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DOE OSTI2016

Synthesis of half-sphere/half-funnel-shaped silica structures by reagent localization and the role of water in shape control

Role of water and ammonium hydroxide is investigated in evolution of shape of silica structures in the polyvinylpyrrolidone-pentanol emulsion droplet system. Shape control of silica structures is demonstrated by localization of the reagents. A uniform dispersion of reagents provided straight silica rods, while localization of the reagents at the emulsion droplet periphery provided a new type of structures half sphere-half funnel. The absence of water in the initial stages prompted a different nucleation process for the structure growth compared to when water was present in the intial stages. Effect of effective water concentration appeared to be related to the ease of diffusion of silica percursor inside the emulsion droplet,i.e., the higher the water concentration, the lower the silica precursor diffusion. Additionally, mixing the reagents in different combinations before adding to the reaction mixture also affected the silica structure thickness, length, and shape.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions

Designing optimal electrolytes is key to enhancing the performance of energy storage devices,especially relating to cycle life, efficiency, and stability.1 Specifically, for future beyond-Li ion energy storage, there is still ample room for electrolyte improvements. Among the candidates for higher gravimetric energy storage, the Li-S battery is considered quite promising, owing to its theoretical specific energy density (2600 Wh/kg) and specific capacity (1675 mAh/g) and significantly lower cost as compared to state-of-art lithium-ion batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2019

High-Pressure Vapor-Liquid Equilibria of 1-Alkyl-1-Methylpyrrolidinium Bis(trifluoromethylsulfonyl)imide Ionic Liquids and CO 2

The high-pressure vapor-liquid equilibrium for the binary systems of carbon dioxide (CO 2 ) and a series of 1-alkyl-1-methyl pyrrolidinium bis(trifluoromethylsulfonyl)amide ionic liquids ([C n C 1 pyr][NTf 2 ] ( n = 3,4,6)) are reported at 298.15, 318.15 and 338.15 K and at pressures up to 20 MPa. Experiments were conducted using gravimetric (IGA and XEMIS microbalances) and a volumetric method (high-pressure view cell). The solubility of CO 2 in pyrrolidinium ionic liquids increases with decreasing temperature and increasing pressure. The CO 2 solubility also slightly increases with increase in alkyl chain length on the pyrrolidinium cation. Molar volume and volume expansion of CO 2 + IL mixtures are also reported. The Fickian diffusion of CO 2 in pyrrolidinium based ionic liquids (~10 -10 m 2 ·s -1 ) was calculated at pressures of up to 2 MPa and found to be at the same order of magnitude but slightly lower than the diffusivity of CO 2 in imidazolium based ionic liquid with the [NTf 2 ] anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Cross-plane Thermoelectric and Thermionic Transport across Au/ h -BN/Graphene Heterostructures

Here, the thermoelectric voltage generated at an atomically abrupt interface has not been studied exclusively because of the lack of established measurement tools and techniques. Atomically thin 2D materials provide an excellent platform for studying the thermoelectric transport at these interfaces. Here, we report a novel technique and device structure to probe the thermoelectric transport across Au/ h -BN/graphene heterostructures. An indium tin oxide (ITO) transparent electrical heater is patterned on top of this heterostructure, enabling Raman spectroscopy and thermometry to be obtained from the graphene top electrode in situ under device operating conditions. Here, an AC voltage V(ω) is applied to the ITO heater and the thermoelectric voltage across the Au/ h -BN/graphene heterostructure is measured at 2ω using a lock-in amplifier. We report the Seebeck coefficient for our thermoelectric structure to be –215 μV/K. The Au/graphene/ h -BN heterostructures enable us to explore thermoelectric and thermal transport on nanometer length scales in a regime of extremely short length scales. The thermoelectric voltage generated at the graphene/ h -BN interface is due to thermionic emission rather than bulk diffusive transport. As such, this should be thought of as an interfacial Seebeck coefficient rather than a Seebeck coefficient of the constituent materials.

42 ENGINEERING↗

DOE OSTI2024

Small resonant magnetic perturbations result in three-dimensional material transport in the fusion plasma edge

Erosion patterns in a 3D magnetic topology are significantly altered when compared to an axisymmetric scenario due to differences in the impurity transport in a plasma environment. When resonant magnetic perturbations are applied in L-Mode discharges, eroded impurities can buildup in regions where an axisymmetric plasma would otherwise lead to zones of net erosion across the full toroidal length of the divertor. The reduction on the local and integrated erosion observed across a parametric study of the anomalous diffusion and impurity content in a plasma, can lead to the extension of divertor lifetimes in low power scenarios when 3D fields are applied. By contrast, in axisymmetric scenarios, most of the carbon eroded from the divertor are carried away to the far scrape-off layer.

