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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The Weakly Nonlinear Magnetorotational Instability in a Local Geometry

The magnetorotational instability (MRI) is a fundamental process of accretion disk physics, but its saturation mechanism remains poorly understood despite considerable theoretical and computational effort. We present a multiple-scales analysis of the non-ideal MRI in the weakly nonlinear regime—that is, when the most unstable MRI mode has a growth rate asymptotically approaching zero from above. Here, we develop our theory in a local, Cartesian channel. Our results confirm the finding by Umurhan et al. that the perturbation amplitude follows a Ginzburg–Landau equation. We further find that the Ginzburg–Landau equation will arise for the local MRI system with shear-periodic boundary conditions, when the effects of ambipolar diffusion are considered. A detailed force balance for the saturated azimuthal velocity and vertical magnetic field demonstrates that, even when diffusive effects are important, the bulk flow saturates via the combined processes of reducing the background shear and rearranging and strengthening the background vertical magnetic field. We directly simulate the Ginzburg–Landau amplitude evolution for our system, and demonstrate the pattern formation our model predicts on long scales of length- and timescales. We compare the weakly nonlinear theory results to a direct numerical simulation of the MRI in a thin-gap Taylor Couette flow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Interaction-induced backscattering in short quantum wires

We study interaction-induced backscattering in clean quantum wires with adiabatic contacts exposed to a voltage bias. Particle backscattering relaxes such systems to a fully equilibrated steady state only on length scales exponentially large in the ratio of bandwidth of excitations and temperature. Here in this paper we focus on shorter wires in which full equilibration is not accomplished. Signatures of relaxation then are due to backscattering of hole excitations close to the band bottom which perform a diffusive motion in momentum space while scattering from excitations at the Fermi level. This is reminiscent to the first passage problem of a Brownian particle and, regardless of the interaction strength, can be described by an inhomogeneous Fokker-Planck equation. From general solutions of the latter we calculate the hole backscattering rate for different wire lengths and discuss the resulting length dependence of interaction-induced correction to the conductance of a clean single channel quantum wire.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations

Many of water’s remarkable properties arise from its tendency to form an intricate and robust hydrogen bond network. Understanding the dynamics that govern this network is fundamental to elucidating the behavior of pure water and water in biological and physical systems. In ultrafast nonlinear infrared experiments, the accessible time scales are limited by water’s rapid vibrational relaxation (1.8 ps for dilute HOD in H 2 O), precluding interrogation of slow hydrogen bond evolution in non-bulk systems. Here in this paper, hydrogen bonding dynamics in bulk D 2 O were studied from the perspective of the much longer lived (36.2 ps) CN stretch mode of selenocyanate (SeCN-) using polarization selective pump-probe (PSPP) experiments, two-dimensional infrared (2D IR) vibrational echo spectroscopy, and molecular dynamics simulations. The simulations make use of the empirical frequency mapping approach, applied to SeCN - for the first time. The PSPP experiments and simulations show that the orientational correlation function decays via fast (2.0 ps) restricted angular diffusion (wobbling-in-a-cone) and complete orientational diffusive randomization (4.5 ps). Spectral diffusion, quantified in terms of the frequency-frequency correlation function, occurs on two time scales. The initial 0.6 ps time scale is attributed to small length and angle fluctuations of the hydrogen bonds between water and SeCN - . The second 1.4 ps measured time scale, identical to that for HOD in bulk D 2 O, reports on the collective reorganization of the water hydrogen bond network around the anion. Lastly, the experiments and simulations provide details of the anion-water hydrogen bonding and demonstrate that SeCN- is a reliable vibrational probe of the ultrafast spectroscopy of water.

14 SOLAR ENERGY↗
DOE OSTI2023

SMPS data from TAMU TRACER campaign in the Houston TX region from July to September 2022

