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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 811 records · Page 45

Ion-Exchange Membrane-Centric Durability Testing and Degradation Characterization for Industry-Relevant CO 2 Reduction

Electrochemical CO 2 reduction is a promising conversion process for producing value-added fuels and chemicals from electricity and CO 2 as a sustainable carbon feedstock to domestically produce fuels and chemicals from industrial waste. Having reached industrially viable performance metrics with small-scale CO 2 electrolysis cells, the field must now increasingly focus on extending the device durability of large stacks to achieve equivalent metrics for 35,000+ hours to decrease maintenance and capital costs. Reported device lifetimes have increased in recent years, with the longest stability studies for CO, ethylene, and formic acid production being published in 2024–2025 with operation times of 4500, 1000, and 5200 h, respectively. Unfortunately, significant extension of the device durability is still required. Here, we provide an overview of ion-exchange membranes (IEMs) and provide insight into the variety of degradation mechanisms that must be overcome to enable the community to meet durability targets. In an effort to accelerate the extension of device lifetimes, we propose a general approach for characterizing CO 2 electrolysis cell degradation before and after durability testing to better elucidate the mechanisms and failure modes of IEMs in zero-gap cells. Furthermore, we encourage the adoption of operando characterizations in tandem with accelerated stress and durability tests, postulating that their combined applications will be increasingly valuable. We hope that this perspective motivates future durability studies to evaluate degradation across the entire electrolysis cell.

09 BIOMASS FUELS↗

SiO 2 Is Wasted Space in Single-Nanometer-Scale Silicon Nanoparticle-Based Composite Anodes for Li-Ion Electrochemical Energy Storage

The electrode processing conditions of silicon-based composite anodes play a pivotal role in the resulting interfacial chemical speciation and, thus, the electrochemical cycling behavior of the electrode. Systematically investigating how small chemical changes to the surface of the silicon nanoparticle (NP) affect larger, electrode-level properties is a strategy that will inform design principles to maximize electrode energy density and extend electrode lifetime. Here, we incorporate silicon nanoparticles (NPs) with an average diameter of 5.5 nm synthesized from the gas phase through a nonthermal plasma method into composite anode half-cell coin cells. We perform chemistry to functionalize the native hydride-terminated silicon NP surface with N-methylpyrrolidone (NMP) to improve slurry properties and reduce the silicon reactivity prior to composite electrode fabrication. We construct composite electrodes from these silicon NPs and observe an 86% capacity retention over 100 cycles at a rate of C/5, with an initial silicon specific capacity of 2600 mAh/g. We expose the same Si NPs to water that completely oxidizes these small-diameter NPs to SiO 2 and find that the SiO 2 NPs in the same electrode configuration exhibit no obvious lithium alloying capacity in the electrochemical potential range of lithium silicide alloy formation. As this result stands in contrast to existing literature, we provide a discussion on the origin of the discrepancies.

25 ENERGY STORAGE↗

Molecular Additive Engineering for Process-Humidity Robustness and Reproducible Fabrication of Perovskite Solar Cells and Modules

The commercialization of perovskite solar cells (PSCs) faces significant challenges due to their sensitivity to environmental humidity, which compromises film crystallization and device stability. Here, we introduce diphenylvinylphosphine (DPVP) as a Lewis base additive that enhances the performance and reproducibility of PSCs fabricated under ambient-air conditions. DPVP suppresses moisture-induced defect formation and stabilizes crystallization within realistic process-humidity ranges (20–40% relative humidity) commonly encountered in laboratory and pilot-scale manufacturing environments. It improves film uniformity, reduces trap densities, and yields highly reproducible device performance, enabling champion PCEs of 24.2% in small-area devices and 20.5% in blade-coated 12 cm 2 mini-modules. Furthermore, DPVP-assisted modules exhibit enhanced stability, retaining over 85% of their initial efficiency after 900 h of maximum power point tracking (MPPT) at 65 °C. This study demonstrates a humidity-resilient and scalable additive strategy for ambient-air perovskite photovoltaic manufacturing.

defect passivation↗

How Does the Rate of Chain Exchange Relate to Stress Relaxation in Triblock Copolymer Networks?

