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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Diffuse X-ray scattering from polished silicon: application of the distorted wave Born approximation

Measured diffuse X-ray scattering data for a `smooth' as well as for a `rough' silicon sample were fit to theoretical expressions within the distorted wave Born approximation (DWBA). Data for the power spectral density (PSD) for both samples were also obtained by means of atomic force microscopy and optical interferometry. The Fourier transforms of trial correlation functions were fit to the PSD data and then applied to the DWBA formalism. The net correlation functions needed to fit the PSD data for each sample comprised the sum of two terms with different cutoff lengths and different self-affine fractal exponents. At zero distance these correlation functions added up to yield net values of σ 2 = (2) 2 and (71) 2 Å 2 for the smooth and rough samples, respectively. X-ray scattering data were obtained at beamline 1-BM of the Advanced Photon Source. Data and fits at values of q z = 0.05 and 0.10 Å −1 for the smooth sample are reported. Good fits for the smooth sample were obtained at both q z values simultaneously, that is, identical fitting parameters were applied at both values of q z . The smooth sample also exhibited weak Yoneda wings and a clear distinction between the strong specular scattering and the weak diffuse scattering. Data for the rough sample were qualitatively different and exhibited very weak scattering at the specular condition in contrast to extremely large Yoneda wings. Fits for the rough sample are reported for q z = 0.04, 0.05, and 0.06 Å −1 . Although the large Yoneda wings could be fit quite well in both position and amplitude, scattering near the specular condition could not be equally well fit by applying the same fitting parameters at all values of q z . Albeit imperfect, best-fitting results at the specular condition were obtained by invoking only diffuse scattering, that is, without including a separate theoretical expression for specular scattering.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Computational approaches to model X-ray photon correlation spectroscopy from molecular dynamics

X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. Furthermore, the computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Fiber optic instrumentation for nuclear fuels and materials irradiations

The ability to predict the safety and reliability of new and advanced nuclear fuels and materials requires high-fidelity measurements during instrumented irradiation experiments. Optical fiber-based sensors are promising candidates for instrumentation in high-temperature (300-1200 C. degrees) irradiation environments, provided that signal attenuation due to radiation damage and/or high-temperature operation is not prohibitively large. To determine the feasibility of using silica optical fibers in instrumented irradiation capsules, a computational model has been developed to predict broadband optical attenuation in fused silica fiber materials as a function of time, temperature, and dose. Defect concentrations are calculated using a set of 11 coupled differential equations that include neutron-induced displacement, radiation-induced bond cleavage at precursor sites, and thermally-assisted molecular diffusion and defect recombination at elevated temperatures. Defect concentrations are coupled with the known optical properties of the various defects in fused silica to predict optical attenuation. The effects of radiation-induced compaction (i.e., formation of the 'metamict' phase) on the optical attenuation are also included. Results show that elevated temperatures significantly reduce attenuation resulting from defect centers (attenuation below ∼750 nm) as well as attenuation resulting from radiation-induced compaction (attenuation above ∼800 nm). The predicted attenuation is acceptable for most fiber optic-based sensor systems with a dynamic range on the order of 20-50 dB for a reasonable length (1-2 meters) of fiber in the high-flux region. Many optical components use a wavelength of 850 nm, which lies in the low-attenuation window. An irradiation campaign has been initiated to provide temperature-dependent optical attenuation data at high dose to validate the predictive model. (author)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries

An atomistically informed mesoscale model is developed for the deposition of a discharge product in a Li-O{sub 2} battery. This mescocale model includes particle growth and coarsening as well as a simplified nucleation model. The model involves LiO{sub 2} formation through reaction of O{sub 2}{sup −} and Li{sup +} in the electrolyte, which deposits on the cathode surface when the LiO{sub 2} concentration reaches supersaturation in the electrolyte. A reaction-diffusion (rate-equation) model is used to describe the processes occurring in the electrolyte and a phase-field model is used to capture microstructural evolution. This model predicts that coarsening, in which large particles grow and small ones disappear, has a substantial effect on the size distribution of the LiO{sub 2} particles during the discharge process. The size evolution during discharge is the result of the interplay between this coarsening process and particle growth. The growth through continued deposition of LiO{sub 2} has the effect of causing large particles to grow ever faster while delaying the dissolution of small particles. The predicted size evolution is consistent with experimental results for a previously reported cathode material based on activated carbon during discharge and when it is at rest, although kinetic factors need to be included. The approach described in this paper synergistically combines models on different length scales with experimental observations and should have applications in studying other related discharge processes, such as Li{sub 2}O{sub 2} deposition, in Li-O{sub 2} batteries and nucleation and growth in Li-S batteries.