During TRACER, the Texas A&M Rapid Onsite Atmospheric Measurements Van (ROAM-V) was deployed to capture airmasses behind (maritime) and ahead (continental) of the passage of the sea-breeze front through Houston. On select sampling days, ROAM-V sampled in the morning/mid-day on the coast and then transited to a second inland site for the afternoon/evening. The suite of instruments deployed on ROAM-V included a Condensation Particle Counter (CPC; GRIMM Model 5.403 CPC), Scanning Mobility Particle Sizer (SMPS; TSI 3750 detector, TSI 3082 classifier, TSI 3088 neutralizer, TSI 3081A Differential Mobility Analyzer), Cloud Condensation Nuclei counter (Droplet Measurement Technologies CCN Counter), micro pulse lidar (Droplet Measurement Technologies Micro Pulse LiDAR (miniMPL)), and a Davis Rotating Uniform size-cut Monitor (DRUM; DRUMAir 4-DRUM). Before sampling at each location, the latitude and longitude were recorded using the GPS on the phone application “My Altitude”. Onboard the ROAM-V, aerosol samples are drawn through a shared isokinetic inlet at a flow rate ranging from 3.5 to 7.0 LPM. A portion of this flow, 1.0 LPM, is directed through TSI's 0.071 cm impactor attached to the classifier of the SMPS setup. The SMPS’s DMA and CPC are connected through a 20.3 cm length of 0.48 cm diameter tubing. Measured SMPS size distributions were used to calculate size-dependent particle losses for each SMPS scan. Particle losses from diffusion (based on Kesten, 1991 and Gormley, 1949) and inertial impaction in 90-degree bends (based on Aerosol Measurement, 2011 and Crane, 1977) were included in the loss calculation. This data was collected for ARM Field Campaign AFC07055 and supported by DOE ASR grant DE-SC0021047. For any further questions, please feel free to contact the instrument PI, Sarah D. Brooks, sbrooks@tamu.edu. Kesten et. al. Calibration of a TSI Model 3025 Ultrafine Condensation Particle Counter. Aerosol Science and Technology, 15:2, 107-111, 1991. Gormley et. al. Diffusion from a Stream Flowing through a Cylindrical Tube. Proceedings of the Royal Irish Academy, Vol 52, 163-169, 1948. Aerosol Measurement: Principles, Techniques, and Applications, Third Edition. John Wiley & Sons, Inc, 2011. Crane et. al. Inertial Deposition of Particles in a Bent Pipe. Journal of Aerosol Science, Vol 8, 161-170, 1977.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

On Integral of a Semi-Markov Diffusion Process

Let (X(t)) (t ≥ 0) be a semi-Markov diffusion process. The process (J(T )) (T ≥ 0) equal to the integral of (X(t)) on interval [0, T ) is studied. The relation between one-dimensional differential equation of the second order of elliptical type and asymptotics of a solution to Dirichlet problem on an interval with length tending to zero is established. This relation is used to derive a differential equation for the Laplace transform of the semi-Markov generating function of the process (J(t)).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Tractometry of the Human Connectome Project: resources and insights

The Human Connectome Project (HCP) has become a keystone dataset in human neuroscience, with a plethora of important applications in advancing brain imaging methods and an understanding of the human brain. We focused on tractometry of HCP diffusion-weighted MRI (dMRI) data. We used an open-source software library (pyAFQ; https://yeatmanlab.github.io/pyAFQ) to perform probabilistic tractography and delineate the major white matter pathways in the HCP subjects that have a complete dMRI acquisition (n = 1,041). We used diffusion kurtosis imaging (DKI) to model white matter microstructure in each voxel of the white matter, and extracted tract profiles of DKI-derived tissue properties along the length of the tracts. We explored the empirical properties of the data: first, we assessed the heritability of DKI tissue properties using the known genetic linkage of the large number of twin pairs sampled in HCP. Second, we tested the ability of tractometry to serve as the basis for predictive models of individual characteristics (e.g., age, crystallized/fluid intelligence, reading ability, etc.), compared to local connectome features. To facilitate the exploration of the dataset we created a new web-based visualization tool and use this tool to visualize the data in the HCP tractometry dataset. Finally, we used the HCP dataset as a test-bed for a new technological innovation: the TRX file-format for representation of dMRI-based streamlines. We released the processing outputs and tract profiles as a publicly available data resource through the AWS Open Data program's Open Neurodata repository. We found heritability as high as 0.9 for DKI-based metrics in some brain pathways. We also found that tractometry extracts as much useful information about individual differences as the local connectome method. We released a new web-based visualization tool for tractometry—“Tractoscope” (https://nrdg.github.io/tractoscope). We found that the TRX files require considerably less disk space-a crucial attribute for large datasets like HCP. In addition, TRX incorporates a specification for grouping streamlines, further simplifying tractometry analysis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Effect of Framework Composition and NH 3 on the Diffusion of Cu + in Cu-CHA Catalysts Predicted by Machine-Learning Accelerated Molecular Dynamics

