Preliminary Investigation of the Effects of Rectangular Vortex Generators on the Performance of a Short 1.9:1 Straight-wall Annular Diffuser
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Wood, Charles C↗
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Results for “generative diffusion”
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The influence of vortex generators on the performance of a short 1.9:1 straight-wall annular diffuser with a whirling inlet flow
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Wood, Charles C↗
Thermodynamics and diffusion in size-symmetric and asymmetric dense electrolytes [Thermodynamics and diffusion in dense electrolytes]
MD simulation results for model size-symmetric and asymmetric electrolytes at high densities and temperatures (well outside the liquid-gas coexistence region) are generated and analyzed focusing on thermodynamic and diffusion properties. An extension of the mean spherical approximation for electrolytes originally derived for charged hard sphere fluids is adapted to these systems by exploiting the separation of short range and Coulomb interaction contributions intrinsic to these theoretical models and is found to perform well for predicting equation of state quantities. The diffusion coefficients of these electrolytes can also be reasonably well predicted using entropy scaling ideas suitably adapted to charged systems and mixtures. Thus, this approach may provide an avenue for studying dense electrolytes or complex molecular systems containing charged species at high pressures and temperatures.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Generative learning of densities on manifolds
A generative modeling framework is proposed that combines diffusion models and manifold learning to efficiently sample data densities on manifolds. The approach utilizes Diffusion Maps to uncover possible low-dimensional underlying (latent) spaces in the high-dimensional data (ambient) space. Two approaches for sampling from the latent data density are described. The first is a score-based diffusion model, which is trained to map a standard normal distribution to the latent data distribution using a neural network. The second one involves solving an Itô stochastic differential equation in the latent space. Additional realizations of the data are generated by lifting the samples back to the ambient space using Double Diffusion Maps , a recently introduced technique typically employed in studying dynamical system reduction; here the focus lies in sampling densities rather than system dynamics. The proposed approaches enable sampling high dimensional data densities restricted to low-dimensional, a priori unknown manifolds. The efficacy of the proposed framework is demonstrated through a benchmark problem and a material with multiscale structure.
Double diffusion maps↗
Multichromophoric energy sensitization of C60 for organic photovoltaics
In organic photovoltaics (OPVs), photocurrent generation is limited by absorption and exciton diffusion in the active layer. In this work, we describe the energy sensitization of C 60 simultaneously by two chromophores at high volume concentrations (50%). This sensitization strategy takes advantage of the intense absorption of the sensitizers and the exceptional electron conduction and exciton diffusion length of C 60 resulting in a 30% increase in photoresponse of the C 60 -based sensitized acceptor layer between $λ$ = 450 nm and 670 nm and power conversion efficiency under simulated AM 1.5G illumination. In (2,4-bis[4-(N,N-diphenylamino)-2,6- dihydroxyphenyl] squaraine)/C 60 devices, sensitization results in an increase in J SC from 6.5 ± 0.2 mA/cm 2 to 8.6 ± 0.2 mA/cm 2 without compromising V OC or FF. These results demonstrate the robust nature of this sensitization scheme and its broad potential for application in OPVs.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Kinetic energy dependence of carrier diffusion in a GaAs epilayer studied by wavelength selective PL imaging
Photoluminescence (PL) imaging has been shown to be an efficient technique for investigating carrier diffusion in semiconductors. In the past, the measurement was typically carried out by measuring at one wavelength (e.g., at the band gap) or simply the whole emission band. At room temperature in a semiconductor like GaAs, the band-to-band PL emission may occur in a spectral range over 200 meV, vastly exceeding the average thermal energy of about 26 meV. To investigate the potential dependence of the carrier diffusion on the carrier kinetic energy, we performed wavelength selective PL imaging on a GaAs double hetero-structure in a spectral range from about 70 meV above to 50 meV below the bandgap, extracting the carrier diffusion lengths at different PL wavelengths by fitting the imaging data to a theoretical model. The results clearly show that the locally generated carriers of different kinetic energies mostly diffuse together, maintaining the same thermal distribution throughout the diffusion process. Potential effects related to carrier density, self-absorption, lateral wave-guiding, and local heating are also discussed.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Hexamethyldisiloxane pyrolysis: probing H-atom initiation by femtosecond two-photon LIF
