6‐based devices which strongly degrade before large‐scale morphology change. Herein, an alternative degradation mechanism is elucidated wherein molecular orientation change and demixing induced performance degradation in Y6‐based devices. Distinct from IT‐4F‐based counterpart, Y6‐based devices suffer severe thermal degradation dominated by open‐circuit voltage (V OC ) and fill factor (FF) losses. TheV OC loss is attributed to molecular orientation transition of polymer donors from edge‐on to face‐on, leading to a strong built‐in potential reduction and increase in non‐radiative loss due to energy level shifting. As forFFdecay, discontinuous acceptor phases result in electron mobility decrease by over orders of magnitude, originating from the increased molecular stacking and phase separation. This work reveals the thermal degradation mechanism for Y6‐based devices and correlates the photoelectric properties with morphology instability, which will offer guidance for improving the stability of high‐performance OSCs.

Chemistry↗
DOE OSTI2024

The black hole interior from non-isometric codes and complexity

Quantum error correction has given us a natural language for the emergence of spacetime, but the black hole interior poses a challenge for this framework: at late times the apparent number of interior degrees of freedom in effective field theory can vastly exceed the true number of fundamental degrees of freedom, so there can be no isometric (i.e. inner-product preserving) encoding of the former into the latter. In this paper we explain how quantum error correction nonetheless can be used to explain the emergence of the black hole interior, via the idea of “non-isometric codes protected by computational complexity”. We show that many previous ideas, such as the existence of a large number of “null states”, a breakdown of effective field theory for operations of exponential complexity, the quantum extremal surface calculation of the Page curve, post-selection, “state-dependent/state-specific” operator reconstruction, and the “simple entropy” approach to complexity coarse-graining, all fit naturally into this framework, and we illustrate all of these phenomena simultaneously in a soluble model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

U-net architected deep material network training with microstructure local field information

The Deep Material Network (DMN) has recently emerged as a powerful reduced-order modeling framework for simulating the mechanical response of heterogeneous materials such as composites. Unlike most data-driven approaches that directly learn a material’s response under prescribed loading, the DMN acts as a homogenization operator, learning the kinematic constraints and mechanical interactions of the underlying microstructure. However, traditional DMN training relies exclusively on homogenized effective properties derived from Direct Numerical Simulations (DNS), discarding the rich local field data that govern microstructural interactions. In this work, we extend the DMN framework to incorporate such local field information into the offline training process. Utilizing a U-Net architecture, we augment the DMN training objective to include the first and second statistical moments of the local stress fields obtained from linear DNS. This ensures that the learned network topology not only fits the effective stiffness but also accurately reflects the internal local stress and strain partitioning of the microstructure. The results confirm that supervising the localization process during training yields a superior surrogate model, reducing local prediction errors by an order of magnitude and significantly improving generalization to unseen nonlinear constitutive behaviors compared to traditional DMNs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proton conductors for heavy-duty vehicle fuel cells

Fuel cells utilize the chemical energy of liquid or gaseous fuels to generate electricity. As fuel cells extend their territory to include heavy-duty vehicles, new demands for proton conductors, a critical component of fuel cells, have emerged. A near-term need is ensuring the chemical and mechanical stability of proton exchange membranes to enable long lifetime vehicles. Therefore, in the mid-term, achieving stable conductivity of proton conductors under hot (>100°C) and dynamic fuel cell operating conditions is desirable. In the long term, targeting high thermal stability and tolerance to water enables the utilization of high energy density liquid fuels that will increase pay-load space for heavy-duty vehicles. This article presents our perspective on these near-, mid-, and long-term targets for proton conductors of heavy-duty fuel cells.

08 HYDROGEN↗
DOE OSTI2026

ALD-Derived WO 3– x Leads to Nearly Wake-Up-Free Ferroelectric Hf 0.5 Zr 0.5 O 2 at Elevated Temperatures