Cu-exchanged zeolites rely on mobile solvated Cu + cations for their catalytic activity, but the role of the framework composition in transport is not fully understood. Ab initio molecular dynamics simulations can provide quantitative atomistic insight but are too computationally expensive to explore large length and time scales or diverse compositions. We report a machine-learning interatomic potential that accurately reproduces ab initio results and effectively generalizes to allow multinanosecond simulations of large supercells and diverse chemical compositions. Biased and unbiased simulations of [Cu(NH 3 ) 2 ] + mobility show that aluminum pairing in eight-membered rings accelerates local hopping and demonstrate that increased NH 3 concentration enhances long-range diffusion. The probability of finding two [Cu(NH 3 ) 2 ] + complexes in the same cage, which is key for SCR-NOx reaction, increases with Cu content and Al content but does not correlate with the long-range mobility of Cu + . Supporting experimental evidence was obtained from reactivity tests of Cu-CHA catalysts with a controlled chemical composition.

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

Fractional Laplacian spectral approach to turbulence in a dusty plasma monolayer

This work presents an analytical investigation of anomalous diffusion and turbulence in a dusty plasma monolayer, where energy transport across scales leads to the spontaneous formation of spatially disordered patterns. Many-body simulations of 10,000-particle dusty plasma monolayers are used to demonstrate how the global dynamics depend on the statistical properties of the dust assembly for realistic laboratory conditions. We find that disorder due to variations in the dust size distribution and charge-driven nonlocal interactions resulting in anomalous dust diffusion are key factors for the onset of instabilities. The resulting dynamics exhibit features of inertial turbulence over slightly more than half a decade of scales proportional or smaller than the Debye shielding length. These processes are examined analytically using a recently developed Fractional Laplacian Spectral (FLS) technique, which identifies the active energy channels as a function of scale, disorder concentration, and features of the nonlocal-interactions. The predictions from the theoretical (spectral) analysis demonstrate agreement with the results from the many-body (kinetic) simulations, thus providing a powerful tool for the study of active turbulence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Theory and simulations of rotating convection

We study thermal convection in a rotating fluid in order to better understand the properties of convection zones in rotating stars and planets. We first derive a mixing-length theory for rapidly rotating convection, arriving at the results of Stevenson via simple physical arguments. The theory predicts the properties of convection as a function of the imposed heat flux and rotation rate, independent of microscopic diffusivities. In particular, it predicts the mean temperature gradient, the rms velocity and temperature fluctuations, and the size of the eddies that dominate heat transport. We test all of these predictions with high resolution three-dimensional hydrodynamical simulations of Boussinesq convection in a Cartesian box. The results agree remarkably well with the theory across more than two orders of magnitude in rotation rate. For example, the temperature gradient is predicted to scale as the rotation rate to the four-fifths power at fixed flux, and the simulations yield 0.75 ± 0.06. We conclude that the mixing-length theory is a solid foundation for understanding the properties of convection zones in rotating stars and planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Modeling the Mesoscale Transport of Lithium-Magnetite Electrodes Using Insight from Discharge and Voltage Recovery Experiments

A multi-scale mathematical model, which accounts for mass transport on the crystal and agglomerate length-scales, is used to investigate the electrochemical performance of lithium-magnetite electrochemical cells. Experimental discharge and voltage recovery data are compared to three sets of simulations, which incorporate crystal-only, agglomerate-only, or multi-scale transport effects. Mass transport diffusion coefficients are determined by fitting the simulated voltage recovery times to experimental data. In addition, a further extension of the multi-scale model is proposed which accounts for the impact of agglomerate size distributions on electrochemical performance. The results of the study indicate that, depending on the crystal size, the low utilization of the active material is caused by transport limitations on the agglomerate and/or crystal length-scales. For electrodes composed of small crystals (6 and 8 nm diameters), it is concluded that the transport limitations in the agglomerate are primarily responsible for the long voltage recovery times and low utilization of the active mass. In the electrodes composed of large crystals (32 nm diameter), the slow voltage recovery is attributed to transport limitations on both the agglomerate and crystal length-scales.