The relationship between macroscopic stress relaxation and molecular-level chain exchange in triblock copolymer micelles has been explored using rheology and time-resolved small-angle neutron scattering (TR-SANS), marking the first measurements of chain exchange in concentrated triblock networks. It has long been assumed in models of transient or thermoreversible networks that the time scales for these two processes are equal. Experimentally, we find that stress relaxation occurs many orders-of-magnitude faster than chain exchange. This difference is quantitatively explained by modest dispersity in the core block that results in a slight asymmetry within any given nominally symmetric triblock. For stress relaxation to occur, only the shorter chain must pull out, while chain exchange is slowed due to the requirement of the eventual pullout of the longer block. The pullout time is extremely sensitive to the length of the core block. This mechanism is supported by measurements with an intentionally asymmetric triblock copolymer, which displays an even larger difference between the stress relaxation and chain exchange rates. These results establish a quantitative molecular-level picture of the chain dynamics associated with stress relaxation in triblock copolymer networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sol–gel based synthesis and enhanced processability of MAX phase Cr 2 GaC

MAX phases are typically prepared by high-temperature (oftentimes high-pressure) solid-state methods. In this paper, we report a new wet chemistry based synthesis technique starting from an aqueous solution of metal nitrates and citric acid to prepare MAX phase Cr 2 GaC. This solution-processable precursor mixture has the potential to be easily scaled, painted, printed or fabricated onto supports – an advantage that is demonstrated by the formation of hollow carbon microspheres which are decorated with Cr 2 GaC particles. A small amount of chromium carbide and oxide remains in the product, however, the amount of the latter can be reduced by a larger excess in citric acid in the precursor gel. The transformation mechanism of the initial amorphous gel into highly crystalline and anisotropic MAX phase particles is investigated by detailed thermal analysis. Transmission electron microscopy studies are conducted to elucidate the microstructure of the sol–gel-prepared particles as well as the decorated hollow microspheres. From magnetic susceptibility measurements, the density of states at the Fermi level is deduced reflecting the quality of the Pauli paramagnet Cr 2 GaC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Filtering, averaging, and scale dependency in homogeneous variable density turbulence

We investigate relationships between statistics obtained from filtering and from ensemble or Reynolds-averaging turbulence flow fields as a function of length scale. Generalized central moments in the filtering approach are expressed as inner products of generalized fluctuating quantities, q ' ( ξ , x ) = q ( ξ ) - q ¯ ( x ) , representing fluctuations of a field q ( ξ ) , at any point ξ, with respect to its filtered value at x. For positive-definite filter kernels, these expressions provide a scale-resolving framework, with statistics and realizability conditions at any length scale. In the small-scale limit, scale-resolving statistics become zero. In the large-scale limit, scale-resolving statistics and realizability conditions are the same as in the Reynolds-averaged description. Using direct numerical simulations (DNS) of homogeneous variable density turbulence, we diagnose Reynolds stresses, T i j , resolved kinetic energy, kr, turbulent mass-flux velocity, a i , and density-specific volume covariance, b, defined in the scale-resolving framework. These variables, and terms in their governing equations, vary smoothly between zero and their Reynolds-averaged definitions at the small and large scale limits, respectively. At intermediate scales, the governing equations exhibit interactions between terms that are not active in the Reynolds-averaged limit. For example, in the Reynolds-averaged limit, b follows a decaying process driven by a destruction term; at intermediate length scales, it is a balance between production, redistribution, destruction, and transport, where b grows as the density spectrum develops and then decays when mixing becomes strong enough. This work supports the notion of a generalized, length-scale adaptive model that converges to DNS at high resolutions and to Reynolds-averaged statistics at coarse resolutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

