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DOE OSTI2018

A Theoretical Study on Reaction Mechanisms and Kinetics of Thiophene Hydrodesulfurization over MoS 2 Catalysts

In the present work, thiophene hydrodesulphurization (HDS) over the Mo-edge, the S-edge, and the Mo-S connection edge of MoS 2 catalyst with 50% sulfur coverage was studied using first-principles based microkinetic modeling. Two parallel HDS routes, i.e., direct desulfurization (DDS) and hydrogenation (HYD) were taken into account. It has been found that the major reaction route of thiophene HDS on the Mo- and the Mo-S edges is temperature dependent. In the low temperature range of 500~600 K, the HYD route is dominant, leading to the C 4 H 8 formation. As the temperature increases, the DDS route becomes competitive with the HYD route. At the temperature above 650 K, the DDS route will be the dominant HDS reaction route on the Mo- and the Mo-S edges. While the DDS route that leads to the formation of C4H6 is the major thiophene HDS reaction route on the S-edge in the entire temperature range of 500~750 K. The microkinetic modeling results show the overall HDS activity on the S-edge is lower than it on the Mo- and the Mo-S edges. The Mo-S edge also provides a preferential reaction pathway, which facilitates 2-hydrothiophene migration from the Mo-edge to the S-edge, followed by remaining elementary steps with lower activation barriers in the DDS route. The work was financially supported by the National Natural Science Foundation of China (No. 21476012, 21571012, 21407007 and 91534201). The computing time was granted by a scientific theme user proposal in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), which is a U.S. Department of Energy national scientific user facility located at Pacific Northwest National Laboratory (PNNL) in Richland, Washington. Part of computing time was provided the National Energy Research Scientific Computing Center (NERSC). D. Mei is supported by the US Department of Energy, Office of Sciences, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences.

Thiophene, hydrodesulphurization, MoS2, DFT, micro↗

DOE OSTI2014

WE-G-18A-06: Sinogram Restoration in Helical Cone-Beam CT

Purpose: To extend CT sinogram restoration, which has been shown in 2D to reduce noise and to correct for geometric effects and other degradations at a low computational cost, from 2D to a 3D helical cone-beam geometry. Methods: A method for calculating sinogram degradation coefficients for a helical cone-beam geometry was proposed. These values were used to perform penalized-likelihood sinogram restoration on simulated data that were generated from the FORBILD thorax phantom. Sinogram restorations were performed using both a quadratic penalty and the edge-preserving Huber penalty. After sinogram restoration, Fourier-based analytical methods were used to obtain reconstructions. Resolution-variance trade-offs were investigated for several locations within the reconstructions for the purpose of comparing sinogram restoration to no restoration. In order to compare potential differences, reconstructions were performed using different groups of neighbors in the penalty, two analytical reconstruction methods (Katsevich and single-slice rebinning), and differing helical pitches. Results: The resolution-variance properties of reconstructions restored using sinogram restoration with a Huber penalty outperformed those of reconstructions with no restoration. However, the use of a quadratic sinogram restoration penalty did not lead to an improvement over performing no restoration at the outer regions of the phantom. Application of the Huber penalty to neighbors both within a view and across views did not perform as well as only applying the penalty to neighbors within a view. General improvements in resolution-variance properties using sinogram restoration with the Huber penalty were not dependent on the reconstruction method used or the magnitude of the helical pitch. Conclusion: Sinogram restoration for noise and degradation effects for helical cone-beam CT is feasible and should be able to be applied to clinical data. When applied with the edge-preserving Huber penalty, sinogram restoration leads to an improvement in resolution-variance tradeoffs.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2013

A Study of Turbulence-Driven Inward Momentum Flux & Construction of a Difference Scheme for Fokker-Planck-Landau Operator