25 ENERGY STORAGE↗
DOE OSTI2025

In Situ Diffraction and Ex Situ Transmission X‐Ray Microscopy Studies of Solid‐State Upcycling for NMC Cathodes

Upcycling of recycled LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) cathodes offers an economical route to produce cathode materials with increased energy density (i.e., LiNi 0.8 Mn 0.1 Co 0.1 O 2 , NMC811) that meet the performance needs of present-day electric vehicles. In this work, solid-state upcycling of NMC622 via calcination with Ni(OH) 2 and LiOH was monitored using in situ synchrotron powder X-ray diffraction measurements. Sequential Rietveld refinements indicate that the calcination proceeds by initially converting Ni(OH) 2 to a rocksalt NiO phase followed by lithiation of NiO to form LiNiO 2 (LNO), with both NMC and LNO phases present in nearly equal proportions at the calcination endpoint. Variable-energy transmission X-ray microscopy tomograms of upcycled samples reveal that the NMC and LNO domains are intermixed at sub-micron length scales. Depth-dependent analysis of multi-elemental fitting maps matches the expected NMC811 composition at the secondary particle level and indicates that transition metal diffusion is not limited by the secondary particle size.

cathode upcycling↗
DOE OSTI2016

Dephasing enhanced spin transport in the ergodic phase of a many‐body localizable system

We study high temperature spin transport in a disordered Heisenberg chain in the ergodic regime when bulk dephasing is present. We find that while dephasing always renders the transport diffusive, there is nonetheless a remnant of the diffusive to sub‐diffusive transition found in a system without dephasing manifested in the behaviour of the diffusion constant with the dephasing strength. By studying finite‐size effects we show numerically and theoretically that this feature is caused by the competition between large crossover length scales associated to disorder and dephasing that control the dynamics observed in the thermodynamic limit. We demonstrate that this competition may lead to a dephasing enhanced transport in this model. image

Žnidarič, Marko↗
DOE OSTI2016

Synthesis of α-MoO{sub 3} nanoplates using organic aliphatic acids and investigation of sunlight enhanced photodegradation of organic dyes

Graphical abstract: Thermodynamically stable α-MoO{sub 3} nanoplates and nanorods were synthesized using organic structure controlling agents and demonstrated sun light enhanced photocatalytic degradation of methylene blue (MB) and rhodamine blue (Rh-B) dyes in aqueous solution. - Highlights: • α-MoO{sub 3} hexagonal nanoplates using organic structure controlling agents. • Tunable optical band gap of MoO{sub 3}. • Demonstrated strong sun light mediated enhanced photodegradation of methylene blue and rhodamine blue. • Photodegradation did not use any other external oxidizing agents. - Abstract: Thermodynamically stable α-MoO{sub 3} nanoplates were synthesized using organic aliphatic acids as structure controlling agents and investigated photocatalytic degradation of methylene blue (MB) and rhodamine blue (Rh-B) in presence of sun light. Three different organic aliphatic acids, citric acid (CA), tartaric acid (TA) and ethylene diamine tetra-acetic acid (EDTA), were employed to control morphologies. CA and TA predominantly produced extended hexagonal plates where EDTA gave nanorods as well as nanoplates. PXRD studies confirmed the formation of α-MoO{sub 3} nanoparticles. HR-TEM and FE-SEM reveal the formation of plate morphologies with 20–40 nm thickness, 50–100 nm diameter and 600 nm lengths. The different morphologies of α-MoO{sub 3} nanoparticles lead to the tunable optical band gap between 2.80 and 2.98 eV which was obtained from diffused reflectance spectra (DRS). Interestingly, the synthesized α-MoO{sub 3} nanoplates exhibited strong photocatalytic degradation of MB and Rh-B up to 99% in presence of sun light without using any oxidizing agents.

36 MATERIALS SCIENCE↗
DOE OSTI2023

On the evolution of scalar iso-surface area density in a turbulent mixing layer

In this paper, the transport equation for scalar iso-surface area density (Σ) in a turbulent, temporally developing mixing layer is examined. Exploring the spatial and temporal evolution of the terms in the Σ transport equation is vital to improving our understanding of turbulent flows characterized by distinct interfaces, e.g. the flame surface or the turbulent/non-turbulent interface. Previous work reported by the authors identified that Σ exhibits self-similar behaviour consistent with the development of the temporal mixing layer. Accordingly, each of the terms in the Σ transport equation is found to behave in a self-similar manner, though there are notable differences in the self-similar behaviours for each term. Based on the results presented herein, it is suggested that the rate of change of Σ (∂Σ/∂t) and the advection term scale with hλ Φ /ΔU, where h is the width of the mixing layer, λ Φ is the scalar Taylor length scale and ΔU is the velocity difference. The production and destruction terms are found to scale with an additional factor (ReSc) 1/2 . In contrast, the molecular diffusion term is found to scale with a factor (ReSc) –1/2 compared to ∂Σ/∂t. Importantly, it is found that the difference between the production and destruction terms, or net surface ‘stretch’, scales with the same factor as ∂Σ/∂t and the advection term, which may have a significant impact on how the evolution of Σ is understood and modelled in turbulent flows.

