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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Hydrological and Thermal Dynamics of a Supra‐Permafrost Subterranean Estuary

Subterranean estuaries (STEs), where groundwater interacts with seawater, influence surface and subsurface coastal ecology and biogeochemistry. In Arctic-STEs overlying permafrost, groundwater flow and heat transport determine the fate of organic matter. Yet, direct observations of groundwater flow and heat and solute transport processes in Arctic STEs remain limited. This study characterized groundwater flow paths and fluxes and heat transport within an Arctic-STE along Alaska's Beaufort Sea coast during thawing, summer, and freeze-up. Intertidal seabed temperature-depth profiles collected along a 10-m transect captured the active groundwater flow period, from thaw and flow onset in mid-June to freeze-up in late-September. During this period, aquifer geometry evolved non-uniformly due to spatially varying thaw rates across the STE (mean (m) thaw depths–beach: 0.25 to 0.55–0.6 m on 20 June, 25 July, 1 October; seabed: 0.6–0.9 m from 25 July to 1 October). Groundwater and surface water levels, salinity, and subsurface temperature profiles measured over tidal time scales were interpreted alongside groundwater flow-heat transport numerical simulations. Fresh groundwater discharge was sporadic during thawing (m: 0.32 m 3 /day/m), abundant in summer (m: 0.45 m 3 /day/m), and was largely absent during freeze-up. During freeze-up, groundwater flow was driven exclusively by seawater recirculation via tidal pumping (from thawing to summer to freeze-up: 0.00025–0.15–0.5 m3/day/m) and convection. Heat advection dominated near aquatic interfaces (shaping intertidal ice), and conduction controlled vertical temperature gradients in low-flow and unsaturated sediments. These findings will help predict how prolonged summers will alter Arctic-STE cryo-hydrology and biogeochemistry.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Flexible organic integrated electronics for self-powered multiplexed ocular monitoring

Smart contact lens has drawn extensive research interests due to the noninvasive real-time detection of the human body to provide biomedical information for health management. However, it has been difficult to accurately measure the physiological signals in tears, and the use of external power source has also hindered the future applications. Here, we demonstrated an organic electrochemical transistor based multiplexed sensors self-powered by the organic solar cells (OSCs). The integrated device was fabricated via simple process including solution blade-coating and thermal evaporation. OSCs were optimized to provide optimal operation voltage for the sensors that exhibit semilog-linear response to the glucose and calcium ions in tear fluids without any peripheral circuits. The sensing signals can be transmitted to the laptop wirelessly through a near filed communication unit. This integrated self-powered multiplexed sensing device will provide real-time monitoring of the biomarkers in tears, prospected to be installed on the smart contact lens for the early detection and diagnosis of diabetes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dry electrodes with a printed cellulose–graphene ink for low-profile strain sensors in electromyography

Dihydrolevoglucosenone, commonly known as Cyrene, is a renewable and fully biodegradable cellulose-waste derived, environmentally friendly solvent, presenting a non-toxic alternative to N-methyl-2-pyrrolidone (NMP). Currently, solution-based processing of graphene and other similar van der Waals solids favor toxic solvents such as NMP, limiting their use for biosensing. However, with the use of Cyrene, bio-compatible printable devices are possible, and studies have already demonstrated its use in temperature and other biosensing methods through screen-printing. Screen-printing unfortunately often requires masks that constrain the minimum acquirable feature size to be above hundreds of centimeters and wastes material, adding to process complexity and cost. Conversely, inkjet-printing is an attractive alternative for the maskless patterning of hierarchically assembled structures, with micron length scales attainable. Graphene's high conductivity positions it ideally for long-wear sensors such as dry electrodes or respiration monitors. Here, we demonstrate the potential of Cyrene-based graphene inks through few-layer inkjet printing on flexible substrates for the first time, to produce non-toxic conductors toward a strain-mediated mechanism for biosensing, used to detect bodily motion for wearable electronics. The challenges overcome in this study include engineering ink chemistry and printing parameters such that Cyrene's relatively high viscosity compared to typical inkjet solvents, still allows for droplet ejection in a conventional material printer, yielding well-resolved clean line-edges in contrast to other solvents that exhibit diffuse line-edges possibly from stray droplets and ink-splashing. Temperature-dependent transport measurements on the inkjet-printed Cyrene-based graphene films showed the conductivity to be largely temperature-invariant but at lower temperatures below 100 K, conductivity decreased, likely as a result of increased inter-membrane separation arising from thermal contraction. Additionally, temperature-dependent Raman spectroscopy showed the red-shift in the G-band, 2D-band and D-band peaks, as temperature increased. As a result, by validating flexion motion detection of the proximal interphalangeal joint demonstrated in this study, our work is the first of its kind to successfully additively manufacture inkjet-printed Cyrene-based graphene strain sensors on flexible substrates for bio-sensing and wearables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Enabling ITO-free perovskite solar cells through n-doped poly(benzodifurandione) (n-PBDF) electrodes