Momentum transport driven by microinstability is studied via analytic theories, gyrokinetic simulations, and experimental data analysis. A scenario for rotation profile evolution is constructed based on experimental observation that parallel flow initiates at edge region and penetrates into core region of tokamak [1]. In particular, turbulent diffusion and inward convective pinch are studied according to this scenario. For study of convective momentum pinch, toroidal ion temperature gradient mode near marginal stability is examined in kinetic limit. It is found from quasilinear estimation that the inward turbulent equipartition momentum pinch remains as the most robust part of pinch. In addition, it is found that ion temperature gradient driven momentum pinch is inward for typical parameters, while ion density gradient driven momentum pinch is outward. It is shown by theoretical formulas and experimental data analysis that momentum pinch velocity is sensitive to the electron to ion temperature ratio. For study of diffusive momentum transport, parallel shear flow instability is studied in fluid limit. Diffusion coefficient using mixing length estimate from nonlocal theory reveals that it has a strong dependence on the parallel flow shear and is mainly carried by fluctuations in short wavelength regime. Gyrokinetic simulation of collisionless parallel shear flow instability shows that the analytic prediction of diffusion coefficient is comparable to numerical values in the linear phase of the simulations. In the nonlinear phase, fluctuation energy gets transferred to the long wavelength regime. A two-dimensional, uniform velocity-grid based solver for the nonlinear Fokker-Planck-Landau (FPL) collision operator has been developed in the limit of strong magnetic field. The conservative and entropy increasing semidiscretized numerical scheme for the isotropic FPL equation by C. Buet et al. (2002) has been extended to 2D velocity space. A Picard fixed point method is used for semi-implicit time advance. One time evaluation of interpolation coefficients for probability distribution function is introduced so that numerical equilibrium is achieved with Maxwellian. However, positivity property is sacrificed at the saving of computational costs. In addition, a highly practical method is suggested to apply the velocity-grid based collision solver to particle-in-cell code.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Quinones can undergo thermodynamically reversible proton-coupled electron transfer reactions and are being applied as electroactive compounds in aqueous organic batteries. However, the electrochemical reversibility of these compounds is affected not only by their molecular structure but also by the properties of a carbon-based electrode surface. This study combines experimental and theoretical approaches to understand this dependence. Specifically, we study the electron transfer kinetics of two synthesized quinone derivatives and two commercially available ones with a glassy carbon, a highly ordered pyrolytic graphite, and a high-edge-density graphite electrode (HEDGE). The electrochemical reversibility is notably improved on the HEDGE, which shows a higher density of defects and presents oxygenated functional groups at its surface. The electron transfer kinetics are controlled by adsorbed species onto the HEDGE. Molecular dynamics simulation and quantum mechanics calculations suggest defects with oxygen-containing functional groups, such as C-O and C$=$O, on HEDGE surfaces drive the interaction with the functional groups of the molecules, during physisorption from van der Waals forces. The presence of sulfonic acid side groups and a greater number of aromatic rings in the molecular structure may contribute to a higher stabilization of quinone derivatives on HEDGEs. We propose that high-performance carbon-based electrodes can be obtained without catalysts for organic batteries, by the engineering of carbon-based surfaces with edge-like defects and oxygenated functional groups.

25 ENERGY STORAGE↗

NASA NTRS1981

Solidification zoning and metallographic cooling rates of chondrites

The cooling rates of chondrites have been determined according to the cooling rate method of Wood (1967) which involves the measurement of the concentration of nickel in the interiors of taenite grains of various sizes. The present paper presents an investigation of the effect of zoning produced during solidification on the use of the Wood method. Cooling rate curves were obtained in a computer simulation based on a model of kamacite formation on the outer edge of a taenite sphere of uniform initial composition, followed by the inward radial progression of the kamacite-taenite interface. When a concentration gradient produced by solidification is present in the initial conditions, deviations from the cooling rate curves for uniform 10% Ni are obtained only at cooling rates greater than 1000 K/million years, which would result in an overestimation of the cooling rates based on observed Ni gradients in grains of radius greater than 20 microns.

Willis, J.↗

NASA NTRS2004

Experimental Verification of Dispersed Fringe Sensing as a Segment Phasing Technique using the Keck Telescope

Dispersed fringe sensing (DFS) is an efficient and robust method for coarse phasing of segmented primary mirrors (from one quarter of a wavelength to as much as the depth of focus of a single segment, typically several tens of microns). Unlike phasing techniques currently used for ground-based segmented telescopes, DFS does not require the use of edge sensors in order to sense changes in the relative heights of adjacent segments; this makes it particularly well suited for phasing of space-borne segmented telescopes, such as the James Webb Space Telescope. We validate DFS by using it to measure the piston errors of the segments of one of the Keck telescopes. The results agree with those of the Shack-Hartmann-based phasing scheme currently in use at Keck to within 2% over a range of initial piston errors of +/-16 (mu)m.