42 ENGINEERING↗
DOE OSTI2019

Efficient carrier transport in GRIN-SCH transistor lasers

We report analytical and theoretical results of simulation of a graded-base, single quantum well (SQW) transistor laser (TL). Using an appropriate carrier transport model, device performances for different confinement structures are studies. Physical parameters including the diffusion constant and optical confinement factor are calculated, and the dependence of the optical response on both current level and structure design (e.g. base doping and cavity length) is investigated. Simulation results show that using graded index layers of Al{sub ξ}Ga{sub 1 − ξ}As (ξ: 0.1 → 0) in the left-hand side of the QW and Al{sub ξ}Ga{sub 1 − ξ}As (ξ: 0.05 → 0) in the right-hand side of the QW (instead of GaAs in the base region) increases the optical output power by a factor of 3, eliminates completely the resonance peak, and most interestingly increases optical bandwidth by ∼37% compared to the conventional (i.e. non-graded base) structure. (lasers)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Ultrastructure of Shewanella oneidensis MR-1 nanowires revealed by electron cryotomography

Significance Recent findings from in vivo fluorescence and immunolabeling measurements hinted at the possible role of outer membrane (OM) extensions as Shewanella oneidensis MR-1 nanowires. However, a detailed understanding of the architecture and electron transport mechanism along OM extensions was lacking. In this work, we report a unique setup for correlative light and electron microscopy of Shewanella OM extensions and demonstrate that they are chains of interconnected outer membrane vesicles with densities, consistent with periplasmic and OM cytochromes, distributed along their length. We propose, based on the packing density of cytochromes measured from electron cryotomograms, that the electron transport mechanism involves a combination of direct electron hopping and diffusion of electron carriers.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1976

Similarity theory of the buoyantly interactive planetary boundary layer with entrainment

A similarity model is developed for the vertical profiles of turbulent flow variables in an entraining turbulent boundary layer of arbitrary buoyant stability. In the general formulation the vertical profiles, internal rotation of the velocity vector, discontinuities or jumps at a capping inversion and bulk aerodynamic coefficients of the boundary layer are given by solutions to a system of ordinary differential equations in the similarity variable. To close the system, a formulation for buoyantly interactive eddy diffusivity in the boundary layer is introduced which recovers Monin-Obukhov similarity near the surface and incorporates a hypothesis accounting for the observed variation of mixing length throughout the boundary layer. The model is tested in simplified versions which depend only on roughness, surface buoyancy, and Coriolis effects by comparison with planetary-boundary-layer wind- and temperature-profile observations, measurements of flat-plate boundary layers in a thermally stratified wind tunnel and observations of profiles of terms in the turbulent kinetic-energy budget of convective planetary boundary layers. On balance, the simplified model reproduced the trend of these various observations and experiments reasonably well, suggesting that the full similarity formulation be pursued further.

Hoffert, M. I.↗
NASA NTRS1980

On the calculation of turbulent heat transport downstream from an abrupt pipe expansion

A numerical study is reported of flow and heat transfer in the separated flow region created by an abrupt pipe expansion. Computations employed an adaptation of the TEACH-2E computer program with the standard model of turbulence. Emphasis is given to the simulation, from both a physical and numerical viewpoint, of the region in the immediate vicinity of the wall where turbulent transport gives way to molecular conduction and diffusion. Wall resistance laws or wall functions used to bridge this near-wall region are based on the idea that, beyond the viscous sublayer, the turbulent length scale is universal, increasing linearly with distance from the wall. Predictions of expermental data for a diameter ratio of 0.54 show generally encouraging agreement with experiment. At a diameter of 0.43 different trends are discernible between measurement and calculation though this appears to be due to effects unconnected with the wall region studied.

Chieng, C. C.↗