DIII-D↗

NASA NTRS1981

On the magnetic viscosity in Keplerian accretion disks

The paper develops a model for the anomalous viscosity in accretion disks based on the hypothesis that the hydrodynamic turbulence within the disk takes the form of spatially localized magnetic flux cells. The local shear flow due to Keplerian differential rotation distorts the flux cell topology, converting shear flow energy into magnetic energy. In the radial diffusion approximation, the kinematic viscosity is estimated from the radial displacement and is shown to maximize at flux cell scale lengths for which the shear flow stopping and reconnection times are equal.

Coroniti, F. V.↗

NASA NTRS1981

Analytical description of charged particle transport along arbitrary guiding-field configurations

Focused particle transport is analyzed in terms of partial differential equations which are applicable to arbitrary spatial variations of the mean free path and the focusing length. A distribution function for transport is written in two forms of the Boltzmann equation and a coefficient of spatial diffusion is defined. Changes from a nearly coherent propagation of flare particles in regions of strong focusing near the sun to ordinary diffusion in the outer solar system are described as supercoherent transitions. A solution to the steady state problem is developed and results are presented for a monopolar guiding field configuration with isotropic diffusion gradually giving way to anisotropy in a region suggestive of a collimated beam of particles streaming away from its source.

Earl, J. A.↗

NASA NTRS1988

An experimental study of air-assist atomizer spray flames

It is noted that air-assisted atomizer spray flames encountered in furnaces, boilers, and gas turbine combustors possess a more complex structure than homogeneous turbulent diffusion flames, due to the swirling motion introduced into the fuel and air flows for the control of flame stability, length, combustion intensity, and efficiency. Detailed comparisons are presented between burning and nonburning condition measurements of these flames obtained by nonintrusive light scattering phase/Doppler detection. Spray structure is found to be drastically changed within the flame reaction zone, with changes in the magnitude and shape of drop number density, liquid flux, mean drop size diameter, and drop mean axial velocity radial distributions.

Mao, Chien-Pei↗

NASA NTRS1988

Analysis of homogeneous turbulent reacting flows

Full turbulence simulations at low Reynolds numbers were made for the single-step, irreversible, bimolecular reaction between non-premixed reactants in isochoric, decaying homogeneous turbulence. Various initial conditions for the scalar field were used in the simulations to control the initial scalar dissipation length scale, and simulations were also made for temperature-dependent reaction rates and for non-stoichiometric and unequal diffusivity conditions. Joint probability density functions (pdf's), conditional pdf's, and various statistical quantities appearing in the moment equations were computed. Preliminary analysis of the results indicates that compressive strain-rate correlates better than other dynamical quantities with local reaction rate, and the locations of peak reaction rates seem to be insensitive to the scalar field initial conditions.

Leonard, A. D.↗

NASA NTRS1991

Static versus dynamical cosmic-ray halos

The dynamical halo of the Galaxy offers a natural explanation for the form of the variation of cosmic-ray path length with energy. The variation above 1 GeV per nucleon can be understood as due to the variation of the diffusion coefficient, and hence the resident time in the galaxy, with energy. The flattening of the curve below 1 GeV per nucleon is seen to mark a transition to a convection dominated regime where the variation of the diffusion coefficient is no longer a determining factor. It is possible that the random motion of the cosmic rays about the galaxy that prevents us from seeing their sources in a clear manner may enable us to extract information about the galaxy at large and learn something about its large scale motions.