SLoG: Large-Scale Logging Middleware for HPC and Big Data Convergence

Cloud developers traditionally rely on purpose-specific services to provide the storage model they need for an application. In contrast, HPC developers have a much more limited choice, typically restricted to a centralized parallel file system for persistent storage. Unfortunately, these systems often offer low performance when subject to highly concurrent, conflicting I/O patterns. This makes difficult the implementation of inherently concurrent data structures such as distributed shared logs. Yet, this data structure is key to applications such as computational steering, data collection from physical sensor grids, or discrete event generators. In this paper we tackle this issue. We present SLoG, shared log middleware providing a shared log abstraction over a parallel file system, designed to circumvent the aforementioned limitations. We evaluate SLoG’s design on up to 100,000 cores of the Theta supercomputer: the results show high append velocity at scale while also providing substantial benefits for other persistent backend storage systems.

big data↗

Efficiently resolving the terrestrial-aquatic interface in E3SM with sub-grid methods to improve coastal simulations (Final Technical Report)

The broad goal of this project was to extend the capabilities of MPAS‐Ocean, the ocean component of DOE’s Energy Exascale Earth System Model (E3SM), to better resolve the hydrodynamics of the terrestrial‐aquatic interface without significantly increasing computing resource requirements. Specifically, our goal was to better resolve the small-scale features across the terrestrial‐aquatic interface which includes the low lying coastal floodplain and a dendritic network of hydraulically efficient channels connected to estuarine systems and back bays, barrier islands and high energy inlets. The processes driving flow across the terrestrial‐aquatic interface include upland and floodplain hydrology, tides, wind and atmospheric pressure (including coastally generated storm surge across continental shelves and within estuaries and bays), wind waves and water temperature and salinity gradients.

58 GEOSCIENCES↗

Fabrication and performance analysis of 4-sq cm indium tin oxide/InP photovoltaic solar cells

Large-area photovoltaic solar cells based on direct current magnetron sputter deposition of indium tin oxide (ITO) into single-crystal p-InP substrates demonstrated both the radiation hardness and high performance necessary for extraterrestrial applications. A small-scale production project was initiated in which approximately 50 ITO/InP cells are being produced. The procedures used in this small-scale production of 4-sq cm ITO/InP cells are presented and discussed. The discussion includes analyses of performance range of all available production cells, and device performance data of the best cells thus far produced. Additionally, processing experience gained from the production of these cells is discussed, indicating other issues that may be encountered when large-scale productions are begun.

Gessert, T. A.↗

Flight Weight Design Nickel-Hydrogen Cells Using Lightweight Nickel Fiber Electrodes

The goal of this program is to develop a lightweight nickel electrode for advanced aerospace nickel-hydrogen cells and batteries with improved specific energy and specific volume. The lightweight nickel electrode will improve the specific energy of a nickel-hydrogen cell by >50%. These near-term advanced batteries will reduce power system mass and volume, while decreasing the cost, thus increasing mission capabilities and enabling small spacecraft missions. This development also offers a cost savings over the traditional sinter development methods for fabrication. The technology has been transferred to Eagle-Picher, a major aerospace battery manufacturer, who has scaled up the process developed at NASA GRC and fabricated electrodes for incorporation into flight-weight nickel-hydrogen cells.

Britton, Doris L.↗

Simulation of Boundary-Layer Cumulus and Stratocumulus Clouds using a Cloud-Resolving Model With Low- and Third-Order Turbulence Closures