algorithm↗

DOE OSTI2014

The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Edge flame structure in a turbulent lifted flame: A direct numerical simulation study

This paper presents here a statistical analysis of edge flames in a turbulent lifted flame using direct numerical simulation (DNS). To investigate the dynamics of edge flames, a theoretical framework describing the edge-flame propagation velocity as a function of propagation velocities of mixture-fraction and product-mass fraction iso-surfaces at the flame base is used. The correlations between these propagation velocities and several other variables are then studied, including iso-surface curvatures, iso-surface orientations, strain rates, scalar dissipation rate and gradients of product mass fraction. The contribution of these parameters to the overall behaviour of the edge flame is also investigated using conditional averaging on two-dimensional spatial locations at the flame base. The analysis reveals that the tangential and normal strain rates in addition to the curvatures and scalar dissipation rates have significant contributions to the overall behaviour of the edge flame. The elliptical motion of the flame base described in our earlier study is extended to provide a clearer picture of how these various parameters affect the large fluctuations of edge-flame velocity observed at the flame base.

42 ENGINEERING↗

DOE OSTI2024

Flux-driven simulations of self-generated radial electric fields and transition to improved confinement regime

The evolution of plasma profiles and radial electric fields in the edge of tokamaks during a transition to an improved confinement regime is explored in an unfavorable configuration based on self-consistent, flux-driven simulations of reduced Braginskii models with ion pressure dynamics. The edge plasma response to the heating power is explored by varying the heat source strength. The energy transfer from turbulent to mean flows is induced by the large-amplitude fluctuations as the power input becomes sufficiently strong. It is found that ion pressure fluctuations play an important role in the generation of the Reynolds power. Consequently, the plasma spontaneously forms radial electric fields localized at the edge, which reduces the radial correlation and amplitudes of edge fluctuations. An edge temperature pedestal also forms while the density profiles remain nearly unchanged, featuring an I-mode-like regime.

Physics↗

DOE OSTI2023

Tournament-Based Pretraining to Accelerate Federated Learning

Advances in hardware, proliferation of compute at the edge, and data creation at unprecedented scales have made federated learning (FL) necessary for the next leap forward in pervasive machine learning. For privacy and network reasons, large volumes of data remain stranded on endpoints located in geographically austere (or at least austere network-wise) locations. However, challenges exist to the effective use of these data. To solve the system and functional level challenges, we present an three novel variants of a serverless federated learning framework. We also present tournament-based pretraining, which we demonstrate significantly improves model performance in some experiments. Overall, these extensions to FL and our novel training method enable greater focus on science rather than ML development.

Baughman, Matt↗

NASA NTRS1979

Streakline flow visualization study of a horseshoe vortex in a large-scale, two-dimensional turbine stator cascade

Neutrally bouyant helium-filled bubbles were observed as they followed the streamlines in a horseshoe vortex system around the vane leading edge in a large scale, two dimensional, turbine stator cascade. Inlet Reynolds number, based on true chord, ranged between 100,000 to 300,000. Bubbles were introduced into the endwall boundary layer through a slot upstream of the vane leading edge. The paths of the bubbles were recorded photographically as streaklines on 16 mm movie film. Individual frames from the film were selected, and overlayed to show the details of the horseshoe vortex around the leading edge. The transport of the vortex across the passage near the leading edge is clearly seen when compared to the streaks formed by bubbles carried in the main stream. Limiting streamlines on the endwall surface were traced by the flow of oil drops.

Gaugler, R. E.↗

DOE OSTI2016

SU-F-T-142: An Analytical Model to Correct the Aperture Scattered Dose in Clinical Proton Beams

