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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electron shuttle in the MOF derived TiO 2 /CuO heterojunction boosts light driven hydrogen evolution

Metal organic frameworks (MOFs) have emerged as a novel template to develop porous photocatalytic materials for solar fuel conversion. In this work, we report the synthesis, charge separation dynamics, and photocatalytic performance of the TiO 2 /CuO heterostructure derived from mixed-phase MOFs based on Ti and Cu metal nodes, which demonstrates significantly enhanced catalytic activity for the hydrogen evolution reaction (HER) compared to metal oxides derived from single node MOFs. More importantly, using transient absorption spectroscopy, we identified the specific role each component in the heterostructure plays and unravelled the key intermediate species that is responsible for the exceptional photocatalytic activity of the heterostructure. We found that the HER is initiated with ultrafast electron transfer (<150 fs) from the molecular photosensitizer to the conduction band of TiO 2 , where TiO 2 acts as an electron mediator and shuttles the electron to the CuO cocatalyst, facilitating charge separation and ultimately boosting the HER efficiency. Overall, these results not only demonstrate the great potential of using mixed-phase MOFs as templates to synthesize mesoporous heterostructure photocatalysts but also provide important insight into the HER mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

The Relaxation Matrix for Symmetric Tops with Inversion Symmetry: Line Mixing Effects in the V1 Band of NH3 - II

Line mixing effects have been calculated in the ν1 parallel band of self-broadened NH3. The theoretical approach is an extension of a semi-classical model to symmetric-top molecules with inversion symmetry developed in the companion paper [Q. Ma and C. Boulet, J. Chem. Phys. 144, 224303 (2016)]. This model takes into account line coupling effects and hence enables the calculation of the entire relaxation matrix. A detailed analysis of the various coupling mechanisms is carried out for Q and R inversion doublets. The model has been applied to the calculation of the shape of the Q branch and of some R manifolds for which an obvious signature of line mixing effects has been experimentally demonstrated. Comparisons with measurements show that the present formalism leads to an accurate prediction of the available experimental line shapes. Discrepancies between the experimental and theoretical sets of first order mixing parameters are discussed as well as some extensions of both theory and experiment.

Boulet, C.↗
DOE OSTI2019

Implications of real-gas behavior on refractive index calculations for optical diagnostics of fuel–air mixing at high pressures

Three models to compute the refractive index of gaseous mixtures at real gas conditions are presented with the purpose to improve the accuracy of state relationships between refractive index and thermodynamic properties. Models are compared with experimental data to determine one that is applicable to high pressure mixtures with non-ideal thermodynamic behavior near or above a fluids’ critical point. The optimal model is applied to analyze adiabatic thermal mixing of fuel and air at typical diesel engine conditions. Our results show that the ideal gas mixture law is appropriate in the vapor region, assuming it is known, for example, from experimental measurements. Finally, the model is applied for binary fuel-air mixing at supercritical conditions to demonstrate its full potential.

02 PETROLEUM↗
DOE OSTI2022

THE IMPACT OF A STATIC-MIXING NOZZLE ON UNIFORMITY IN MATERIAL EXTRUSION LARGE-SCALE ADDITIVE MANUFACTURING

There are many methods of incorporating more than one material in Additive Manufacturing (AM) processes. Oak Ridge National Laboratory has developed a unique solution that enables in-situ material switching by developing a dual-hopper feed system for Cincinnati’s Big Area Additive Manufacturing (BAAM) system. Continuous extrusion during a step-change in material feedstock results in a unique blended material transition region that exhibits a heterogeneous internal morphology. To improve mixing of materials during extrusion, a customized static-mixing nozzle was created for use with the BAAM. Single-bead transitions from Material A to B and B to A were printed with the mixing nozzle at a specified screw speed. Compositional analysis tracked the progression of the material transition as a function of extrudate volume. The resulting transition curves were compared against a standard nozzle configuration. Optical microscopy of cross sections also demonstrated that the static-mixing nozzle promoted a more uniform bead geometry as well as a more homogeneous internal structure throughout the material transition.