Breaking the memory wall in advanced computing architectures will require complex 3D integration of emerging memory materials such as ferroelectrics─either within the back-end-of-line (BEOL) of CMOS front-end processes or through advanced 3D packaging technologies. Achieving this integration demands that memory materials exhibit high thermal resilience, with the capability to operate reliably at elevated temperatures, such as 125°C, due to the substantial heat generated by front-end transistors. However, silicon-compatible HfO 2 -based ferroelectrics tend to exhibit antiferroelectric-like behavior in this temperature range, accompanied by a more pronounced wake-up effect, posing significant challenges to their thermal reliability. Here, we report that by introducing a thin tungsten oxide (WO 3–x ) layer─known as an oxygen reservoir─and carefully tuning its oxygen content, ultrathin Hf 0.5 Zr 0.5 O 2 (5 nm) films can be made robust against the ferroelectric-to-antiferroelectric transition at elevated temperatures. This approach not only minimizes polarization loss in the pristine state but also effectively suppresses the wake-up effect, reducing the required wake-up cycles from 10 5 to only 10 at 125°C, a qualifying temperature for back-end memory integrated with front-end logic, as defined by the JEDEC standard. First-principles density functional theory (DFT) calculations reveal that WO 3 enhances the stability of the ferroelectric orthorhombic phase (o-phase) at elevated temperatures by increasing the tetragonal-to-orthorhombic phase energy gap and promoting favorable phonon mode evolution, thereby supporting o-phase formation under both thermodynamic and kinetic constraints.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic chirality

Abstract Chirality with all broken mirror symmetries matters ubiquitously from DNA functionality, vine climbing, to the piezoelectricity of quartz crystals. Magnetic chirality means chirality in spin-ordered states or (atomic-scale or mesoscopic) spin textures. Magnetic chirality does not change with time-reversal operation, and chirality prime ( $${\mathcal{C}}^\prime$$ C ′ ) means that time-reversal symmetry in addition to all mirror symmetries is broken with free spatial rotations. We will discuss a few examples of magnetic chirality and $${\mathcal{C}}^\prime$$ C ′ , and their emergent physical properties. Some of these exotic properties have been recently observed, and many of them need to be experimentally confirmed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Transparent conducting oxides: from all-dielectric plasmonics to a new paradigm in integrated photonics

During the past few years, the optics and photonics communities have renewed their attention toward transparent conducting oxides (TCOs), which for over two decades have been broadly employed for the fabrication of transparent electrodes in photovoltaic and communication technologies. This reinvigorated research curiosity is twofold: on the one hand, TCOs, with their metal-like properties, low optical absorption, and fabrication flexibility, represent an appealing alternative to noble metals for designing ultra-compact plasmonic devices. On the other hand, this class of hybrid compounds has been proved to possess exceptionally high optical nonlinearities when operating on a frequency window centered around their crossover point, the wavelength point at which the real part of the dielectric permittivity switches sign. Because TCOs are wide-bandgap materials with the Fermi level located in the conduction band, they are hybrid in nature, thus presenting both interband and intraband nonlinearities. This is the cause of a very rich nonlinear physics that is yet to be fully understood and explored. In addition to this, TCOs are epsilon-near-zero (ENZ) materials within a broad near-infrared spectral range, including the entire telecom bandwidth. In this operational window a myriad of novel electromagnetic phenomena have been demonstrated experimentally such as supercoupling, wavefront freezing, and photon doping. Furthermore, TCOs stand out among all other ENZ systems due to one fundamental characteristic, which is hardly attainable even by using structured materials. In fact, around their ENZ wavelength and for a quite generous operational range, these materials can be engineered to have an extremely small real index. This peculiarity leads to a slow-light effect that is ultimately responsible for a significant enhancement of the material nonlinear properties and is the cornerstone of the emerging field of near-zero-index photonics. In this regard, the recent history of nonlinear optics in conductive oxides is growing extremely fast due to a great number of experiments reporting unprecedentedly remarkable effects, including unitary index change, bandwidth-large frequency shift, efficient ultra-low-power frequency conversion, and many others. This review is meant to guide the reader through the exciting journey of TCOs, starting as an industrial material for transparent electrodes, then becoming a new alternative for low-loss plasmonics, and recently opening up new frontiers in integrated nonlinear optics. The present review is mainly focused on experimental observations.