Purpose: Apertures or collimators are used to laterally shape proton beams in double scattering (DS) delivery and to sharpen the penumbra in pencil beam (PB) delivery. However, aperture-scattered dose is not included in the current dose calculations of treatment planning system (TPS). The purpose of this study is to provide a method to correct the aperture-scattered dose based on an analytical model. Methods: A DS beam with a non-divergent aperture was delivered using a single-room proton machine. Dose profiles were measured with an ion-chamber scanning in water and a 2-D ion chamber matrix with solid-water buildup at various depths. The measured doses were considered as the sum of the non-contaminated dose and the aperture-scattered dose. The non-contaminated dose was calculated by TPS and subtracted from the measured dose. Aperture scattered-dose was modeled as a 1D Gaussian distribution. For 2-D fields, to calculate the scatter-dose from all the edges of aperture, a sum of weighted distance was used in the model based on the distance from calculation point to aperture edge. The gamma index was calculated between the measured and calculated dose with and without scatter correction. Results: For a beam with range of 23 cm and aperture size of 20 cm, the contribution of the scatter horn was ∼8% of the total dose at 4 cm depth and diminished to 0 at 15 cm depth. The amplitude of scatter-dose decreased linearly with the depth increase. The 1D gamma index (2%/2 mm) between the calculated and measured profiles increased from 63% to 98% for 4 cm depth and from 83% to 98% at 13 cm depth. The 2D gamma index (2%/2 mm) at 4 cm depth has improved from 78% to 94%. Conclusion: Using the simple analytical method the discrepancy between the measured and calculated dose has significantly improved.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Turbulence/flame/wall interactions in non-premixed inclined slot-jet flames impinging at a wall using direct numerical simulation

In this paper, three-dimensional turbulent non-premixed oblique slot-jet flames impinging at a wall were investigated using direct numerical simulation (DNS). Two cases are considered with the Damköhler number (Da) of case A being twice that of case B. A 17 species and 73-step mechanism for methane combustion was employed in the simulations. It was found that flame extinction in case B is more prominent compared to case A. Reignition in the lower branch of combustion for case A occurs when the scalar dissipation rate relaxes, while no reignition occurs in the lower branch for case B due to excessive scalar dissipation rate. A method was proposed to identify the flame quenching edges of turbulent non-premixed flames in wall-bounded flows based on the intersections of mixture fraction and OH mass fraction iso-surfaces. The flame/wall interactions were examined in terms of the quenching distance and the wall heat flux along the quenching edges. There is essentially no flame/wall interaction in case B due to the extinction caused by excessive turbulent mixing. In contrast, significant interactions between flames and the wall are observed in case A. The quenching distance is found to be negatively correlated with wall heat flux as previously reported in turbulent premixed flames. The influence of chemical reactions and wall on flow topologies was identified. The FS/U and FC/U topologies are found near flame edges, and the NNN/U topology appears when reignition occurs. The vortex-dominant topologies, FC/U and FS/S, play an increasingly important role as the jet turbulence develops.

42 ENGINEERING↗

NASA NTRS2002

Low-Speed Fan Noise Reduction With Trailing Edge Blowing

An experimental proof-of-concept test was conducted to demonstrate reduction of rotor-stator interaction noise through rotor-trailing edge blowing. The velocity deficit from the viscous wake of the rotor blades was reduced by injecting air into the wake from a trailing edge slot. Composite hollow rotor blades with internal flow passages were designed based on analytical codes modeling the internal flow. The hollow blade with interior guide vanes creates flow channels through which externally supplied air flows from the root of the blade to the trailing edge. The impact of the rotor wake-stator interaction on the acoustics was also predicted analytically. The Active Noise Control Fan, located at the NASA Glenn Research Center, was used as the proof- of-concept test bed. In-duct mode and farfield directivity acoustic data were acquired at blowing rates (defined as mass supplied to trailing edge blowing system divided by fan mass flow) ranging from 0.5 to 2.0 percent. The first three blade passing frequency harmonics at fan rotational speeds of 1700 to 1900 rpm were analyzed. The acoustic tone power levels (PWL) in the inlet and exhaust were reduced 11.5 and -0.1, 7.2 and 11.4, 11.8 and 19.4 PWL dB, respectively. The farfield tone power levels at the first three harmonics were reduced 5.4, 10.6, and 12.4 dB PWL. At selected conditions, two-component hotwire and stator vane unsteady surface pressures were acquired. These measurements illustrate the physics behind the noise reduction.