Brackett, James↗
DOE OSTI2024

A study on the scale dependence of mixing indices for Eulerian multiphase models

Abstract Mixing can vary based on the scale at which the system is observed, and a mixing index that can capture the features at different length scales is desirable. In this article, we analyze the scale dependence of the mixing indices developed for Eulerian multiphase models. Relevant length scales are distinguished by filtering solid fraction fields. The scale‐dependence study is first done on manufactured fields of solid fraction to assess the performance of the mixing indices. The study is extended to a two‐dimensional CFD simulation of the segregation of a bidisperse gas–solid mixture. The local mixing index performs well in capturing the spatial variation of mixing at different scales. The scale dependence of two global mixing indices is considered in the study, where the state of mixing is defined based on statistical measures. We demonstrate that the choice of measures influences the sensitivity of mixing indices to mixing at different scales.

Nagawkar, Barlev R.↗
NASA NTRS2001

The Origin of Hot Subluminous Horizontal-Branch Stars in Omega Centauri and NGC 2808

Hot subluminous stars lying up to 0.7 mag below the extreme horizontal branch (EHB) are found in the ultraviolet color-magnitude diagrams of both omega Cen (DCruz et.al. 2000) and NGC 2808 (Brown et al. 2001). In order to investigate the origin of these subluminous stars, we have constructed a detailed set of evolutionary sequences that follow the evolution of low-mass stars continuously from the zero-age main sequence through the helium-core flash to the HB for a wide range in the mass loss along the red-giant branch (RGB). Stars with the largest mass loss evolve off the RGB to high effective temperatures before igniting helium in their cores (Castellani & Castellani 1993). Our results indicate that the location of the subluminous EHB stars, as well as the high temperature gap along the EHB of NGC 2808, can be explained if these stars undergo a late helium-core flash while descending the white-dwarf cooling curve. Under these conditions the convection zone produced by the main helium flash will penetrate into the stellar envelope, thereby mixing most, if not all, of the envelope hydrogen into the hot helium-burning interior, where it is rapidly consumed (Sweigart 1997). This phenomenon is analogous to the "born-again" scenario for producing hydrogen-deficient stars following a very late helium-shell flash. This "flash mixing" of the envelope during a late helium-core flash greatly enhances the envelope helium and carbon abundances and, as a result, leads to a discontinuous increase in the HB effective temperature. We argue that the hot HB gap observed in NGC 2808 is associated with this theoretically predicted dichotomy in the HB properties. Using new helium- and carbon-rich stellar atmospheres, we show that the changes in the envelope abundances due to flash mixing will suppress the ultraviolet flux in the spectra of hot EHB stars. We suggest that such changes in the emergent spectral energy distribution are primarily responsible for explaining the hot subluminous EHB stars in omega Cen and NGC 2808. Moreover, we demonstrate that models without flash mixing lie, at most, only approximately 0.1 mag below the EHB, and hence fail to explain the observations.

Sweigart, Allen V.↗
NASA NTRS2002

A New Formation Mechanism for the Hottest Horizontal-Branch Stars

Hot subluminous stars lying up to 0.7 mag below the extreme horizontal branch (EHB) are found in the ultraviolet color-magnitude diagrams (CMDs) of both omega Cen and NGC 2808. In order to investigate the origin of these subluminous stars, we have constructed a detailed set of evolutionary sequences that follow the evolution of low-mass stars continuously from the zero-age main sequence through the helium-core flash to the HB for a wide range in the mass loss along the red-giant branch (RGB). Stars with the largest mass loss evolve off the RGB to high effective temperatures before igniting helium in their cores. Our results indicate that the subluminous EHB stars, as well as the high temperature gap along the EHB of NGC 2808, can be explained if these stars undergo a late helium-core flash while descending the white-dwarf cooling curve. Under these conditions the convection zone produced by the main helium flash will penetrate into the stellar envelope, thereby mixing most, if not all, of the envelope hydrogen into the hot helium-burning interior, where it is rapidly consumed. This phenomenon is analogous to the 'born-again' scenario for producing hydrogen-deficient stars following a very late helium-shell flash. This 'flash mixing' of the envelope during a late helium-core flash greatly enhances the envelope helium and carbon abundances and, as a result, leads to a discontinuous increase in the HB effective temperature. We argue that the hot HB gap observed in NGC 2808 is associated with this theoretically predicted dichotomy in the RB properties. Using new helium- and carbon-rich stellar atmospheres, we show that the changes in the envelope abundances due to flash mixing will suppress the ultraviolet flux in the spectra of hot EHB stars. We suggest that such changes in the emergent spectral energy distribution are primarily responsible for explaining the hot subluminous EHB stars in omega Cen and NGC 2808. Moreover, we demonstrate that models without flash mixing lie, at most, only approximately 0.1 mag below the EHB, and hence fail to explain the observations.

