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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Computation of the unsteady facilitated transport of oxygen in hemoglobin

The transport of a reacting permeant diffusing through a thin membrane is extended to more realistic dissociation models. A new nonlinear analysis of the reaction-diffusion equations, using implicit finite-difference methods and direct block solvers, is used to study the limits of linearized and equilibrium theories. Computed curves of molecular oxygen permeating through hemoglobin solution are used to illustrate higher-order reaction models, the effect of concentration boundary layers at the membrane interfaces, and the transient buildup of oxygen flux.

Davis, Sanford↗
NASA NTRS1995

Orientation and velocity dependence of the nonequilibrium partition coefficient

Monte Carlo simulations based on a Spin-1 Ising Model for binary alloys have been used to investigate the non-equilibrium partition coefficient (k(sub neq)) as a function of solid-liquid interface velocity and orientation. In simulations of Si with a second component k(sub neq) is greater in the [111] direction than the [100] direction in agreement with experimental results reported by Azlz et al. The simulated partition coefficient scales with the square of the step velocity divided by the diffusion coefficient of the secondary component in the liquid.

Beatty, K. M.↗
NASA NTRS2002

Environmental Barrier Coatings Having a YSZ Top Coat

Environmental barrier coatings (EBCs) with a Si bond coat, a yttria-stabilized zirconia (YSZ) top coat, and various intermediate coats were investigated. EBCs were processed by atmospheric pressure plasma spraying. The EBC durability was determined by thermal cycling tests in water vapor at 1300 C and 1400 C, and in air at 1400 C and 1500 C. EBCs with a mullite (3Al2O3 (dot) 2SiO2) + BSAS (1 - xBaO (dot) xSrO (dot) Al2O3 (dot) 2SiO2) intermediate coat were more durable than EBCs with a mullite intermediate coat, while EBCs with a mullite/BSAS duplex intermediate coat resulted in inferior durability. The improvement with a mullite + BSAS intermediate coat was attributed to enhanced compliance of the intermediate coat due to the addition of a low modulus BSAS second phase. Mullite + BSAS/YSZ and BSAS/YSZ interfaces produced a low melting (less than 1400 C) reaction product, which is expected to degrade the EBC performance by increasing the thermal conductivity. EBCs with a mullite + BSAS / graded mullite + YSZ intermediate coat showed the best durability among the EBCs investigated in this study. This improvement was attributed to diffused CTE (Coefficient of Thermal Expansion) mismatch stress and improved chemical stability due to the compositionally graded mullite+YSZ layer.

Lee, Kang N.↗
DOE OSTI2023

Origin of the lithium metal anode instability in solid-state batteries during discharge

Enabling the lithium metal anode (LMA) in solid-state batteries (SSBs) would increase energy density and specific energy compared with lithium-ion batteries. However, pore formation in LMAs with irregular morphology, even at low current density, during discharge results in an unstable, high-impedance interface. Understanding and addressing this inherent anode instability is essential for increasing the power densities in SSBs. Herein, we suggest that the morphology of the stripped electrode is related to dislocations in the LMA. To investigate the influence of dislocations, symmetric cells, Li|Li 6.25 Al 0.25 La 3 Zr 2 O 12 (LLZO)|X-Li, are studied, where X-Li represents the microstructurally controlled LMA obtained via suitable thermomechanical processing. Operando impedance measurements are corroborated with SEM, confocal microscopy, and AFM data. Based on the experimental observations, a mechanism for pore formation is proposed. Here we show that the stack pressure required to maintain a stable interface is governed by the lithium microstructure and its thermomechanical processing history.