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

Ion Atmosphere of Wormlike Micelles Profiled by Contrast Variation Small-Angle Neutron Scattering

Structural studies of wormlike micelles have so far mostly focused on the conformational properties of surfactant aggregates. The diffuse ionic atmosphere, which has a profound influence on various micellization phenomena such as thermodynamic stability and structural polymorphism, remains largely unexplored experimentally. In this report a strategy of contrast variation small-angle neutron scattering for this crucial structural study is outlined. Underlined by a general criterion established for unbiasedly identifying the length scale relevant to charge association from the spectral evolution, our analytical framework can provide a quantitative description of counterion distribution in a mathematically tractable manner. Overall, our method can be conveniently extended to facilitate structural studies of complex multicomponent systems using contrast variation neutron scattering.

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

Simulation of polymerization induced phase separation in model thermosets

Polymerization induced phase separation (PIPS) in a three component thermoset is studied using molecular dynamics simulations of a new coarse-grained thermoset model. The system includes two crosslinker molecules, which differ in their glass transition temperatures (T g ) and chain length and thus have the potential for phase separation. Here, one crosslinker has a high T g corresponding to a rubbery behavior, and simulations were performed for a short length (4 beads) and a long length (33 beads). The resin and other crosslinker have low T g . A coarse-grained model is developed with these features and with interaction parameters determined so that for either rubbery crosslinker length, the system is in the liquid state at the cure temperature. For sufficiently slow reaction rates, the long rubbery molecule exhibits PIPS into a bicontinuous array of nanoscale domains, but the short one does not, reproducing recent experimental results. The simulations demonstrate that the reaction rates must be slow enough to allow diffusion to yield phase separation. Particularly, the reaction rate corresponding to the secondary amine must be very slow, else the structure of crosslinked clusters and the substantially increased diffusion time will prevent PIPS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Characterising CCDs with cosmic rays

The properties of cosmic ray muons make them a useful probe for measuring the properties of thick, fully depleted CCD sensors. The known energy deposition per unit length allows measurement of the gain of the sensor's amplifiers, whilst the straightness of the tracks allows for a crude assessment of the static lateral electric fields at the sensor's edges. The small volume in which the muons deposit their energy allows measurement of the contribution to the PSF from the diffusion of charge as it drifts across the sensor. In this work we present a validation of the cosmic ray gain measurement technique by comparing with radioisotope gain measurments, and calculate the charge diffusion coefficient for prototype LSST sensors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Multiscale Thermomechanical Damage Model with Internal State Variables for Ceramic Matrix Composites

A length scale-dependent matrix damage model has been developed to simulate the response of ceramic matrix composites (CMCs). This model captures damage initiation and propagation in the brittle matrix material by employing internal state variable (ISV) theory within a multiscale modeling framework to obtain damaged matrix stress-strain constitutive relationships at each length scale. Material degradation due to matrix cracking is captured by a damage variable determined using fracture mechanics and the self-consistent scheme. An additional state variable is introduced to capture the nucleation and growth of matrix porosity, a key mechanism contributing to matrix nonlinearity. Porosity occurs as a result of material diffusion around grain boundaries and the growth of the porosity state variable is related to the material entropy dissipation and the volumetric strain. The nonlinear predictive capabilities of the material model are demonstrated for monolithic silicon carbide, unidirectional (UD) carbon fiber/silicon carbide matrix (C/SiC) CMC, and five-harness satin (5HS) woven C/SiC CMC.

Skinner, Travis D.↗
NASA NTRS2000

Structure and Soot Properties of Nonbuoyant Ethylene/Air Laminar Jet Diffusion Flames

The structure and soot properties of round, soot-emitting, nonbuoyant, laminar jet diffusion flames are described, based on long-duration (175-230/s) experiments at microgravity carried out on orbit In the Space Shuttle Columbia. Experiments] conditions included ethylene-fueled flames burning in still air at nominal pressures of 50 and 100 kPa and an ambient temperature of 300 K with luminous Annie lengths of 49-64 mm. Measurements included luminous flame shapes using color video imaging, soot concentration (volume fraction) distributions using deconvoluted laser extinction imaging, soot temperature distributions using deconvoluted multiline emission imaging, gas temperature distributions at fuel-lean (plume) conditions using thermocouple probes, not structure distributions using thermophoretic sampling and analysis by transmission electron microscopy, and flame radiation using a radiometer. The present flames were larger, and emitted soot men readily, than comparable observed during ground-based microgravity experiments due to closer approach to steady conditions resulting from the longer test times and the reduced gravitational disturbances of the space-based experiments.