Jones, Frank C.↗

NASA NTRS1993

Equatorial ground ice on Mars: Steady-state stability

Current Martian equatorial surface temperatures are too warm for water ice to exist at the surface for any appreciable length of time before subliming into the atmosphere. Subsurface temperatures are generally warmer still and, despite the presence of a diffusive barrier of porous regolith material, it has been shown by Smoluchowski, Clifford and Hillel, and Fanale et al. that buried ground ice will also sublime and be lost to the atmosphere in a relatively short time. We investigate the behavior of this subliming subsurface ice and show that it is possible for ice to maintain at a steady-state depth, where sublimation and diffusive loss to the atmosphere is balanced by resupply from beneath by diffusion and recondensation of either a deeper buried ice deposits or ground water. We examine the behavior of equatorial ground ice with a numercial time-marching molecular diffusion model. In our model we allow for diffusion of water vapor through a porous regolith, variations in diffusivity and porosity with ice content, and recondensation of sublimed water vapor. A regolith containing considerable amounts of ice can still be very porous, allowing water vapor to diffuse up from deeper within the ice layer where temperatures are warmer due to the geothermal gradient. This vapor can then recondense nearer to the surface where ice had previously sublimed and been lost to the atmosphere. As a result we find that ice deposits migrate to find a steady-state depth, which represents a balance between diffusive loss to the atmosphere through the overlying porous regolith and diffusive resupply through a porous icy regolith below. This depth depends primarily on the long-term mean surface temperature and the nature of the geothermal gradient, and is independent of the ice-free porosity and the regolith diffusivity. Only the rate of loss of ground ice depends on diffusive properties.

Mellon, Michael T.↗

DOE OSTI2018

A comment on the position dependent diffusion coefficient representation of structural heterogeneity

Experimental studies of the variation of the mean square displacement (MSD) of a particle in a confined colloid suspension that exhibits density variations on the scale length of the particle diameter are not in agreement with the prediction that the spatial variation in MSD should mimic the spatial variation in density. The predicted behavior is derived from the expectation that the MSD of a particle depends on the system density and the assumption that the force acting on a particle is a point function of position. The experimental data are obtained from studies of the MSDs of particles in narrow ribbon channels and between narrowly spaced parallel plates and from new data, reported herein, of the radial and azimuthal MSDs of a colloid particle in a dense colloid suspension confined to a small circular cavity. In each of these geometries, a dense colloid suspension exhibits pronounced density oscillations with spacing of a particle diameter. We remove the discrepancy between prediction and experiment using the Fisher-Methfessel interpretation of how local equilibrium in an inhomogeneous system is maintained to argue that the force acting on a particle is delocalized over a volume with radius equal to a particle diameter. Our interpretation has relevance to the relationship between the scale of inhomogeneity and the utility of translation of the particle MSD into a position dependent diffusion coefficient and to the use of a spatially dependent diffusion coefficient to describe mass transport in a heterogeneous system.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1975

Diffused guides for distributed-feedback lasers

Proposed waveguide is hollow cylindrical pipe. Inside channel surface is infused with gas or metal molecules, forming periodic cross sections along entire length. Light is scattered at periodic infusions, resulting in distributed feedback. Configuration is suited for capillary gas lasers.

Elachi, C.↗

DOE OSTI2022

Predicting path-dependent diffusion barrier spectra in vast compositional space of multi-principal element alloys via convolutional neural networks

The emergent multi-principal element alloys (MPEAs) provide a vast compositional space to search for novel materials for technological advances. How to screen promising compositions from such an ample design space for targeted properties is a grand challenge. In this report, we demonstrate the state-of-the-art deep learning technology—convolutional neural network (CNN)—in predicting path-dependent vacancy migration energy barrier spectra, which are critical to diffusion behavior and many high-temperature properties, in the hyperdimensional composition space of MPEAs. The developed CNN model, fully capturing local chemical features surrounding each vacancy, accurately and efficiently predicts migration energy barrier of MPEAs with different degrees of chemical short-range order and at any unseen compositions. By varying the size of the local region encapsulating vacancy in the CNN model, we reveal that the length scale influencing vacancy migration is surprisingly extensive, up to its six nearest neighboring shells. The efforts of the CNN model make it promising for developing a database of diffusion barriers for various MPEA systems, which would have profound implications for accelerating alloy screening and discovering new compositions with desirable properties.

36 MATERIALS SCIENCE↗

NASA NTRS1977

Investigation of the applications of GEOS-3 radar altimeter data in remote sensing of land and sea features

A number of GEOS-3 passes over the Atlantic Ocean and Southeastern U.S. are examined. Surface-truth and radar altimeter data comparisons are given in terms of surface correlation length, signal fluctuation characteristics, and altitude tracker dynamic response. Detailed analyses are given regarding spatial resolution and its dependency on angular backscatter behavior. These analyses include data from passes over ocean (diffuse scatter), land (large body scatter), and mirror-like inland water areas (pseudo-specular scatter). Altimeter data are examined for a pass over a large reservoir and marsh area of differing water levels; this geometry represents a stepchange in altitude which is usable in determination of the transient response of the tracker. The extent to which pulse-length limited operation pertains over-land is examined. A Wiener filter altitude algorithm is discussed which permits specification of tracker variance and geoidal spectral characteristics during operation.