The effects of subgrid-scale condensation and transport become more important as the grid spacings increase from those typically used in large-eddy simulation (LES) to those typically used in cloud-resolving models (CRMs). Incorporation of these effects can be achieved by a joint probability density function approach that utilizes higher-order moments of thermodynamic and dynamic variables. This study examines how well shallow cumulus and stratocumulus clouds are simulated by two versions of a CRM that is implemented with low-order and third-order turbulence closures (LOC and TOC) when a typical CRM horizontal resolution is used and what roles the subgrid-scale and resolved-scale processes play as the horizontal grid spacing of the CRM becomes finer. Cumulus clouds were mostly produced through subgrid-scale transport processes while stratocumulus clouds were produced through both subgrid-scale and resolved-scale processes in the TOC version of the CRM when a typical CRM grid spacing is used. The LOC version of the CRM relied upon resolved-scale circulations to produce both cumulus and stratocumulus clouds, due to small subgrid-scale transports. The mean profiles of thermodynamic variables, cloud fraction and liquid water content exhibit significant differences between the two versions of the CRM, with the TOC results agreeing better with the LES than the LOC results. The characteristics, temporal evolution and mean profiles of shallow cumulus and stratocumulus clouds are weakly dependent upon the horizontal grid spacing used in the TOC CRM. However, the ratio of the subgrid-scale to resolved-scale fluxes becomes smaller as the horizontal grid spacing decreases. The subcloud-layer fluxes are mostly due to the resolved scales when a grid spacing less than or equal to 1 km is used. The overall results of the TOC simulations suggest that a 1-km grid spacing is a good choice for CRM simulation of shallow cumulus and stratocumulus.

Xu, Kuan-Man↗

Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach

Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-quantized problems, the biggest challenge confronted is that the number of qubits scales linearly with the size of molecular basis. This poses a significant limitation on the size of the basis sets and the number of correlated electrons included in quantum simulations of chemical processes. To address this issue and to enable more realistic simulations on NISQ computers, we employ the double unitary coupled-cluster (DUCC) method to effectively downfold correlation effects into the reduced-size orbital space, commonly referred to as the active space. Using downfolding techniques, we demonstrate that properly constructed effective Hamiltonians can capture the effect of the whole orbital space in small-size active spaces. Combining the downfolding pre-processing technique with the Variational Quantum Eigensolver, we solve for the ground-state energy of H2 and Li2 in the cc-pVTZ basis using the DUCC-reduced active spaces. We compare these results to full configuration-interaction and high-level coupled-cluster reference calculations.

quantum computing, variational quantum solver, cou↗

On surface drift currents in the ocean

It is pointed out that the motion of the surface water over the world's oceans is a critical factor in controlling the large-scale transport processes of mass, momentum, and energy. It is also the key to solving the global air-sea interaction problem. The formulation used in the reported analysis is based on that of Leibovich (1977) with the essential modification of adding the Coriolis term so that the Ekman drift can be included. This modification does not invalidate the results of Craik and Leibovich (1976) and Leibovich (1977), which are primarily for the small-scale motions, but rather extends their work to cover large-scale mean motion. The results of the model indicate that the sea state could have strong influence on surface drift currents in the ocean. A classification scheme is proposed to explain the highly variable conditions of the surface drift currents.

Huang, N. E.↗

Catalytic Hot-Gas Filtration with a Supported Heteropolyacid Catalyst for Preconditioning Biomass Pyrolysis Vapors