Previous experiments have led to the hypothesis that pyrolysis of silica nanoparticle precursors carried in an inert central gas jet surrounded by a laminar flame is initiated not by thermal decomposition (the measured jet temperatures are too low for pyrolysis), but by reactions with H-atoms diffusing from the surrounding flame into the jet. The current work tests this hypothesis using femtosecond two-photon laser-induced fluorescence (fs-TPLIF) to image H-atom concentrations in the same flame configuration as the previous experiments. Methane flames (ϕ = 0.83, 1.01 and 1.13) were generated using a multi-element diffusion (Hencken) burner equipped with a central tube through which the N2 jet was introduced. The fs-TPLIF line imaging showed significant concentrations of H-atoms in the nitrogen jets at heights above the burner (HAB) close to the methane flame front. The measurements indicate radial diffusion of the H atoms from the flame to the jet is significant. The H-atom concentrations in the jet increased with increasing stoichiometry of the methane flame. Additional experiments were performed with hexamethyldisiloxane entrained in the central jet flow. In each case, a diffusion flame producing silica nanoparticles was established at the boundaries between the central jet and the methane flames. The 2D H-atom images showed a transition from over-ventilated diffusion flames to under-ventilated diffusion flames with increasing equivalence ratio. Furthermore, the fs-TPLIF profiles show a significant production of H-atoms within the jet when the surrounding flame is lean. This knowledge contributes to a deeper understanding of the underlying mechanisms governing these synthesis flame systems and opens avenues for advancing silica nanoparticle synthesis techniques.
Kim, Keunsoo↗
Eddy mixing coefficient values derived from simulations with the NASA Ames Mars GCM
Values of eddy mixing coefficients, especially that for vertical mixing, are of particular importance for various photochemical models of the Mars atmosphere, which are either globally or zonally averaged. These models represent atmospheric transport processes in terms of eddy diffusion. While this is not appropriate for the advective transport by the mean meridional circulation (in general, a part of the eddy diffusion tensor actually does represent advection--a 'correction' to the Eulerian-mean circulation), it can be applied to simulate both the small- and larger-scale eddy transports of an atmospheric constituent. An effort is underway to estimate values of the eddy mixing coefficients for the Mars atmosphere using circulation data generated with the NASA Ames Mars GCM. This model simulates the three-dimensional winds in the atmosphere, and these are then used as inputs for a tracer transport model. The latter model has previously been used in interactive dust transport experiments with the Ames GCM. Idealized tracer transport experiments, with a conservative or nearly conservative hypothetical tracer, are performed to generate data from which the eddy diffusion coefficients can be estimated. Carrying out matched pairs of tracer experiments, using two very different initial states, permits all four components of the diffusion tensor to be determined. A large number of GCM experiments have been conducted, spanning a range of seasons and atmospheric dust loading, allowing the eddy mixing coefficients to be estimated for a variety of atmospheric conditions.
Barnes, J. R.↗
A Recommended Pasquill-Gifford Stability Classification Method for Safety Basis Atmospheric Dispersion Modeling at SRS
Several of the most common methods for estimating Pasquill-Gifford (PG) stability (turbulence) class were evaluated for use in modeling the radiological consequences of SRS accidental releases using the MELCOR Accident Consequence Code System, Ver. 2 (MACCS2). Evaluation criteria included: (1) the ability of the method to represent diffusion characteristics above a predominantly forested landscape at SRS, (2) suitability of the method to provide data consistent with the formulation of the MACCS2 model, and (3) the availability of onsite meteorological data to support implementation of the method The evaluation resulted in a recommendation that PG stability classification for regulatory applications at SRS should be based on measurements of the standard deviation of the vertical component of wind direction fluctuations, σ e , collected from the 61-m level of the SRS meteorological towers, and processed in full accordance with EPA-454/R-99-005 (EPA, 2000). This approach provides a direct measurement that is fundamental to diffusion and captures explicitly the turbulence generated by both mechanical and buoyant forces over the characteristic surface (forested) of SRS. Furthermore, due to the potentially significant enhancement of horizontal fluctuations in wind direction from the occurrence of meander at night, the use of σ e will ensure a reasonably conservative estimate of PG stability class for use in dispersion models that base diffusion calculations on a single value of PG stability class. Furthermore, meteorological data bases used as input for MACCS2 calculations should contain hourly data for five consecutive annual periods from the most recent 10 years.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Analytical estimates of proton acceleration in laser-produced turbulent plasmas
With the advent of high power lasers, new opportunities have opened up for simulating astrophysical processes in the laboratory. We show that second-order Fermi acceleration can be directly investigated at the National Ignition Facility, Livermore. This requires measuring the momentum-space diffusion of 3 MeV protons produced within a turbulent plasma generated by a laser. In conclusion, treating Fermi acceleration as a biased diffusion process, we show analytically that a measurable broadening of the initial proton distribution is then expected for particles exiting the plasma.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Generation of localized reactor point kinetics parameters using coupled neutronic and thermal fluid models for pebble-bed reactor transient analysis