25 ENERGY STORAGE↗
DOE OSTI2023

Fluoride-Rich, Organic–Inorganic Gradient Interphase Enabled by Sacrificial Solvation Shells for Reversible Zinc Metal Batteries

Zinc metal batteries are strongly hindered by water corrosion, as solvated zinc ions would bring the active water molecules to the electrode/electrolyte interface constantly. Herein, we report a sacrificial solvation shell to repel active water molecules from the electrode/electrolyte interface and assist in forming a fluoride-rich, organic-inorganic gradient solid electrolyte interface (SEI) layer. Additionally, the simultaneous sacrificial process of methanol and Zn(CF 3 SO 3 ) 2 results in the gradient SEI layer with an organic-rich surface (CH 2 OC- and C 5 product) and an inorganic-rich (ZnF 2 ) bottom, which combines the merits of fast ion diffusion and high flexibility. As a result, the methanol additive enables corrosion-free zinc stripping/plating on copper foils for 300 cycles with an average coulombic efficiency of 99.5%, a record high cumulative plating capacity of 10 A h/cm 2 at 40 mA/cm 2 in Zn/Zn symmetrical batteries. More importantly, at an ultralow N/P ratio of 2, the practical VO 2 //20 mu m thick Zn plate full batteries with a high areal capacity of 4.7 mAh/cm 2 stably operate for over 250 cycles, establishing their promising application for grid-scale energy storage devices. Furthermore, directly utilizing the 20 μm thick Zn for the commercial-level areal capacity (4.7 mAh/cm 2 ) full zinc battery in our work would simplify the manufacturing process and boost the development of the commercial zinc battery for stationary storage.

25 ENERGY STORAGE↗
DOE OSTI2022

Spontaneous carrier generation and low recombination in high-efficiency non-fullerene solar cells

The current research reveals the unique photo physical properties and carrier generation mechanisms of high efficiency non-fullerene acceptor-based organic photovoltaic blends. The analysis of device performance, morphology, and photo physics reveals that the interface carrier generation cannot support the device's current output. It is seen that primary photon excitons can dissociate into charge carriers in Y6, which displays a time scale of ∼0.3 ps with polaron yields above 28% in neat and blended thin films. This characteristic in combination with a large exciton diffusion length enables high morphology tolerance in Y6-overloaded blends. The carrier generation process is also combined with recombination studies. The recombination rate quantified by flux-dependent transient absorption measurements yields less than 5% total recombination and nearly 0% geminate recombination. Furthermore, these results define the advantages of the Y6 non-fullerene acceptor (NFA) and reveal the fundamental importance of developing new NFA materials with superior photo physical properties.

14 SOLAR ENERGY↗
DOE OSTI2025

Microstructure-Based Degradation Modeling in Solid Oxide Cells

The presentation is intended for a graduate class in Georgia Southern University taught by Dr. Hayri Sezer on electrochemistry, SOFC and Li ion battery. It summaries NETL's recent works on microstructure-based modeling of degradation in solid oxide cells. It covers the degradation mechanism of Ni coarsening, Ni migration and the build-up of oxygen partial pressure inside the electrolyte. The phase-field models developed for Ni coarsening and migration are reviewed and the results are compared to experiments in literature to examine different diffusion mechanisms (Ni self-diffusion, Ni(OH)2 diffusion in pores and Ni(OH) surface diffusion) and driving forces (Ni(OH)x concentration and Ni-YSZ contact angle change). It also demonstrates the developed model for oxygen partial pressure and shows that the predicted oxygen partial pressure can explain the Ni oxidation in the hydrogen electrode and crack growth on the electrolyte-oxygen electrode interface under certain operating conditions.

nickel coarsening↗
DOE OSTI2024

Multilevel well modeling in aggregation-based nonlinear multigrid for multiphase flow in porous media

A full approximation scheme (FAS) nonlinear multigrid solver for two-phase flow and transport problems driven by wells with multiple perforations is developed here. It is an extension to our previous work on FAS solvers for diffusion and transport problems. The solver is applicable to discrete problems defined on unstructured grids as the coarsening algorithm is aggregation-based and algebraic. To construct coarse basis that can better capture the radial flow near wells, coarse grids in which perforated well cells are not near the coarse-element interface are desired. This is achieved by an aggregation algorithm proposed in this paper that makes use of the location of well cells in the cell-connectivity graph. Numerical examples in which the FAS solver is compared against Newton's method on benchmark problems are given. In particular, for a refined version of the SAIGUP model, the FAS solver is at least 35% faster than Newton's method for time steps with a CFL number greater than 10.