Miller, L. S.↗

NASA NTRS2024

SUPIN: A Tool for the Aerodynamic Design and Analysis of Supersonic Inlets

The Supersonic Inlet Design and Analysis Tool (SUPIN) is a computational program that performs geometric modeling and aerodynamic design and analysis of a set of supersonic inlets whose types include the axisymmetric pitot, three-dimensional pitot, axisymmetric, two-dimensional, two-dimensional bifurcated-duct, and streamline-traced inlets. The inlets are modeled by dividing the inlet flowpath into components that start at the freestream and ends at the engine face. The primary components of the inlet include the external supersonic diffuser, throat section, and subsonic diffuser. Each component is characterized by a set of inputs that include geometric and aerodynamic factors. Examples of the geometric factors are angles, lengths, area ratios, and coordinates that describe the geometry of the components. Examples of the aerodynamic factors are Mach numbers, flow ratios, and pressure ratios that set constraints or desired aerodynamic properties of the component. These input factors are specified within a text-based input data file that is read into SUPIN. SUPIN is a Fortran 95 program that performs the inlet design and analysis as a batch or non-interactive process. SUPIN writes output data files describing the inlet geometry and aerodynamic performance. SUPIN uses analytic, empirical, and numerical methods to perform the inlet design and analysis. The inlet geometry is constructed using planar and three-dimensional geometry constructs and is represented by coordinates, angles, areas, profiles, and surfaces. Surfaces are output in the form of a Plot3D surface grid file. SUPIN does have some capability to automatically generate planar and three-dimensional, multi-block, structured grids for computational fluid dynamics (CFD) analysis. The aerodynamic analysis performed by SUPIN computes quasi-one-dimensional properties, such as Mach numbers, pressures, and temperatures, through the inlet flowpath. Planar aerodynamic properties, such as those for shock and Mach waves, are computed for the supersonic compression of the external supersonic diffuser and throat section. The inlet performance is characterized by the inlet flow rates, total pressure recovery, and inlet drag. The primary intent of this document is to describe the usage of SUPIN. The methods used within SUPIN are documented and may serve as a useful reference for understanding the aerodynamic design and analysis of supersonic inlets.

supersonic inlets↗

DOE OSTI2025

Effects of Temperature Fluctuations on Surface Mobility of Atomic Steps and Oxidation Dynamics in High-Temperature Alloys

In contrast to the traditional perspective that thermal fluctuations are insignificant in surface dynamics, here we report their influence on surface reaction dynamics. Using real-time low-energy electron microscopy imaging of NiAl(100) under both vacuum and O 2 atmospheres, we demonstrate that transient temperature variations substantially alter the direction of atom diffusion between the surface and bulk, leading to markedly different oxidation outcomes. During heating, substantial outward diffusion of atoms from the bulk to the surface results in step growth. Conversely, cooling induces considerable inward diffusion of adatoms, producing a distinct oxide morphology. In both scenarios, initially formed oxide islands impede local atomic step mobility, thereby increasing step length due to mass transfer between the surface and bulk, with atomic steps acting as adatom sinks during heating and sources during cooling. Furthermore, we show that this pinning effect on atomic step mobility can be mitigated by applying persistent temperature fluctuations. As a result, understanding these nuances is vital for accurately predicting and dynamically manipulating the performance of active materials in various chemical processes under transient thermal conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

In-Plane Anisotropy of Charge Density Wave Fluctuations in 1⁢𝑇−TiSe 2

We report measurements of anisotropic triple-𝑞 charge density wave (CDW) fluctuations in the transition metal dichalcogenide 1⁢𝑇−TiSe 2 over a large volume of reciprocal space with x-ray diffuse scattering. Above the transition temperature, 𝑇 CDW , the in-plane diffuse scattering is marked by ellipses which reveal that the in-plane fluctuations are anisotropic. In addition, the out-of-plane diffuse scattering is characterized by rodlike structures which indicate that the CDW fluctuations in neighboring layers are largely decoupled. Furthermore, our analysis of the diffuse scattering line shapes and orientations suggests that the three charge density wave components contain independent phase fluctuations with a hierarchy of length scales, leading to intricate fluctuation patterns that go beyond the conventional 2D-to-3D crossover picture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