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DOE OSTI2016

SU-G-IeP1-12: Size Selective Arterial Cerebral Blood Volume Mapping Using Multiple Inversion Time Arterial Spin Labeling

Purpose: To demonstrate the feasibility of a novel method for size specific arterial cerebral blood volume (aCBV) mapping using pseudo-continuous arterial spin labeling (PCASL), with multiple TI. Methods: Multiple PCASL images were obtained from a subject with TI of [300, 400, 500, 600, 700, 800, 900, 1000, 1500, 2000, 2500, 3000, 3500, 4000] ms. Each TI pair was averaged six times. Two scans were performed: one without a flow crusher gradient and the other with a crusher gradient (10cm/s in three directions) to remove signals from large arteries. Scan times were 5min. without a crusher gradient and 5.5 min with a crusher gradient. Non-linear fitting algorithm finds the minimum mean squared solution of per-voxel based aCBV, cerebral blood flow, and arterial transit time, and fits the data into a hemodynamic model that represents superposition of blood volume and flow components within a single voxel. Results: aCBV maps with a crusher gradient represent signals from medium and small sized arteries, while those without a crusher gradient represent signals from all sized arteries, indicating that flow crusher gradients can be effectively employed to achieve size-specific aCBV mapping. Regardless of flow crusher, the CBF and ATT maps are very similar in appearance. Conclusion: Quantitative size selective blood volume mapping controlled by a flow crusher is feasible without additional information because the ASL quantification process doesn’t require an arterial input function measured from a large artery. The size specific blood volume mapping is not interfered by sSignals from large arteries do not interfere with size specific aCBV mapping in the applications of interest in for applications in which only medium or small arteries are of interest.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2010

Ultrafast probing of the x-ray-induced lattice and electron dynamics in graphite at atomic-resolution

We used LCLS pulses to excite thin-film and bulk graphite with various different microstructures, and probed the ultrafast ion and electron dynamics through Bragg and x-ray Thomson scattering (XRTS). We pioneered XRTS at LCLS, making this technique viable for other users. We demonstrated for the first time that the LCLS can be used to characterize warm-dense-matter through Bragg and x-ray Thomson scattering. The warm-dense-matter conditions were created using the LCLS beam. Representative examples of the results are shown in the Figure above. In our experiment, we utilized simultaneously both Bragg and two Thomson spectrometers. The Bragg measurements as a function of x-ray fluence and pulse length allows us to characterize the onset of atomic motion at 2 keV with the highest resolution to date. The Bragg detector was positioned in back-reflection, providing us access to scattering data with large scattering vectors (nearly 4{pi}/{lambda}). We found a clear difference between the atomic dynamics for 70 and 300 fs pulses, and we are currently in the process of comparing these results to our models. The outcome of this comparison will have important consequences for ultrafast diffractive imaging, for which it is still not clear if atomic resolution can truly be achieved. The backward x-ray Thomson scattering data suggests that the average graphite temperature and ionization was 10 eV and 1.0, respectively, which agrees with our models. In the forward scattering data, we observed an inelastic feature in the Thomson spectrum that our models currently do not reproduce, so there is food for thought. We are in the process of writing these results up. Depending on if we can combine the Bragg and Thomson data or not, we plan to publish them in a single paper (e.g. Nature or Science) or as two separate papers (e.g. two Phys. Rev. Lett.). We will present the first analysis of the results at the APS Plasma Meeting in November 2010. We had a fantastic experience performing our experiment at the LCLS, and we are grateful to the beamline scientists and all the support personnel for enabling this experiment. A major hurdle was the very short transition time of two days, which despite all our preparations did not give us sufficient time to test the full system before the start of the beam time. We further were not able to make optimal use of the beam time since we had to exchange samples in the middle of the 36-hours shift. An additional 12-hours break could have avoided this. Finally, our experiment would have benefitted from the best possible focus, but 5 shifts do not allow performing the experiment while fine-tuning the focusing optics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Evolution of grain boundary conduction with increasing temperature in pure and Ti doped Co ferrite materials