58 GEOSCIENCES↗
DOE OSTI2025

Sequential Infiltration Synthesis (SIS) of In 2 O 3 -Based Porous Photoelectrodes for Molecular Sensitization

High-surface-area photoelectrodes are highly desirable for solar energy conversion applications, particularly in systems where surface-bound molecular chromophores are responsible for light absorption. To this end, porous Indium-Zinc-Oxide (IZO) frameworks are fabricated via Sequential Infiltration Synthesis (SIS) into poly(methyl methacrylate) (PMMA) films followed by air annealing. A more complete understanding of the multimetal infiltration process conditions and postannealing temperature allows for precise control of zinc (Zn) incorporation to afford porous, conductive, transparent, and amorphous photoelectrodes. Uniform incorporation of both indium (In) and Zn is found to require extended diethylzinc (DEZ) exposures to compensate for remarkably slow precursor diffusion in the presence of indium oxyhydroxide nuclei. SIS-fabricated IZO photoelectrodes are structurally robust, electrochemically active, and exhibit dye adsorption that suggest practical surface area enhancements greater than 100×. In conclusion, these attributes establish SIS as a rapid, scalable, and reproducible route to photoelectrodes for solar energy conversion and hybrid interface characterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Surface oxygenation of multicomponent nanoparticles toward active and stable oxidation catalysts

Abstract The need for active and stable oxidation catalysts is driven by the demands in production of valuable chemicals, remediation of hydrocarbon pollutants and energy sustainability. Traditional approaches focus on oxygen-activating oxides as support which provides the oxygen activation at the catalyst-support peripheral interface. Here we report a new approach to oxidation catalysts for total oxidation of hydrocarbons (e.g., propane) by surface oxygenation of platinum (Pt)-alloyed multicomponent nanoparticles (e.g., platinum-nickel cobalt (Pt–NiCo)). The in-situ/operando time-resolved studies, including high-energy synchrotron X-ray diffraction and diffuse reflectance infrared Fourier transform spectroscopy, demonstrate the formation of oxygenated Pt–NiOCoO surface layer and disordered ternary alloy core. The results reveal largely-irregular oscillatory kinetics associated with the dynamic lattice expansion/shrinking, ordering/disordering, and formation of surface-oxygenated sites and intermediates. The catalytic synergy is responsible for reduction of the oxidation temperature by ~100 °C and the high stability under 800 °C hydrothermal aging in comparison with Pt, and may represent a paradigm shift in the design of self-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Combinations of Single Chain Variable Fragments From HIV Broadly Neutralizing Antibodies Demonstrate High Potency and Breadth

Broadly neutralizing antibodies (bNAbs) are currently being assessed in clinical trials for their ability to prevent HIV infection. Single chain variable fragments (scFv) of bNAbs have advantages over full antibodies as their smaller size permits improved diffusion into mucosal tissues and facilitates vector-driven gene expression. We have previously shown that scFv of bNAbs individually retain significant breadth and potency. Here we tested combinations of five scFv derived from bNAbs CAP256-VRC26.25 (V2-apex), PGT121 (N332-supersite), 3BNC117 (CD4bs), 8ANC195 (gp120-gp41 interface) and 10E8v4 (MPER). Either two or three scFv were combined in equimolar amounts and tested in the TZM-bl neutralization assay against a multiclade panel of 17 viruses. Experimental IC 50 and IC 80 data were compared to predicted neutralization titers based on single scFv titers using the Loewe additive and the Bliss-Hill model. Like full-sized antibodies, combinations of scFv showed significantly improved potency and breadth compared to single scFv. Combinations of two or three scFv generally followed an independent action model for breadth and potency with no significant synergy or antagonism observed overall although some exceptions were noted. The Loewe model underestimated potency for some dual and triple combinations while the Bliss-Hill model was better at predicting IC 80 titers of triple combinations. Given this, we used the Bliss-Hill model to predict the coverage of scFv against a 45-virus panel at concentrations that correlated with protection in the AMP trials. Using IC 80 titers and concentrations of 1μg/mL, there was 93% coverage for one dual scFv combination (3BNC117+10E8v4), and 96% coverage for two of the triple combinations (CAP256.25+3BNC117+10E8v4 and PGT121+3BNC117+10E8v4). Combinations of scFv, therefore, show significantly improved breadth and potency over individual scFv and given their size advantage, have potential for use in passive immunization.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2016