The burgeoning commercialization of perovskite solar cells (PSCs) is propelled by their exceptional power conversion efficiency (PCE), enhanced stability, and ease of fabrication. However, the rigidity of mainstream transparent conductive oxides (TCOs) limits the adaptability of PSCs to various application scenarios. Although alternative materials such as silver nanowires, carbon nanotubes, graphene, and PEDOT:PSS have been evaluated, the p-type nature confines their device designs to inverted architecture and restricts broader applicability. Here, for the first time, a conducting polymer electrode based on n-doped poly(benzodifurandione) (n-PBDF) was used to replace TCOs in PSCs. The n-PBDF electrodes can be readily fabricated via low-temperature, solution-based processes, indicating substantial potential for reducing manufacturing costs. Furthermore, its integration into PSCs has negligible effect on the phase, morphology, or photophysical properties of the perovskite layer, which is comparable to the typical TCOs. After optimization, the n-PBDF-based device achieves a power conversion efficiency of 12.70 and 11.23%, for rigid and flexible devices, respectively. Our study provides a promising alternative to the widely used TCOs in PSCs, highlighting the advantages of using n-doped conducting polymers in terms of processability and flexibility.

Kumar, Prashant [Purdue University, West Lafayette↗
DOE OSTI2025

Rigid cationic ligands enable high-efficiency NIR-II photoluminescence in copper( i ) iodide hybrid semiconductors

Near-infrared (NIR) luminescent materials are pivotal for advanced optoelectronic and biomedical applications, yet attaining efficient emission in the NIR-II region (950-1400 nm) remains challenging. Here, we introduce a ligand cationization strategy for designing copper(i) iodide-organic hybrid materials that emit in the NIR-II region (920-1120 nm) with PLQYs up to 8.58%. By incorporating rigid cationic ligands with CuI modules, we synergistically achieve bandgap narrowing (to 1.51 eV) and structural rigidification via ionic-dative bonding, effectively suppressing non-radiative decay while extending emission beyond 1100 nm. Coupled with solution processability-enabled by the successful synthesis of nanometer-sized nanoparticles in various shapes-and excellent thermal stability (≥210 °C), this work establishes ligand cationization as a universal approach for designing efficient NIR-II emitters.

Chen, Jingwen↗
DOE OSTI2020

Photodissociation of aqueous I3− observed with liquid-phase ultrafast mega-electron-volt electron diffraction

Developing femtosecond resolution methods for directly observing structural dynamics is critical to understanding complex photochemical reaction mechanisms in solution. We have used two recent developments, ultrafast mega-electron-volt electron sources and vacuum compatible sub-micron thick liquid sheet jets, to enable liquid-phase ultrafast electron diffraction (LUED). We have demonstrated the viability of LUED by investigating the photodissociation of tri-iodide initiated with a 400 nm laser pulse. This has enabled the average speed of the bond expansion to be measured during the first 750 fs of dissociation and the geminate recombination to be directly captured on the picosecond time scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Generalized spin σ -SCF method