The systems analysis of anticipated operating occurrences and design basis accidents for pebble-bed reactor systems requires knowledge of neutron point kinetics equations (PKE) parameters. Typically, the generation of PKE parameters is performed in a global manner using standalone neutronics calculations, without the inclusion of thermal fluid distributions. We utilize Griffin and Pronghorn for generating global and local PKE parameters which includes the use of thermal fluid distributions to account for localized effects. This work establishes a methodology for calculating PKE parameters for a pebble bed reactor with a coupled neutronics/thermal fluids analysis. PKE parameters generated on a global and local basis are compared against a diffusion solve for a typical load-following transient. Locally-generated neutron kinetic parameters are able to reduce the maximum error in the transient power level from 5% to below 1.5%; along with this, bulk temperature errors were reduced from 12 K to 4 K.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Influence of convection on microstructure
In eutectic growth, as the solid phases grow they reject atoms to the liquid. This results in a variation of melt composition along the solid/liquid interface. In the past, mass transfer in eutectic solidification, in the absence of convection, was considered to be governed only by the diffusion induced by compositional gradients. However, mass transfer can also be generated by a temperature gradient. This is called thermotransport, thermomigration, thermal diffusion or the Soret effect. A theoretical model of the influence of the Soret effect on the growth of eutectic alloys is presented. A differential equation describing the compositional field near the interface during unidirectional solidification of a binary eutectic alloy was formulated by including the contributions of both compositional and thermal gradients in the liquid. A steady-state solution of the differential equation was obtained by applying appropriate boundary conditions and accounting for heat flow in the melt. Following that, the average interfacial composition was converted to a variation of undercooling at the interface, and consequently to microstructural parameters. The results obtained show that thermotransport can, under certain circumstances, be a parameter of paramount importance.
Wilcox, William R.↗
EAS Optical Cherenkov Signatures of Tau Neutrinos for Space and Suborbital Detectors
Multi-messenger observations of transient astrophysical sources have the potential to characterize the highest energy accelerators and the most extreme environments in the Universe. Detection of neutrinos, in particular tau neutrinos generated by neutrino oscillations in transit from their sources to Earth, is possible for neutrino energies above 10 PeV using optical Cherenkov detectors imaging upward-moving extensive air showers (EAS). These EAS are produced from Earth-interacting tau neutrinos leading to tau leptons that subsequently decay in the atmosphere. We compare neutrino detection sensitivities for generic short- and long-burst transient neutrino sources and sensitivities to the diffuse neutrino flux for the second generation Extreme Universe Space Observatory on a Super-Pressure Balloon (EUSO-SPB2) balloon-borne mission and the proposed space-based Probe of Extreme Multi-Messenger Astrophysics (POEMMA) mission.
Mary Hall Reno↗
TOWARD UNDERSTANDING THE COSMIC-RAY ACCELERATION AT YOUNG SUPERNOVA REMNANTS INTERACTING WITH INTERSTELLAR CLOUDS: POSSIBLE APPLICATIONS TO RX J1713.7-3946
Using three-dimensional magnetohydrodynamic simulations, we investigate general properties of a blast wave shock interacting with interstellar clouds. The pre-shock cloudy medium is generated as a natural consequence of the thermal instability that simulates realistic clumpy interstellar clouds and their diffuse surrounding. The shock wave that sweeps the cloudy medium generates a turbulent shell through the vorticity generations that are induced by shock-cloud interactions. In the turbulent shell, the magnetic field is amplified as a result of turbulent dynamo action. The energy density of the amplified magnetic field can locally grow comparable to the thermal energy density, particularly at the transition layers between clouds and the diffuse surrounding. In the case of a young supernova remnant (SNR) with a shock velocity {approx}> 10{sup 3} km s{sup -1}, the corresponding strength of the magnetic field is approximately 1 mG. The propagation speed of the shock wave is significantly stalled in the clouds because of the high density, while the shock maintains a high velocity in the diffuse surrounding. In addition, when the shock wave hits the clouds, reflection shock waves are generated that propagate back into the shocked shell. From these simulation results, many observational characteristics of the young SNR RX J1713.7-3946 that is suggested to be interacting with molecular clouds can be explained as follows. The reflection shocks can accelerate particles in the turbulent downstream region where the magnetic field strength reaches 1 mG, which causes short-time variability of synchrotron X-rays. Since the shock velocity is stalled locally in the clouds, the temperature in the shocked cloud is suppressed far below 1 keV. Thus, thermal X-ray line emission would be faint even if the SNR is interacting with molecular clouds. We also find that the photon index of the {pi}{sup 0}-decay gamma rays generated by cosmic-ray protons can be 1.5 (corresponding energy flux is {nu}F{sub {nu}}{proportional_to}{nu}{sup 0.5}) because the penetration depth of high-energy particles into the clumpy clouds depends on their energy. This suggests that, if we rely only on the spectral study, the hadronic gamma-ray emission is indistinguishable from the leptonic inverse Compton emission. We propose that the spatial correlation of the gamma-ray, X-ray, and CO line-emission regions can be conclusively used to understand the origin of gamma rays from RX J1713.7-3946.