Sweigart, Allen V.↗
DOE OSTI2021

Kinetic mix at gas-shell interface in inverted corona fusion targets

Gas-filled, laser-driven “inverted corona” fusion targets have attracted interest as a low-convergence neutron source and platform for studying kinetic physics. At the fill pressures under investigation, ejected particles from the shell can penetrate deeply into the gas before colliding, leading to significant mixing across the gas–shell interface. Here, we use kinetic-ion, fluid-electron hybrid particle-in-cell simulations to explore the nature of that mix. Simulations of the system demonstrate characteristics of a weakly collisional electrostatic shock, whereby a strong electric field accelerates shell ions into the rarefied gas and reflects upstream gas ions. This interpenetration is mediated by collisional processes: At higher initial gas pressure, fewer shell particles pass into the mix region and reach the hotspot. This effect is detectable through neutron yield scaling vs gas pressure. Predictions of neutron yield scaling show excellent agreement with experimental data recorded at the OMEGA laser facility, suggesting that 1D kinetic mechanisms are sufficient to capture the mix process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Advantages of tandem versus simultaneous operation: The case of isomerization/hydrogenation of terpinolene epoxide to Terpinen-4-ol using a Ni/TiO 2 -SiO 2 bifunctional catalyst

The conversion of terpinolene epoxide to terpinen-4-ol is a desirable chemical transformation for the production of a valuable intermediate. Here this report describes a one-pot, two-step system for the reaction that uses a bifunctional Ni/TiO 2 -SiO 2 catalyst with isomerization and hydrogenation capabilities. The TiO 2 -SiO 2 serves to isomerize the starting epoxide. The Ni component works to hydrogenate the allylic double bond. The tandem system achieves a high 64% yield of terpinen-4-ol. X-ray diffraction analysis showed that TiO 2 -SiO 2 was a mixed binary oxide, and Fourier transform infrared spectroscopy of adsorbed pyridine suggested that acid sites were mainly Lewis acid sites. Electron microscopy showed that the Ni/TiO 2 -SiO 2 catalyst consisted of spherical particles comprising a titanosilicate phase with highly dispersed zero-valent Ni or anatase on the surface. Additionally, there was strong interaction between Ni and the TiO 2 -SiO 2 mixed oxides. Control kinetic experiments demonstrated that the tandem use of the catalysts was more effective than simultaneous operation.

42 ENGINEERING↗
NASA NTRS2010

Accuracy Analysis for Finite-Volume Discretization Schemes on Irregular Grids

A new computational analysis tool, downscaling test, is introduced and applied for studying the convergence rates of truncation and discretization errors of nite-volume discretization schemes on general irregular (e.g., unstructured) grids. The study shows that the design-order convergence of discretization errors can be achieved even when truncation errors exhibit a lower-order convergence or, in some cases, do not converge at all. The downscaling test is a general, efficient, accurate, and practical tool, enabling straightforward extension of verification and validation to general unstructured grid formulations. It also allows separate analysis of the interior, boundaries, and singularities that could be useful even in structured-grid settings. There are several new findings arising from the use of the downscaling test analysis. It is shown that the discretization accuracy of a common node-centered nite-volume scheme, known to be second-order accurate for inviscid equations on triangular grids, degenerates to first order for mixed grids. Alternative node-centered schemes are presented and demonstrated to provide second and third order accuracies on general mixed grids. The local accuracy deterioration at intersections of tangency and in flow/outflow boundaries is demonstrated using the DS tests tailored to examining the local behavior of the boundary conditions. The discretization-error order reduction within inviscid stagnation regions is demonstrated. The accuracy deterioration is local, affecting mainly the velocity components, but applies to any order scheme.