42 ENGINEERING↗
DOE OSTI2023

Enrichment of H2 to CO2 ratio using formic acid as a hydrogen carrier - CRADA 581 (Abstract)

The collaboration between PNNL and OCOchem will investigate approaches to enhance the hydrogen (H2) content from a stream of H2 and carbon dioxide (CO2) gases produced in the catalytic decomposition of aqueous formic acid (FA85). OCOchem uses an electrochemical process to generate FA85 from captured CO2 using electricity from renewable resources. The FA85 is a liquid organic hydrogen carrier (LOHC) that provides the opportunity to transport and store hydrogen, in liquid form, at volumetric densities significantly greater than compressed H2 gas, i.e., 50 grams H2/liter FA. PNNL has developed and tested catalytic reactors to release H2 from LOHCs like FA and aqueous formate salts (FS). The H2 released from the LOHC can be oxidized in a proton-exchange membrane fuel cell (PEM-FC) to generate electricity with water as the only by-product. The purpose of the proposed project is to increase the purity of the hydrogen released from the LOHC to enhance the operation efficiency of the PEM FC. The PEM FC in combination with the LOHC provides an approach to demonstrate a portable generator that utilizes hydrogen as the energy carrier instead of conventional diesel generator. The ‘hydrogen generator’ can be used to supply emergency backup power and significantly reduce CO2 emissions relative to a diesel generator.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Grid-Ready Flexible Transformers for Resilient Transmission Networks

Today’s transmission networks extend for hundreds of kilometers, transferring significant amounts of electrical energy. For every country, there are sort of “back- bone” lines, where a massive failure of transformers would create serious challenges to sustain a reliable energy supply. Natural phenomena and human driven actions could be triggers of such catastrophic events. For large utilities, or groups of utilities, it would be highly convenient to count with “flexible transformers”, which could be used as replacements for different voltage levels and with impedance adjustable to match optimum local requirements of impacted substations. Currently applied “emergency transformers” are fixed-impedance devices. In this contribution, a new concept of flexible, “future-grid ready” type of power transformers, specially devised for transmission networks is explained. This transformer has adjustable impedance features, which could be on-line operated. The concept has been proven to be functional and stable in the factory lab and in the field, by means of a prototype autotransformer of of 100 MVA, 165/69 Kv.

impedance of transformers↗
DOE OSTI2023

An Agenda for Multimodal Foundation Models for Earth Observation

Archives of remote sensing (RS) data are increasing swiftly as new sensing modalities with enhanced spatiotemporal resolution become operational. While promising new breakthroughs, the sheer volume of RS archives stretches the limits of human analysts and existing AI tools, as most models are: i) limited to single data modalities; ii) task-specific; iii) heavily reliant on labeled data. The emerging Foundation Models (FMs) have the potential to address these limitations. Trained on vast unlabeled datasets through self-supervised learning, FMs enable generic feature extraction that facilitate specialization to a wide variety of downstream tasks. This paper describes a vision towards an FM for multimodal Earth Observation data (FM4EO), discussing key building blocks and open challenges. We put particular emphasis on multimodal reasoning, a topic underexplored in EO. Our ultimate goal is a practical path toward FM4EO with capacity to unlock breakthroughs in few-shot learning scenarios, multimodal geographic knowledge integration, synthesis, and hypothesis generation.

Ambrozio Dias, Philipe↗
DOE OSTI2020

Nanometer-Scale Correlations in Aqueous Salt Solutions

The intermediate-range (1–4 nm) correlation of cations, an- ions, and water in aqueous alkaline earth salt solutions is measured using synchrotron X-ray diffraction. We differentiate from the entire solution structure factor, S(Q), a separate region at low Q (<1 °A-1) containing local diffraction maxima (pre-peaks) that indicate nanometer-scale oscillatory behavior. These features are quantitatively reproduced with classical molecular dynamics simulations. At high concentrations, the pre-peaks emerge from correlations arising from existence of small quasi close-packed lattice- like structures comprised of cation hydration spheres. We also analyze the concentration dependence of the pre-peak and discuss the overall results in light of the rich literature dealing with intermediate-range correlations underlying universal phenomena in concentrated electrolytes. The authors were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the U.S. Department of Energy under Contract No. DE-AC05-76RL01830. Computing resources were generously allocated by PNNL's Institutional Computing program. DOE Contract No. DEAC02- 06CH11357 supports operation of the Advanced Photon Source at Argonne National Laboratory.