We introduce a generalization of the σ-SCF method to approximate noncollinear spin ground and excited single-reference electronic states by minimizing the Hamiltonian variance. The new method is based on the σ-SCF method, originally proposed by Ye et al. [J. Chem. Phys. 147, 214104 (2017)], and provides a prescription to determine ground and excited noncollinear spin states on an equal footing. Our implementation was carried out utilizing an initial simulated annealing stage followed by a mean-field iterative self-consistent approach to simplify the cumbersome search introduced by generalizing the spin degrees of freedom. The simulated annealing stage ensures a broad exploration of the Hilbert space spanned by the generalized spin single-reference states with random complex element-wise rotations of the generalized density matrix elements in the simulated annealing stage. The mean-field iterative self-consistent stage employs an effective Fockian derived from the variance, which is utilized to converge tightly to the solutions. This process helps us to easily find complex spin structures, avoiding manipulating the initial guess. As proof-of-concept tests, we present results for Hn (n = 3–7) planar rings and polyhedral clusters with geometrical spin frustration. We show that most of these systems have noncollinear spin excited states that can be interpreted in terms of geometric spin frustration. These states are not directly targeted by energy minimization methods, which are meant to converge to the ground state. This stresses the capability of the σ-SCF methodology to find approximate noncollinear spin structures as mean-field excited states.

Chemistry↗
DOE OSTI2020

Cryogenic and Temperature-Dependent Photoelectron Spectroscopy of Metal Complexes

Negative ion photoelectron spectroscopy (NIPES) coupled with electrospray ionization (ESI) has been proved to be a powerful gas-phase spectroscopic tool for characterizing electronic structures and chemical bonding of a variety of cluster anions and corresponding neutral radicals involved in the condensed phase reactions and transformations. Since the acquisition of cryogenic and temperature-controlling capabilities, broader range of research scope has been covered. This review summarizes our recent investigations on metal complexes employing cryogenic ESI-NIPES that provide us essential information towards understanding complicated condensed phase reactions including hydrocarbon activations and electron transfer reactions, and afford us spectroscopic probe of highly reactive transient species and intimate redox pairs. Special attention has been drawn to connect gas phase photodetachment processes with solution phase redox reactions. Photodetachment of transition metal-EDTA complexes has been systematically investigated to model the sequential oxidation reactions of these species in solutions. The obtained gas phase electron affinity (EA) is compared with the solution redox potential (E1/2) and the metal ionization potential (IP) for several series of homologous metal complexes to emphasize their intrinsic correlations with deviations being largely modulated by different degrees of ligand participations.

Yuan, Qinqin↗
DOE OSTI2024

Approaches for the Simulation of Coupled Processes in Evolving Fractured Porous Media Enabled by Exascale Computing

Models have historically represented fractured porous media with continuum descriptions that characterize the media using bulk parameters. The impact of small-scale features is not captured in these models, although they may be controlling the performance of subsurface applications. Pore-scale models can simulate processes in small-scale features by representing the pore space geometry explicitly but are computationally expensive for large domains. The alternative multiscale approach entails the combination of pore-scale and continuum-scale descriptions in a single framework. We use Chombo-Crunch, a computational capability that discretizes complex geometries with an adaptive, embedded boundary method to contrast these two approaches. Chombo-Crunch takes advantage of recent computational performance and memory bandwidth improvements resulting from the emergence of exascale computing resources. These combined improvements enable the efficient simulation of reactive transport in fractured media with a high degree of fidelity and the ability to capture the control small-scale processes exert on the overall medium evolution.

42 ENGINEERING↗
DOE OSTI2021

Copper Electrode on Flexible Substrate by Intense Pulsed Light Sintering of Microsized Copper Particles

Metal electrodes deposited in a grid pattern onto flexible polymer substrates have been shown to be a viable alternative to replace indium tin oxide (ITO) as the transparent anode for organic photovoltaics. copper may be a better alternative in terms of cost and stability for large area low-cost solar modules, specifically on roll-to-roll platforms. These customized electrode patterns can be fabricated from copper nanoparticles through various printing techniques applicable to solution phase processing. The Intense Pulsed Light (IPL) technique has been used to sinter copper nanoparticles (~100nm) to fabricate conductive copper electrodes on flexible polymer substrates. However, compared to nanosized (~100 nm) copper particles, microsized (~2 um) copper is much cheaper. In this work, microsized (~2 um) copper is used to produce high conductive copper inks. The conductivity of the print can be adjusted through the use of surfactant. IPL sintering was optimized to obtain high conductivity copper films. In conclusion, several microscopic and electrical spectroscopic characterization techniques such as scanning electron microscopy (SEM), x-ray diffraction (XRD), 4-point probe resistivity measurements were employed to characterize the copper electrodes.