79 ASTRONOMY AND ASTROPHYSICS↗
Ion-beam-induced topography and surface diffusion
It is pointed out that the development of surface topography along with enhanced surface and bulk diffusion processes accompanying ion bombardment have generated growing interest among users of ion beams and plasmas for thin film or material processing. Interest in these processes stems both from attempts to generate topographic changes for specific studies or applications and from the need to suppress or control undesirable changes. The present investigation provides a summary of the current status of impurity-induced texturing, with emphasis on recent developments. Particular attention is given to the texturing accompanying deposition of an impurity material onto a solid surface while simultaneously etching the surface with an ion beam. A description of experimental considerations is provided, and a thermal-diffusion model is discussed along with the development of sputter cones, and aspects of impact-enhanced surface diffusion.
Robinson, R. S.↗
MATBOX, an Open-Source Microstructure Analysis Toolbox for Meshing, Generation, Segmentation, and Characterization of 3D Heterogenous Volumes
Battery performance is strongly correlated with electrode microstructural properties. To account for its impact, lithium-ion battery (LIB) models either abstract the microstructural heterogeneity of composite electrodes using effective macroscopic properties (macro- or meso- scale models) or directly solve the system of equations on the microstructure geometry or mesh (microstructure-scale models). Therefore, to be adequate, both families of models require information from the microstructure geometry, which can be provided by the numerical tool presented in this work. MATBOX is a MATLAB open-source application [1] developed by NREL for performing various microstructure-related tasks including microstructure numerical generation, image filtering and microstructure segmentation, microstructure characterization and correlation, visualization, and microstructure meshing. MATBOX was originally developed for the analysis of LIB electrode microstructures; however, the algorithms provided by the toolbox are widely applicable to other heterogeneous materials. The toolbox provides a user-friendly experience thanks to a Graphical-User Interface, requires no coding by the user, and is well documented. This presentation will illustrate various MATBOX features for the characterization of a LIB electrode, including a fully automated Representative Volume Element (RVE) analysis, the numerical generation of complex 'virtual' microstructure, including dual-layer electrodes and carbon-binder additive phase, and the meshing of a complex NMC/graphite full cell microstructure suitable for 3D finite-element modeling. Other modules (segmentation, visualization, and correlation) will be briefly presented. Thanks to its modular, open-source approach, MATBOX can easily incorporate third-party algorithms to eventually build a standard in the field that will benefit the whole scientific community. Effective diffusion coefficient [2], additive phase numerical generation [3], and meshing [4] third-party algorithms have been already integrated in the toolbox with more to come.
DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗
Particle Acceleration and Alfv’en Wave Generation at the April 4, 2001 Interplanetary Shock
Based on the theory of diffusive shock acceleration of charged particles, we investigate the formation of proton spectra and the generation of an Alfv’en turbulence spectrum by accelerated (storm) particles at the interplanetary shock front in the event occurred at 14:22 UT on April 4, 2001. We formulate a scenario whereby a satisfactory theoretical description of the observed proton and Alfv’en wave spectra obtained from measurements becomes possible: the propagation of solar cosmic rays in interplanetary space before the interplanetary shock arrival at the Earth’s orbit creates an enhanced level of Alfv’en turbulence in the solar wind, which reduces the diffusion coefficient of particles and increases the efficiency of their acceleration.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