During ex situ catalytic fast pyrolysis (CFP) of biomass, the separation of reactive char and alkali/alkaline particulates from biomass pyrolysis vapors by hot-gas filtration (HGF) leads to improved vapor stability and quality. HGF in tandem with chemical tailoring (e.g., partial deoxygenation) of the clean pyrolysis vapors, denoted as catalytic hot-gas filtration (CHGF), has the potential to further improve vapor composition by removing reactive oxygen moieties and protect downstream upgrading catalysts from fouling. Downstream upgrading refers to both vapor phase upgrading (e.g., ex situ CFP) and condensed phase upgrading (e.g., hydrotreating). Consequently, CHGF (as a single unit operation) was evaluated for preconditioning pyrolysis vapors for downstream upgrading processes. In order to understand the effective operating conditions that successfully filter and partially deoxygenate pyrolysis vapors, a titania-supported molybdenum heteropolyacid (Mo-HPA/TiO 2 ) catalyst was studied for use in CHGF. Here, pine pyrolysis vapors were generated in a small pilot-scale pyrolyzer and transferred to a CHGF unit via a continuous-flow slipstream. In the CHGF unit, the pyrolysis vapors were filtered and upgraded over a packed Mo-HPA/TiO 2 catalyst bed. Real-time monitoring and identification of the products formed were achieved by molecular beam mass spectrometry. The results showed that under a hydrogen-rich environment, the pine vapors were partially deoxygenated and alkylated over the Mo-HPA/TiO 2 catalyst. Reactivity studies revealed that an increase in hydrogen concentration and a reduction in weight-hourly space velocity enhanced deoxygenation and alkylation. Time-on-stream (TOS) studies showed stable product formation up to 1 h with little change in catalyst activity. Additionally, the liquid product was collected using a custom fractional condensation unit (built in-house) and analyzed by gas chromatography mass spectrometry to confirm that the product was partially deoxygenated and alkylated. The combination of CHGF and fractional condensation allowed for chemical and physical removal of both foulant and value-added compounds (e.g., phenols, alkylphenols, methoxyphenols, cyclopentenones) for additional enhancement of downstream upgrading processes. The pre- and postreaction catalysts were characterized using temperature-programmed desorption, N 2 physisorption, and elemental analysis with results indicating some catalyst coking. A hydrogen-based catalyst regeneration procedure restored the reacted catalyst activity to that of fresh Mo-HPA/TiO 2 .

09 BIOMASS FUELS↗

Molecular Dynamics Studies of Structure and Functions of Water-Membrane Interfaces

A large number of essential cellular processes occur at the interfaces between water and membranes. The selectivity and dynamics of these processes are largely determined by the structural and electrical properties of the water-membrane interface. We investigate these properties by the molecular dynamics method. Over the time scales of the simulations, the membrane undergoes fluctuations described by the capillary wave model. These fluctuations produce occasional thinning defects in the membrane which provide effective pathways for passive transport of ions and small molecules across the membrane. Ions moving through the membrane markedly disrupt its structure and allow for significant water penetration into the membrane interior. Selectivity of transport, with respect to ionic charge, is determined by the interfacial electrostatic potential. Many small molecules. of potential significance in catalysis, bioenergetics and pharmacology, are shown to bind to the interface. The energetics and dynamics of this process will be discussed.

Pohorille, Andrew↗

Development of Self-Assembly Supports Enabling Transformational Membrane Performance for Cost-Effective Carbon Capture

This final technical report describes work conducted by Membrane Technology and Research, Inc. (MTR) for the U.S. Department of Energy (DOE), National Energy Technology Lab (NETL) on the development of membranes with transformational performance for carbon capture under award number DE-FE0031596. The work was performed from June 1, 2018 through May 31, 2024. For more than a decade, MTR has worked in partnership with DOE to develop an innovative membrane-based CO 2 capture process. This effort has included the first test of membrane modules with coal-fired flue gas at the Arizona Public Services (APS) Cholla plant in 2010; the accumulation of >11,000 hours of flue gas operation for Polaris modules on a bench-scale 1 tonne/day (TPD) system at the National Carbon Capture Center (NCCC); scale-up of first-generation (Gen-1) Polaris to a 20 TPD small pilot system, and successful operation of this system on a flue gas slipstream at NCCC and in integrated boiler testing at Babcock & Wilcox (B&W). Through continued development efforts, a second-generation (Gen-2) version of the Polaris membrane has been scaled-up to pilot production. This membrane offers 70% higher CO 2 permeance with similar selectivity to the base case Polaris. MTR also developed planar modules designed specifically for the low-pressure, high-volumetric flow rate process conditions of flue gas operation. These new modules have significantly lower pressure-drop values compared to the type originally used (spiral-wound modules), which results in significant energy savings. The goal of the work described in this report was to improve on the Polaris Gen-2 membrane with the ultimate aim to reduce the cost of carbon capture. The majority of the effort was to develop improved support membranes for the multi-layer composite structure of MTR’s Polaris membrane. Earlier work at MTR had identified the support structure as limiting membrane permeances, not because the support itself represents a permeation resistance, but because the distribution of pores at the surface of the support imposes a geometric restriction to diffusion in the layers above it. Support membranes were prepared from a range of polymers, including commercially available block copolymers and a custom synthesized block copolymer alternative. The best support membranes developed in this project reduced the geometric restriction by a factor of two to three. These supports then were used to produce Polaris composite membranes with improved permeances. The second topic was to create a high-selectivity version of the Polaris membrane. The high-selectivity version uses a novel selective polymeric material and high selectivities were confirmed in experiments at MTR. The material is not easily made into very thin films. Consequently, the permeances are significantly lower than the Polaris Gen-2 membrane. The utility of this membrane is therefore limited to the carbon dioxide purification step that produces liquid CO 2 . A Technical and Economic Analysis (TEA) was performed for a carbon capture system that uses both advanced membrane types. The TEA shows the novel advanced membranes reduce the cost of capture by 10%, from $63.32/tonne CO 2 to $56.90/tonne CO 2 (2022 USD). Most of the development work was carried out with laboratory-scale casting and coating equipment. A number, but not all, of the improvements identified have been implemented on commercial-scale manufacturing equipment. The focus of future work at MTR is to incorporate the advancements made into the Polaris membrane manufacturing process.