14 SOLAR ENERGY↗
DOE OSTI2024

Isotropic negative thermal expansion in ZrW 2 O 8 and HfW 2 O 8 from 1100 to 1275°C

Abstract ZrW 2 O 8 (ZrO 2 •2WO 3 ) and HfW 2 O 8 (HfO 2 •2WO 3 ) have been the focus of thermal expansion studies due to their isotropic negative thermal expansion (NTE) measured previously at temperatures below 775°C. This work presents measurements of these materials at their thermodynamically stable temperature ranges of 1105 and 1257°C for ZrW 2 O 8 and 1105–1276°C for HfW 2 O 8 , where they were characterized with in situ, powder X‐ray diffraction. The linear coefficients of thermal expansion were measured to be −5.52 × 10 −6 and −4.87 × 10 −6 °C −1 for ZrW 2 O 8 and HfW 2 O 8 , respectively. The mechanism leading to this NTE is discussed. Powder samples were synthesized by a solution‐based process called the organic–inorganic steric entrapment method. In situ characterization in air was carried out at the National Synchrotron Light Source II using a hexapole lamp, optical furnace and the Advanced Photon Source using a quadrupole lamp, optical furnace to achieve elevated temperatures.

Materials Science↗
DOE OSTI2024

Mesofluidic Oil-Water Separation

Separating flowing multiphase solutions in process at industrial scale is challenging. A rapid continuous approach is desired. These mesofluidic oil-water separation tests were motivated by reports by Dijkshoorn et al [1] who reported separating droplets and particles using displacement with regularly spaced channels using a cross-flow microsieve.. Droplets, including deformable particles, larger than the channel migrate in one direction and thereby deplete in the other direction. Test flowrates were motivated by Burns et al. [4] who showed that separation could occur under laminar conditions, and Pease et al [8, 9] who extended the range to turbulent flow. Testing was conducted using two two-component oil-water mixtures at room temperature. Analysis showed separation of both mineral oils from their oil water mixtures at flowrates from 1-2 L/min and concentrations from 2-10 wt% oil in water.

cloud height, effective cleaning radius, effective↗
DOE OSTI2022

Influence of voids on the thermal and light stability of perovskite solar cells

The formation of voids in perovskite films close to the buried interface has been reported during film deposition. These voids are thought to limits the efficiency and stability of perovskite solar cells (PSCs). Here, we studied the voids formed during operation in perovskite films that were optimized during the solution deposition process to avoid voids. New voids formed during operation are found to assemble along grain boundaries at the bottom interface, caused by the loss of residual solvent and conversion of amorphous phase to crystalline phase. Unexpectedly, the formation of these voids did not negatively affect the stability of PSCs. Decreasing the amorphous region in perovskites by thermal annealing decreased the positive iodide interstitial density, and improved the light stability of PSCs. The annealed devices maintained 90% of their initial efficiency and light soaking for 1900 hours at open circuit condition under 1-sun illumination at 50°C.

14 SOLAR ENERGY↗
DOE OSTI2025

ARCS: Agentic Retrieval-Augmented Code Synthesis with Iterative Refinement

Agentic Retrieval-Augmented Code Synthesis with Iterative RefinementIn supercomputing, efficient and optimized code generation is essential to leverage high-performance systems effectively. We have developed Agentic Retrieval-Augmented Code Synthesis (ARCS), an advanced framework for accurate, robust, and efficient code generation, completion, and translation. ARCS integrates Retrieval-Augmented Generation (RAG) with Chain-of-Thought (CoT) reasoning to systematically break down and iteratively refine complex programming tasks. An agent-based RAG mechanism retrieves relevant code snippets, while real-time execution feedback drives the synthesis of candidate solutions. This process is formalized as a state-action search tree optimization, balancing code correctness with editing efficiency. Evaluations on the Geeks4Geeks and HumanEval benchmarks demonstrate that ARCS significantly outperforms traditional prompting methods in translation and generation quality. By enabling scalable and precise code synthesis, ARCS offers transformative potential for automating and optimizing code development in supercomputing applications, enhancing computational resource utilization