Chemical physics, nucleation, Madelung potential↗
DOE OSTI2023

Multi-Unit Dwelling Plug-in EV Charging Innovation Pilots (Final Report)

Nearly one-third of residences in the U.S. are multi-unit dwellings (MUDs), e.g., apartments and condominiums, and MUDs with five or more units account for approximately 45% of rental households. While 80% of EV charging takes place at home, less than 5% of home charging takes place at MUDs. With public electric vehicle (EV) charging still underdeveloped, lack of access to reliable home charging is a major barrier to EV adoption for MUD residents. Challenges to siting electric vehicle supply equipment (EVSE) at MUDs include the high upfront cost of EVSE installation, physical and/or electrical infrastructure constraints, a lack of clear incentives for property managers to invest in installing EV charging for tenants, and a limited number of EV charging service providers that offer solutions adapted to the unique needs of MUDs. Through award DE-EE0008473 from the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE), Center for Sustainable Energy (CSE), Energetics, and Forth, along with a diverse team of partners, led a three-year project to address barriers to EV charging at MUDs by developing an online toolkit geared toward residents, homeowner associations (HOAs), and property managers. The project, referred to as Vehicle Charging Innovations – Multi-Unit Dwellings (VCI-MUD project), engaged stakeholders across the country to identify real and perceived barriers to EV charging at MUDs and explored innovative technologies that attempt to alleviate the identified barriers. Over the course of three and a half years, the project conducted 60 interviews with industry stakeholders, compiled findings in an easy-to-use toolkit, and disseminated the toolkit across national, regional, state, and local channels. Key findings and outcomes of the VCI-MUD project include: Identifying six primary barriers to the installation of EV charging at MUDs; Developing five fact sheets and eight case studies highlighting innovative charging solutions to address barriers, including real-world operational and financial data; Developing a user-friendly, online empowerment toolkit with five important points for “making your pitch” to support EV charging to assist residents, property managers, building managers, and HOAs explore options for MUD charging. The VCI-MUD online toolkit was designed with replicability in mind. It includes general tools and guides to evaluate EV charging demand, gauge readiness for EV charging installation, and develop actionable plans. The fact sheets and case studies highlight the diversity of emerging MUD EV charging solutions, featuring different geographic and structural installation scenarios and providing interested parties with a menu of options, rather than prescribing a one-size-fits-all solution. The following resources are included in the toolkit to provide MUD stakeholders with all the information needed to navigate EV charging installation at their MUD location: Empowerment Toolkit – Easy-to-read FAQ overview, stakeholder roles and responsibilities, and additional resources for MUD EV charging installations; Charging Basics – Glossary of terms and descriptions of charging features, installation and operating expenses; EV Charging Survey Templates – Resident-to-Resident, Property Manager-to-Resident and HOA-to-Resident template letters with pre-populated template questions; Technology Selection Tool – Charging barrier fact sheets and case study examples; Installation Checklist – Submittal document requirements for EVSE installations; MUD Building Self-Evaluation Survey – Self-guided evaluation of potential barriers to EV charging installation at MUD locations; Curbside Resources – Case studies and fact sheets for curbside charging options; Find a Certified Electrician – Approved list of certified EV charging installers; “Right-to-Charge” State Legal References – Legal requirements for charging equipment at MUD locations. The online toolkit was promoted extensively in the final six months of the project and will continue to be disseminated by the Clean Cities Coalitions and other partners after the end of the VCI-MUD project to encourage, support, and demonstrate viable solutions for vehicle charging infrastructure in MUDs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Decarbonization Dilemmas: Deliberating Difficult Decisions in Laboratory Design

Dive into the depths of design and decision-making, while we discuss the decarbonization of laboratory buildings! Delve into the dense domain of laboratory design and operations, where every development presents a diverse array of dilemmas and delights. Join us for these dynamic sessions focused on decoding the secrets of sustainable success. Dig deep into the dynamic world of heat pump designs and the delicate balance of heating and cooling loads. Debate between constant and variable fume hood designs, where these decisions determine outcomes. Discover the divergent paths of HVAC system implementation, from the deployment of chilled beams to the diverse array of different terminal unit types. But don't delay; decisive action is demanded for these goals! Dare to dream of decarbonization as we direct discussions on retrofitting existing building stock versus innovative new design approaches. Delve into the depths of debate and emerge with a decisive strategy for sustainable success. Discuss recent discoveries in development from experts associated with existing laboratory buildings with decarbonization goals. These insights and lessons learned will help determine the path forward in our industry's drive for decarbonization designs. Decarbonization is no easy task, but with determination, dedication, and devotion, we can defy the odds and forge a brighter future for laboratory design and operations. Let's dare to decarbonize together!