Sutliff, Daniel L.↗

DOE OSTI2021

Tailoring Interfaces in Solid-State Batteries Using Interfacial Thermochemistry and Band Alignment

Solid-state lithium ion batteries have enhanced thermal stability compared to batteries using liquid electrolytes. Although their practical implementation is limited by undesired side reactions between the electrode and electrolyte, different modification strategies have been proposed to stabilize these reactive interfaces. These approaches have been primarily based upon bulk materials properties, however, which may not necessarily be representative of the chemistry at the solid/solid interface. In this work, first principles calculations and X-ray scattering experiments are used to elucidate molecular-level reactivity and develop design principles for tailored interfaces based on surface and interfacial properties. Because of its well-known instability, the interface between the Li metal anode and the lithium lanthanum titanate (LLTO) solid electrolyte is applied as a model system. Density functional theory calculations are used to describe bulk, surface, and interfacial thermochemistry of the Li/LLTO system, and interfacial reconstruction is probed using ab initio molecular dynamics. These simulations of the Li/LLTO interface demonstrate facile decomposition concomitant with reduction of Ti 4+ ions. Based on further insights from computational analysis of the surface band edge positions, La 2 O 3 is proposed as an interlayer coating and is shown to provide an energetic barrier for interfacial charge transfer and decomposition reactions from X-ray reflectivity measurements and theoretical calculations. The findings in this work suggest that design strategies based on surface and interfacial properties can be used to kinetically stabilize electrode/electrolyte interfaces in solid-state batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Structural and chemical changes from CO2 exposure to self-healing polymer cement composites for geothermal wellbores

Wellbore cement is subjected to a number of mechanical, thermal and chemical stress regimes over its lifetime. Therefore, next generation wellbore cement formulations need to be evaluated in conditions relevant to these environments. In this work, we investigate the mechanism of the alteration of a novel self-healing polymer-cement composite recently reported by our group after exposure to a CO2-rich environment by using synchrotron based X-ray Fluorescence (XRF) and X-ray absorption near edge structure (XANES) and scanning electron microscopy coupled with energy dispersive spectroscopy. Results showed that chemical alteration of the polymer-cement follows the rim carbonation mechanism, similar to conventional cement although carbonation takes place to a lesser extent in polymer-cements despite the higher porosity. Along with detailed mechanistic insights on carbonation in polymer-cement composite, the performance of these in CO2-rich environment is further studied using standard compressive strength analysis.

Elbakhshwan, Mohamed↗

DOE OSTI2012

Supersonic helium beam diagnostic for fluctuation measurements of electron temperature and density at the Tokamak TEXTOR

A supersonic helium beam diagnostic, based on the line-ratio technique for high resolution electron density and temperature measurements in the plasma edge (r/a > 0.9) was designed, built, and optimised at TEXTOR (Torus Experiment for Technology Oriented Research). The supersonic injection system, based on the Campargue skimmer-nozzle concept, was developed and optimised in order to provide both a high neutral helium beam density of n{sub 0}= 1.5 Multiplication-Sign 10{sup 18} m{sup -3} and a low beam divergence of {+-}1 Degree-Sign simultaneously, achieving a poloidal resolution of {Delta}{sub poloidal}= 9 mm. The setup utilises a newly developed dead volume free piezo valve for operation in a high magnetic field environment of up to 2 T with a maximum repetition rate of 80 Hz. Gas injections are realised for a duration of 120 ms at a repetition rate of 2 Hz (duty cycle 1/3). In combination with a high sensitivity detection system, consisting of three 32 multi-channel photomultipliers (PMTs), measurements of edge electron temperature and density with a radial resolution of {Delta}{sub radial}= 2 mm and a maximum temporal resolution of {Delta}t Asymptotically-Equal-To 2 {mu}s (470 kHz) are possible for the first time. The diagnostic setup at TEXTOR is presented. The newly developed injection system and its theoretical bases are discussed. The applicability of the stationary collisional-radiative model as basis of the line-ratio technique is shown. Finally, an example of a fluctuation analysis demonstrating the unique high temporal and spatial resolution capabilities of this new diagnostic is presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2006

Algorithm for Automated Detection of Edges of Clouds

An algorithm processes cloud-physics data gathered in situ by an aircraft, along with reflectivity data gathered by ground-based radar, to determine whether the aircraft is inside or outside a cloud at a given time. A cloud edge is deemed to be detected when the in/out state changes, subject to a hysteresis constraint. Such determinations are important in continuing research on relationships among lightning, electric charges in clouds, and decay of electric fields with distance from cloud edges.

Ward, Jennifer G.↗