Diskin, Boris↗
DOE OSTI2025

Simplifying the creation of thermal decomposition mechanisms for designing mixed fibre composites

Among the most challenging aspects of simulating thermal decomposition of fibre reinforced polymers is the determination of appropriate reaction parameters. Thermogravimetric analysis is typically used to generate decomposition data, to which the reaction parameters are then fit. When designing mixed fibre materials (e.g. combinations of glass and carbon fibres), the number of TGA experiments needed to explore the entire design space may be intractable. Here, we demonstrate the creation of two candidate proxy mixed fibre mechanisms and compare them to a mechanism created by fitting parameters from TGA on the mixed fibre composite. These mechanisms are then demonstrated in a 2D axisymmetric numerical decomposition, heat transfer, and porous flow model. We find a maximum 11% uncertainty in mass and 4% in temperature difference when using a proxy mechanism.

Scott, Sarah N. [Sandia National Lab. (SNL-CA), Li↗
DOE OSTI2021

Fine Aerosol Acidity and Water during Summer in the Eastern North Atlantic

Aerosol pH governs many important atmospheric processes that occur in the marine boundary layer, including regulating halogen and sulfur chemistries, and nutrient fertilization of surface ocean waters. In this study, we investigated the acidity of PM1 over the eastern North Atlantic during the Aerosol and Cloud Experiments in Eastern North Atlantic (ACE-ENA) aircraft campaign. The ISORROPIA-II thermodynamic model was used to predict PM1 pH and water. We first investigated the sensitivities of PM1 pH and water predictions to gas-phase NH3 and HNO3 concentrations. Our sensitivity analysis indicated that even though NH3 and HNO3 were present at very low concentrations in the eastern North Atlantic during the campaign, PM1 pH calculations can still be sensitive to NH3 concentrations. Specifically, NH3 was needed to constrain the pH of populations of PM1 that had low mass concentrations of NH4+ and non-volatile cations (NVCs). We next assumed that gas-phase NH3 and HNO3 concentrations during the campaign were 0.15 and 0.09 µg m−3, respectively, based on previous measurements conducted in the eastern North Atlantic. Using the assumption that PM1 were internally mixed (i.e., bulk PM1), we determined that PM1 pH ranged from 0.3–8.6, with a mean pH of 5.0 ± 2.3. The pH depended on both Hair+ and Wi. Hair+ was controlled primarily by the NVCs/SO42− molar ratio, while Wi was controlled by the SO42− mass concentration and RH. Changes in pH with altitude were driven primarily by changes in SO42−. Since aerosols in marine atmospheres are rarely internally mixed, the scenario where non-sea salt species and sea-salt species were present in two separate aerosol modes in the PM1 (i.e., completely externally mixed) was also considered. Smaller pH values were predicted for the aerosol mode comprised only of non-sea salt species compared to the bulk PM1 (difference of around 1 unit on average). This was due to the exclusion of sea-salt species (especially hygroscopic alkaline NVCs) in this aerosol mode, which led to increases in Hair+ values and decreases in Wi values. This result demonstrated that assumptions of aerosol mixing states can impact aerosol pH predictions substantially, which will have important implications for evaluating the nature and magnitude of pH-dependent atmospheric processes that occur in the marine boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Investigation of Hierarchical Structure Formation in Merocyanine Photovoltaics