decarbonization↗
DOE OSTI2024

Photocatalytic Semi‐Hydrogenation of Acetylene to Polymer‐Grade Ethylene with Molecular and Metal–Organic Framework Cobaloximes

Abstract The semi‐hydrogenation of acetylene in ethylene‐rich gas streams is a high‐priority industrial chemical reaction for producing polymer‐grade ethylene. Traditional thermocatalytic routes for acetylene reduction to ethylene, despite progress, still require high temperatures and high H 2 consumption, possess relatively low selectivity, and use a noble metal catalyst. Light‐powered strategies are starting to emerge, given that they have the potential to use directly the abundant and sustainable solar irradiation, but are ineffective. Here an efficient, >99.9% selective, visible‐light powered, catalytic conversion of acetylene to ethylene is reported. The catalyst is a homogeneous molecular cobaloxime that operates in tandem with a photosensitizer at room temperature and bypasses the use of non‐environmentally friendly and flammable H 2 gas feed. The reaction proceeds through a cobalt‐hydride intermediate with ≈100% conversion of acetylene under competitive (ethylene co‐feed) conditions after only 50 min, and with no evolution of H 2 or over‐hydrogenation to ethane. The cobaloxime is further incorporated as a linker in a metal–organic framework; the result is a heterogeneous catalyst for the conversion of acetylene under competitive (ethylene co‐feed) conditions that can be recycled up to six times and remains catalytically active for 48 h, before significant loss of performance is observed.

Stone, Aaron E. B. S.↗
DOE OSTI2021

Quantum space, quantum time, and relativistic quantum mechanics

We treat space and time as bona fide quantum degrees of freedom on an equal footing in Hilbert space. Motivated by considerations in quantum gravity, we focus on a paradigm dealing with linear, first-order Hamiltonian and momentum constraints that lead to emergent features of temporal and spatial translations. Unlike the conventional treatment, we show that Klein-Gordon and Dirac equations in relativistic quantum mechanics can be unified in our paradigm by applying relativistic dispersion relations to eigenvalues rather than treating them as operator-valued equations. With time and space being treated on an equal footing in Hilbert space, we show symmetry transformations to be implemented by unitary basis changes in Hilbert space, giving them a stronger quantum mechanical footing. Global symmetries, such as Lorentz transformations, modify the decomposition of Hilbert space; and local symmetries, such as U(1) gauge symmetry are diagonal in coordinate basis and do not alter the decomposition of Hilbert space. Here, we briefly discuss extensions of this paradigm to quantum field theory and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Thermally Evaporated Naphthalene Diimides as Electron Transport Layers for Perovskite Solar Cells

Thermally evaporated organic electron transport layers (ETLs) have the potential to enable high-performance and scalable perovskite solar cells (PSCs). Among these, naphthalene diimide (NDI)-based ETLs are a promising family of materials that exhibit the optoelectronic properties, ambient stability and versatility required of high-performance ETLs. Here, we synthesized five NDI derivatives with varying functional groups and identified the two most promising candidates for evaluating the impact of molecular structure on processability via thermal evaporation. While phosphonic acid functionalization was shown to introduce thermal instability, leading to chemical changes during evaporation, NDI-bis N-phenyl-bromide (NDI-(PhBr) 2 ) emerged as a promising ETL candidate. NDI-(PhBr) 2 demonstrated excellent compatibility with the thermal evaporation process and enabled PSCs with power conversion efficiencies (PCEs) of 15.6%, surpassing all previously reported PSCs containing thermally evaporated NDI ETLs. Furthermore, NDI-(PhBr) 2 exhibited excellent operational stability, retaining 75% of the initial PCE after 150 h of operation under continuous illumination at 65 °C. These results highlight the potential of NDI-based ETLs for advancing the scalability and performance of PSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗
DOE OSTI2023

High-entropy electrolytes in boosting battery performance

Abstract Entropy, once overlooked, is an essential aspect of electrolytes. Recently emerged high-entropy electrolytes with multiple components provide vast compositional space and interfacial chemistry possibilities for electrolyte design. It is noteworthy that high-entropy electrolytes exhibit extraordinarily high ionic conductivity at low temperatures, thereby creating a new direction for batteries to operate at ultra-low temperatures. This commentary discusses the underlying mechanism, challenges encountered, and potential solutions of high-entropy electrolyte design in the hope of sparking future research in this subject.

Xu, Jijian (ORCID:0000000177270488)↗