Li-Doped Ionic Liquid Electrolytes: From Bulk Phase to Interfacial Behavior

Ionic liquids have been proposed as candidate electrolytes for high-energy density, rechargeable batteries. We present an extensive computational analysis supported by experimental comparisons of the bulk and interfacial properties of a representative set of these electrolytes as a function of Li-salt doping. We begin by investigating the bulk electrolyte using quantum chemistry and ab initio molecular dynamics to elucidate the solvation structure of Li(+). MD simulations using the polarizable force field of Borodin and coworkers were then performed, from which we obtain an array of thermodynamic and transport properties. Excellent agreement is found with experiments for diffusion, ionic conductivity, and viscosity. Combining MD simulations with electronic structure computations, we computed the electrochemical window of the electrolytes across a range of Li(+)-doping levels and comment on the role of the liquid environment. Finally, we performed a suite of simulations of these Li-doped electrolytes at ideal electrified interfaces to evaluate the differential capacitance and the equilibrium Li(+) distribution in the double layer. The magnitude of differential capacitance is in good agreement with our experiments and exhibits the characteristic camel-shaped profile. In addition, the simulations reveal Li(+) to be highly localized to the second molecular layer of the double layer, which is supported by additional computations that find this layer to be a free energy minimum with respect to Li(+) translation.

molecular dynamics↗
NASA NTRS1991

An investigation of voids formation mechanisms and their effects on freeze and thaw processes of lithium and lithium fluoride

The mechanisms of void formation during the cooldown and freezing of lithium coolant within the primary loop of SP-100 type systems are investigated. These mechanisms are: (1) homogeneous nucleation; (2) heterogeneous nucleation; (3) normal segregation of helium gas dissolved in liquid lithium; and (4) shrinkage of lithium during freezing. To evaluate the void formation potential due to segregation, a numerical scheme that couples the freezing and mass diffusion processes in both the solid and liquid regions is developed. The results indicated that the formation of He bubbles is unlikely by either homogeneous or heterogeneous nucleation during the cooldown process. However, homogeneous nucleation of He bubbles following the segregation of dissolved He in liquid lithium ahead of the solid-liquid interface is likely to occur. Results also show that total volume of He void is insignificant when compared to that of shrinkage voids. In viewing this, the subsequent research focuses on the effects of shrinkage void forming during freezing of lithium on subsequent thaw processes are investigated using a numerical scheme that is based on a single (solid/liquid) cell approach. The cases of lithium-fluoride are also investigated to show the effect of larger volume shrinkage upon freezing on the freeze and thaw processes. Results show that a void forming at the wall appreciably reduces the solid-liquid interface velocity, during both freeze and thaw, and causes a substantial rise in the wall temperature during thaw. However, in the case of Li, the maximum wall temperature was much lower than the melting temperature of PWC-11, which is used as the structure material in the SP-100 system. Hence, it is included that a formation of hot spots is unlikely during the startup or restart of the SP-100 system.

El-Genk, Mohamed S.↗
NASA NTRS1991

Mechanisms of voids formation during cooldown and freezing of lithium in SP-100 type systems

The mechanisms of void formation during the cooldown and freezing of lithium coolant within the primary loop of SP-100 type systems are investigated. These mechanisms are: (a) homogeneous nucleation, (b) heterogeneous nucleation, (c) normal segregation of helium gas dissolved in liquid lithium, and (d) shrinkage of lithium during freezing. To evaluate the void formation potential due to segregation, a numerical scheme that couples the freezing and mass diffusion processes in both the solid and liquid regions is developed. The results indicated that the formation of He bubbles is unlikely by either homogeneous or heterogeneous nucleation during the cooldown process. However, homogeneous nucleation of He bubbles following the segregation of dissolved He in liquid Lithium ahead of the solid-liquid interface is likely to occur. Results also show that total volume of He void is insignificant when compared to that of shrinkage voids.