Urban, D. L.↗
NASA NTRS2001

Structure and Soot Properties of Nonbuoyant Ethylene/Air Laminar Jet Diffusion Flames

The structure and soot properties of round, soot-emitting, nonbuoyant, laminar jet diffusion flames are described, based on long-duration (175-230-s) experiments at microgravity carried out on orbit in the Space Shuttle Columbia. Experimental conditions included ethylene-fueled flames burning in still air at nominal pressures of 50 and 100 kPa and an ambient temperature of 300 K with luminous flame lengths of 49-64 mm Measurements included luminous flame shapes using color video imaging soot concentration (volume fraction) distributions using deconvoluted laser extinction imaging, soot temperature distributions using deconvoluted multiline emission imaging, gas temperature distributions at fuel-lean (plume) conditions using thermocouple probes, soot structure distributions using thermophoretic sampling and analysis by transmission electron microscopy, and flame radiation using a radiometer.The present flames were larger, and emitted soot more readily, than comparable flames observed during ground-based microgravity experiments due to closer approach to steady conditions resulting from the longer test times and the reduced gravitational disturbances of the space-based experiments.

Urban, D. L.↗
NASA NTRS2004

Quantitative Rainbow Schlieren Deflectometry as a Temperature Diagnostic for Spherical Flames

Numerical analysis and experimental results are presented to define a method for quantitatively measuring the temperature distribution of a spherical diffusion flame using Rainbow Schlieren Deflectometry in microgravity. First, a numerical analysis is completed to show the method can suitably determine temperature in the presence of spatially varying species composition. Also, a numerical forward-backward inversion calculation is presented to illustrate the types of calculations and deflections to be encountered. Lastly, a normal gravity demonstration of temperature measurement in an axisymmetric laminar, diffusion flame using Rainbow Schlieren deflectometry is presented. The method employed in this paper illustrates the necessary steps for the preliminary design of a Schlieren system. The largest deflections for the normal gravity flame considered in this paper are 7.4 x 10(-4) radians which can be accurately measured with 2 meter focal length collimating and decollimating optics. The experimental uncertainty of deflection is less than 5 x 10(-5) radians.

Feikema, Douglas A.↗
DOE OSTI2025

Solution‐Like Water Transport Across Molecular to Macroscopic Length Scales in Crosslinked Poly(Ethylene Glycol Diacrylate) Networks With Tailored Sidechains

Poly(ethylene glycol) (PEG)‐based materials, like PEG‐diacrylate (PEGDA), are prized for their hydrophilic, inert properties, and leveraged in hydrogels and as membrane mimics. While network chemistry is often tuned for selective transport and antifouling, fundamental understanding of water dynamics at the network surface and the impact on bulk transport is limited. We utilize Overhauser dynamic nuclear polarization (ODNP) to measure nanoscale water diffusivity near a tethered spin label at the water‐polymer surface and compare it to bulk water diffusivity from pulsed field gradient (PFG) NMR. Via active ester chemistry, spin labels and varied sidechain chemistries are introduced, modulating network hydrophilicity. Tuning network hydration through crosslinker content and functional groups further impacts water diffusivity. Results show rapid nanoscale water transport at the polymer surface, reflecting network volumetric water content, with further modulation by sidechain functionality. These findings demonstrate PEGDA's utility as a membrane mimic and the critical impact of network chemistry on water transport.

hydrogels↗
DOE OSTI2020

Leveraging Sequential Doping of Semiconducting Polymers to Enable Functionally Graded Materials for Organic Thermoelectrics

With the ability to modulate electronic properties through molecular doping coupled with ease in processability, semiconducting polymers are at the forefront in enabling organic thermoelectric devices for thermal energy management. In contrast to uniform thermoelectric material properties, an alternative route focuses on functionally graded materials (FGMs) where one spatially controls and optimizes transport properties across the length of a thermoelectric material. While primarily studied in the context of inorganic materials, the concept of FGMs for organic thermoelectrics has not been explored. Herein, we introduce how molecular doping of semiconducting polymers enables spatial compositional control of thin-film FGMs. Specifically, we utilize sequential vapor doping of poly[2,5-bis(3-tetradecylthiophen-2-yl) thieno [3,2-b]thiophene] (PBTTT) with the small molecule acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) to fabricate the simplest form of FGMs – double- segmented thin films. The two thin-film segments are of equal length (7.5 mm), but each set to different doping levels. Our study focuses on understanding the thermoelectric properties (Seebeck coefficient, α, and electronic conductivity, σ) and structural properties (through X-ray scattering, UV-vis-NIR spectroscopy, and Raman spectroscopy) within and across the two segments. We observe the presence of a small diffuse interfacial region of 0.5 – 1 mm between the two segments where the doping level and transport properties vary continuously. Despite the diffuse interface, the measured effective Seebeck coefficient (αeff) across the two segments is simply the average of α within each segment. Importantly, this experimental result is consistent with reported mathematical models describing αeff in graded thermoelectric materials. Finally, our results demonstrate the facile fabrication and characterization of functionally graded organic thermoelectric materials, providing guidelines for further development on more complex FGMs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