01 COAL, LIGNITE, AND PEAT↗

A method for mapping submicron-scale crystallographic order/disorder applied to human tooth enamel

Tooth enamel, the outermost layer of human teeth, is a complex, hierarchically structured biocomposite. The details of this structure are important in multiple human health contexts, from understanding the progression of dental caries (tooth decay) to understanding the process of amelogenesis and related developmental defects. Enamel is composed primarily of long, nanoscale crystallites of hydroxyapatite that are bundled by the thousands to form micron-scale rods. Studies with transmission electron microscopy show the relationships between small groups of crystallites and X-ray diffraction characterize averages over many rods, but the direct measurement of variations in local crystallographic structure across and between enamel rods has been missing. Here, we describe a synchrotron X-ray-based experimental approach and a novel analysis method developed to address this gap in knowledge. A ~500-nm-wide beam of monochromatic X-rays in conjunction with a sample section only 1 μm in thickness enables 2D diffraction patterns to be collected from small well-separated volumes within the enamel microstructure but still probes enough crystallites (~300 per pattern) to extract population-level statistics on crystallographic features like lattice parameter, crystallite size, and orientation distributions. Furthermore, the development of a quantitative metric to characterize relative order and disorder based on the azimuthal autocorrelation of diffracted intensity enables these crystallographic measurements to be correlated with their location within the enamel microstructure (e.g., between rod and interrod regions). These methods represent a step forward in the characterization of human enamel and will elucidate the variation of the crystallographic structure across and between enamel rods for the first time.

crystallographic order/disorder↗

Improving the astrometric solution of the Hyper Suprime-Cam with anisotropic Gaussian processes

Context. We study astrometric residuals from a simultaneous fit of Hyper Suprime-Cam images. Aims. We aim to characterize these residuals and study the extent to which they are dominated by atmospheric contributions for bright sources. Methods. We used Gaussian process interpolation with a correlation function (kernel) measured from the data to smooth and correct the observed astrometric residual field. Results. We find that a Gaussian process interpolation with a von Kármán kernel allows us to reduce the covariances of astrometric residuals for nearby sources by about one order of magnitude, from 30 mas 2 to 3 mas 2 at angular scales of ~1 arcmin. This also allows us to halve the rms residuals. Those reductions using Gaussian process interpolation are similar to recent result published with the Dark Energy Survey dataset. We are then able to detect the small static astrometric residuals due to the Hyper Suprime-Cam sensors effects. We discuss how the Gaussian process interpolation of astrometric residuals impacts galaxy shape measurements, particularly in the context of cosmic shear analyses at the Rubin Observatory Legacy Survey of Space and Time.

79 ASTRONOMY AND ASTROPHYSICS↗