Merocyanines (MCs) are a versatile class of small-molecule dyes. Their optoelectronic properties are easily tunable by chemically controlling their donor–acceptor strength, and their structural properties can be tuned by simple side-chain substitution. This paper demonstrates a novel series of MCs featuring an indoline donor with varying hydrocarbon side-chain length (from 6 to 12 carbons) and a tert-butyl-thiazole acceptor, labeled InTBT. Bulk heterojunction organic photovoltaics are fabricated with a [6,6]-phenyl-C 61 -butyric acid methyl ester (PCBM) acceptor and characterized. Films composed of I8TBT:PCBM and I9TBT:PCBM produced the highest power conversion efficiency of 4.5%, which suggests that the morphology is optimized by controlling the side-chain length. Hierarchical structure formation in InTBT:PCBM films is studied using grazing incidence X-ray diffraction (GIXRD), small-angle neutron scattering (SANS), and atomic force microscopy (AFM). When mixed with PCBM, InTBTs with ≤8 side-chain carbons form pure crystalline domains, while InTBTs with ≥9 side-chain carbons mix well with PCBM. SANS demonstrates that increasing side-chain length increases the InTBT-rich domain size. In addition, a branched hexyl–dodecyl side-chain IHDTBT:PCBM film was studied and found to exhibit the worst-performance organic photovoltaic (OPV) device. The large-branched side chain inhibited mixing between IHDTBT and PCBM resulting in large segregated phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Visualization and quantum control of light-accelerated condensates by terahertz multi-dimensional coherent spectroscopy

Abstract Characterizing and controlling high-order correlation of quantum systems is key for developing quantum devices and switching technologies. Although conventional static and ultrafast spectroscopy gives access to collective excitations characterizing quantum states, more exotic correlations cannot be easily separated from other contributions. Here we develop density matrix simulations to show that seventh-order-wave-mixing peaks with distinct temperature and field dependences in two-dimensional terahertz nonlinear spectra reveal light-induced correlations in non-equilibrium superconducting states. Above critical terahertz driving, these emerging peaks split from conventional peaks along the second axis introduced by pump-probe relative phase in two-dimensional frequency space. They are photo-generated by correlations between two-photon fluctuations and interacting quasi-particle and quasi-particle/Higgs superconductor excitations. By photo-inducing persistent symmetry breaking via light-wave propagation, we also demonstrate seventh-order-wave-mixing sensing of Higgs collective modes. Our theory suggests to use multi-dimensional spectroscopy for quantum sensing of light-driven superconductivity and paves a path for quantum operations by few-cycle-THz-periodic photocurrent modulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Field demonstration of a tracer method to track simulated exhaled air trajectories and mixing in three connected rooms with upper-room GUV

We conducted tracer gas experiments in three connected nursery rooms to track simulated exhaled air trajectories and mixing. We emulated exhaled air with a pulse release of ethanol and measured its concentration with 2s time resolution with spatially distributed metal oxide sensors in both the upper and occupied levels of the room. We found that the overhead cooling supply air enhanced vertical air mixing within the rooms. When a room had higher supply airflow than the others, the tracer gas mixed quickly in that room because the supply air dominated the room mixing, thereby isolating it from air mixing with the other rooms. When the forced air system was not operating, the tracer gas resided longer in the upper room before descending. The tracer method also depicts air trajectories from different release locations by detecting the release point and affecting nearby sensors. These experiments support the potential of this method to be used in the field for understanding air trajectories in rooms with upper-room GUV.

Um, Chai Yoon↗
NASA NTRS1991

Redesign of the mixed-mode bending test for delamination toughness

The mixed-mode bending (MMB) test uses a lever to simultaneously apply mode I and mode II loading to a split-beam specimen. A nonlinear, iterative analysis that accurately predicts the measured load-displacement response and the strain energy release rate, G, of an MMB test, has shown that the errors in G calculated using linear theory can be quite large. The nonlinear analysis was used as a guide in redesigning the MMB apparatus. With the redesigned apparatus, loads are applied through a roller attached to the lever and loaded just above the midplane of the test specimen. The redesigned MMB apparatus has geometric nonlinearity errors of less than 3 percent, even for materials substantially tougher than APC2 (AS4/PEEK). This apparatus was demonstrated by measuring the mixed-mode delamination fracture toughness of APC2. The data from the redesigned MMB apparatus were analyzed with a linear analysis which yielded results similar to those found with the original apparatus and the nonlinear analysis.

Reeder, J. R.↗