CORRECTING FOR INTERPLANETARY SCATTERING IN VELOCITY DISPERSION ANALYSIS OF SOLAR ENERGETIC PARTICLES

To understand the origin of Solar Energetic Particles (SEPs), we must study their injection time relative to other solar eruption manifestations. Traditionally the injection time is determined using the Velocity Dispersion Analysis (VDA) where a linear fit of the observed event onset times at 1 AU to the inverse velocities of SEPs is used to derive the injection time and path length of the first-arriving particles. VDA does not, however, take into account that the particles that produce a statistically observable onset at 1 AU have scattered in the interplanetary space. We use Monte Carlo test particle simulations of energetic protons to study the effect of particle scattering on the observable SEP event onset above pre-event background, and consequently on VDA results. We find that the VDA results are sensitive to the properties of the pre-event and event particle spectra as well as SEP injection and scattering parameters. In particular, a VDA-obtained path length that is close to the nominal Parker spiral length does not imply that the VDA injection time is correct. We study the delay to the observed onset caused by scattering of the particles and derive a simple estimate for the delay time by using the rate of intensity increase at the SEP onset as a parameter. We apply the correction to a magnetically well-connected SEP event of 2000 June 10, and show it to improve both the path length and injection time estimates, while also increasing the error limits to better reflect the inherent uncertainties of VDA.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Resistive magnetohydrodynamics simulations of the ideal tearing mode

We study the linear and nonlinear evolution of the tearing instability on thin current sheets by means of two-dimensional numerical simulations, within the framework of compressible, resistive MHD. In particular we analyze the behavior of current sheets whose inverse aspect ratio scales with the Lundquist number S as S{sup −1/3}. This scaling has been recently recognized to yield the threshold separating fast, ideal reconnection, with an evolution and growth that are independent of S provided this is high enough, as it should be natural having the ideal case as a limit for S→∞. Our simulations confirm that the tearing instability growth rate can be as fast as γ≈0.6 τ{sub A}{sup −1}, where τ{sub A} is the ideal Alfvénic time set by the macroscopic scales, for our least diffusive case with S=10{sup 7}. The expected instability dispersion relation and eigenmodes are also retrieved in the linear regime, for the values of S explored here. Moreover, in the nonlinear stage of the simulations we observe secondary events obeying the same critical scaling with S, here calculated on the local, much smaller lengths, leading to increasingly faster reconnection. These findings strongly support the idea that in a fully dynamic regime, as soon as current sheets develop, thin, and reach this critical threshold in their aspect ratio, the tearing mode is able to trigger plasmoid formation and reconnection on the local (ideal) Alfvénic timescales, as required to explain the explosive flaring activity often observed in solar and astrophysical plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1994

A Modified Mixing Length Turbulence Model for Zero and Adverse Pressure Gradients

The modified mixing length (MML) turbulence model was installed in the Proteus Navier-Stokes code, then modified to make it applicable to a wider range of flows typical of aerospace propulsion applications. The modifications are based on experimental data for three flat-plate flows having zero, mild adverse, and strong adverse pressure gradients. Three transonic diffuser test cases were run with the new version of the model in order to evaluate its performance. All results are compared with experimental data and show improvements over calculations made using the Baldwin-Lomax turbulence model, the standard algebraic model in Proteus.

Conley, Julianne M.↗
NASA NTRS1999

In-Situ Partial Pressure Measurements and Visual Observation during Crystal Growth of ZnSe by Seeded Physical Vapor Transport

An in-situ monitoring furnace was constructed with side windows to perform partial pressure measurements by optical absorption and visual observation of the growing crystal. A fused silica -rowth ampoule with a 4.5 cm long square tube between the source and the seed was prepared for the optical absorption measurements. A ZnSe crystal was grown by the seeded physical vapor transport (PVT) technique in the horizontal configuration. The growth temperature was 1120 C and the furnace translation rate was 3nmVday. Partial pressures of Se2, P(sub Se2), at three locations along the length of the growth ampoule were measured at 90 min intervals during the growth process. The measured P (sub Se2) were in the range of 2.0 to 6.5 x 10(exp -3) atm. The P(sub Se2) results indicated that the partial pressure profile was inconsistent with the results of the one-dimensional diffusion mass transport model and that the source composition shifted toward Se-rich during the run, i.e. the grown crystal was more Zn-rich than the source. The visual observation showed that the seed crystal first etched back, with greater thermal etching occurring along the edges of the seed crystal. Once the growth started, the crystal crew in a predominately contactless mode and facets were evident during growth. The crystal did not grow symmetrically which is believed to be due to the unintentional asymmetry of the radial thermal profile in the furnace.

Su, Ching-Hua↗