Bhattarai, Manish [Los Alamos National Labs]↗
DOE OSTI2025

Tailoring optical response of MXene thin films

Due to their attractive optical properties, 2D MXenes have garnered interest in nanophotonic and optoelectronic applications. However, tuning their properties typically requires the iterative synthesis of MXenes with a specific set of properties, such as the absorption band position, electronic conductivity, and dielectric constant. We demonstrate how to tailor the optical properties of MXene thin films over a broad 1500-nm wavelength range by mixing different ratios of highly conductive Ti 3 C 2 T x with poorly conductive Nb 2 CT x . By changing the MXene film composition, the epsilon-near-zero (ENZ) point, where the optical properties transit from dielectric to metallic, was varied in the spectral range from 1.1 to 2.6 µm. Additionally, we observed a reduction in absorption in some compositions compared to the absorption of the pure MXene films. Compared to other methods, this approach enables simple and continual tuning of MXene optical properties without requiring multiple time-consuming synthesis steps.

2D materials↗
DOE OSTI2020

Dopants, Isotope, Pressure and Lead Sequestration for Hybrid Perovskite Materials

Dopants, Isotope, Pressure and Lead Sequestration for Hybrid Perovskite Materials The soaring power conversion efficiency (PCE) of solution process-based organic-inorganic hybrid perovskites solar cells (PSCs) assures their membership in the competitive photovoltaic technologies. However, stability, toxicity and scalability are the three grand challenges that still impedes the market adoption of PSCs. Careful fundamental studies on how their fascinating optoelectronic properties is related to their structures may provide leads to these challenges and also spin off new applications. In this talk, I will present our recent study on the dopants, isotope and pressure effects on hybrid perovskite materials (HPMs). We discovered an interesting bipolar electron injection in LiCl-doped MAPbI 3 -based UV detectors that respond to the energy of UV photons in distinguished photocurrents polarity. We also investigated how the underline interaction between the mass of the cationic rotors and the inorganic lattice in HPMs by isotope effect. In-situ synchrotron X-ray and time-resolved photoluminescence revealed abnormal optoelectronic properties of HPMs by modulating their bond angles and bond lengths using high pressure techniques. Moreover, I will also discuss our new technology to sequestrate lead leakage on perovskite solar cells that can absorb >99% leaked Pb ions under severe device damge while without sacrificing the PCE under normal operational conditions.

Xu, Tao↗
DOE OSTI2023

Research Plan and Preliminary Results in Developing the Fabrication Parameters for Alloy 709 in Different Product Forms―Grain Coarsening Temperature Evaluation

The Advanced Reactor Technologies (ART) Program has established a multi-year plan to develop Alloy 709 advanced stainless steel (A709), generate the data package and develop material-specific design parameters in qualifying it as a new structural material for Class A component design in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors. In collaboration with material vendors, the Advanced Materials Development activities under ART have successfully scaled the A709 plate form production from a laboratory heat of 500 pounds to commercial heats totaling 133,000 pounds of A709 plate fabricated from three heats. The goal of the overall A709 development program is to establish the necessary microstructural and mechanical properties relationship for A709 to ultimately develop fabrication parameters for other product forms such as bars, piping and forging using the available ART A709 materials. The objective of this A709 development work at ORNL in FY2023 is to experimentally determine grain coarsening behavior for the A709 heats and to experimentally generate the continuous cooling precipitation (CCP) diagram for A709 using the as-rolled commercial heat plate materials. Integral to this work is the characterization of the as-rolled materials and the determination of an effective solution annealing process. This report summarizes the work performed to identify the grain coarsening temperature for commercial heat 58776-3RB fabricated by G. O. Carlson and heat 529900-02 fabricated by Allegheny Technologies Incorporated (ATI) Flat Rolled Products.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transformative Manufacturing of Adaptive Wire Feedstocks with Atomic Layer Deposition of Nb 2 O 5 onto Depleted Uranium [Slides]

Project Motivation: Uranium corrosion susceptible and highly catalytic; Exposure thickens oxide impacting material performance. This worsens with time; Sigma is uniquely positioned to tackle R&D challenges with Uranium processing. Possible Solutions: 1) Make new material for each weld. Occupational exposure, difficult to align resources ; 2) Coatings? Coating adds foreign material: can this be minimized?

36 MATERIALS SCIENCE↗