Yang, Jae Y.↗
NASA NTRS1997

Numerical modeling of HgCdTe solidification: Effects of phase diagram, double-diffusion convection and microgravity level

A numerical model of HgCdTe solidification was implemented using finite the element code FIDAP. Model verification was done using both experimental data and numerical test problems. The model was used to evaluate possible effects of double-diffusion convection in molten material, and microgravity level on concentration distribution in the solidified HgCdTe. Particular attention was paid to incorporation of HgCdTe phase diagram. It was found, that below a critical microgravity amplitude, the maximum convective velocity in the melt appears virtually independent on the microgravity vector orientation. Good agreement between predicted interface shape and an interface obtained experimentally by quenching was achieved. The results of numerical modeling are presented in the form of video film.

Bune, Andris V.↗
NASA NTRS2004

Mission Cycle Life Prediction for C/SiC Composites

The residual strength and life of C/SiC is dominated by carbon interface and fiber oxidation if thermal and mechanical stresses combine with thermal expansion mismatch in a manner such that seal coat and matrix cracks are open to allow oxygen ingress. Under these circumstances life can be predicted by simple oxidation based models based on reaction controlled kinetics at low temperature and gas phase diffusion controlled kinetics at high temperature. Key life governing variables in these models include temperature, applied stress, initial strength, oxygen partial pressure and total pressure. In this paper these models are described and extended to mission cycle life prediction.

Levine, Stanley R.↗
DOE OSTI2022

Effect of Gold Catalyst Surface Morphology on Wetting Behavior and Electrochemical CO 2 Reduction Performance in a Large-Area Zero-Gap Gas Diffusion Electrolyzer

We report catalyst surface area and wetting behavior are key factors in determining the performance of gas diffusion electrode (GDE) electrolyzers for electrochemical CO 2 reduction. In this work, we report the integration of sub-1 μm thick nanoporous gold (npAu) catalyst coatings into a large-area (25 cm 2 ) zero-gap electrolyzer. The npAu coatings were prepared by magnetron sputtering (MS) of thin AgAu alloy films on the microporous carbon layer of a gas diffusion layer (GDL) followed by Ag leaching. Compared to MS Au films of the same thickness, npAu catalyst coatings enable higher Faradaic efficiencies and improved catalyst stability for CO 2 -to-CO reduction with Faradaic efficiencies of up to 88% at 100 mA/cm 2 . For a 800 nm npAu coating, the device level energy efficiency for CO 2 to CO conversion reaches 45% (52% for CO + H 2 ) at 100 mA/cm 2 with a single pass CO 2 conversion efficiency of ~12%. Contact angle measurements reveal that npAu coatings provide a more hydrophobic electrode interface compared to MS Au coatings, suggesting that the more hydrophobic interfacial environment of npAu coatings helps mitigating electrode flooding which is associated with performance deterioration over time.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Abstract Calcium ion batteries are gaining attention as alternatives to lithium‐ion technology because they offer comparable properties at reduced cost and improved safety. However, progress has been limited because of the inability to efficiently and reversibly plate and strip Ca metal anodes in organic electrolytes. Moreover, the inorganic components of the solid‐electrolyte interphase (SEI) that form via decomposition of the electrolyte often do not allow for the diffusion of Ca ions. In this work, an approach combining density functional theory and ab initio molecular dynamics (AIMD) simulations is utilized to show that the use of a preformed artificial SEI layer of amorphous can potentially prevent electrolyte decomposition. First, Ca is shown to be able to intercalate into an amorphous layer (up to Ca 1.5 Al 2 O 3 ) and diffuse through on a reasonable time scale. Through calculation of the density of states, the system is found to remain insulating up to the equilibrium stoichiometry. Finally, AIMD simulations with a realistic organic electrolyte environment are used to show that this calcinated layer completely prevents the decomposition of solvent molecules. This approach can provide a route to efficient rechargeable Ca ion batteries, paving the way for cheap large‐scale energy storage.

Young, Joshua↗