We report on the structural, temperature, and frequency dependent impedance studies of Ti doped cobalt ferrite material (CoFe{sub 1.95}Ti{sub 0.05}O{sub 4}) in comparison with the pure CoFe{sub 2}O{sub 4}. XRD and Raman spectroscopy studies confirm the inverse spinel crystallization of the materials with space group of Fd-3 m. Scanning electron microscope images shows the microcrystalline nature of the particles. Homogeneity, stoichiometry, and ionic states of the ions in the composition were confirmed by energy dispersive X-ray analysis and X-ray photoelectron spectroscopic studies. Temperature and frequency dependent real (Z′) and imaginary (Z″) part of the impedance shows the existence of relaxation processes and their distribution in CoFe{sub 2}O{sub 4} and CoFe{sub 1.95}Ti{sub 0.05}O{sub 4} materials. Complex impedance spectroscopy studies at low temperatures shows that the conductivity in these materials is predominantly due to the intrinsic bulk grains. With increasing the temperature, evolution of grain boundary conduction is clearly seen through the appearance of a second semi-circle in the complex impedance plots. Room temperature total dc conductivity of both CoFe{sub 2}O{sub 4} and CoFe{sub 1.95}Ti{sub 0.05}O{sub 4} materials is found to be 5.78 × 10{sup −8} and 1.61 × 10{sup −7} S/cm, respectively. Temperature variation of dc electrical conductivity follows the Arrhenius relationship and the activation energies for CoFe{sub 2}O{sub 4} corresponding to grain (0.55 eV for CoFe{sub 2}O{sub 4}), grain boundary (0.52 eV), and total conduction (0.54 eV) are discussed. Observation of well distinguishable grain and grain boundary conductions and the low conductivity values in CoFe{sub 2}O{sub 4} and CoFe{sub 1.95}Ti{sub 0.05}O{sub 4} materials indicates that these materials are promising candidates for the high frequency applications.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Temporally and spatially resolved plasma spectroscopy in pulsed laser deposition of ultra-thin boron nitride films

Physical vapor deposition (PVD) has recently been investigated as a viable, alternative growth technique for two-dimensional materials with multiple benefits over other vapor deposition synthesis methods. The high kinetic energies and chemical reactivities of the condensing species formed from PVD processes can facilitate growth over large areas and at reduced substrate temperatures. In this study, chemistry, kinetic energies, time of flight data, and spatial distributions within a PVD plasma plume ablated from a boron nitride (BN) target by a KrF laser at different pressures of nitrogen gas were investigated. Time resolved spectroscopy and wavelength specific imaging were used to identify and track atomic neutral and ionized species including B{sup +}, B*, N{sup +}, N*, and molecular species including N{sub 2}*, N{sub 2}{sup +}, and BN. Formation and decay of these species formed both from ablation of the target and from interactions with the background gas were investigated and provided insights into fundamental growth mechanisms of continuous, amorphous boron nitride thin films. The correlation of the plasma diagnostic results with film chemical composition and thickness uniformity studies helped to identify that a predominant mechanism for BN film formation is condensation surface recombination of boron ions and neutral atomic nitrogen species. These species arrive nearly simultaneously to the substrate location, and BN formation occurs microseconds before arrival of majority of N{sup +} ions generated by plume collisions with background molecular nitrogen. The energetic nature and extended dwelling time of incident N{sup +} ions at the substrate location was found to negatively impact resulting BN film stoichiometry and thickness. Growth of stoichiometric films was optimized at enriched concentrations of ionized boron and neutral atomic nitrogen in plasma near the condensation surface, providing few nanometer thick films with 1:1 BN stoichiometry and good thicknesses uniformity over macroscopic areas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Evaluating conducting network based transparent electrodes from geometrical considerations

Conducting nanowire networks have been developed as viable alternative to existing indium tin oxide based transparent electrode (TE). The nature of electrical conduction and process optimization for electrodes have gained much from the theoretical models based on percolation transport using Monte Carlo approach and applying Kirchhoff's law on individual junctions and loops. While most of the literature work pertaining to theoretical analysis is focussed on networks obtained from conducting rods (mostly considering only junction resistance), hardly any attention has been paid to those made using template based methods, wherein the structure of network is neither similar to network obtained from conducting rods nor similar to well periodic geometry. Here, we have attempted an analytical treatment based on geometrical arguments and applied image analysis on practical networks to gain deeper insight into conducting networked structure particularly in relation to sheet resistance and transmittance. Many literature examples reporting networks with straight or curvilinear wires with distributions in wire width and length have been analysed by treating the networks as two dimensional graphs and evaluating the sheet resistance based on wire density and wire width. The sheet resistance values from our analysis compare well with the experimental values. Our analysis on various examples has revealed that low sheet resistance is achieved with high wire density and compactness with straight rather than curvilinear wires and with narrower wire width distribution. Similarly, higher transmittance for given sheet resistance is possible with narrower wire width but of higher thickness, minimal curvilinearity, and maximum connectivity. For the purpose of evaluating active fraction of the network, the algorithm was made to distinguish and quantify current carrying backbone regions as against regions containing only dangling or isolated wires. The treatment can be helpful in predicting the properties of a network simply from image analysis and will be helpful in improvisation and comparison of various TEs and better understanding of electrical percolation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Dual-Wavelength Simultaneous Patterning of Degradable Thermoset Supports for One-Pot Embedded 3D Printing

Vat photopolymerization (VP) techniques have enabled the fabrication of complex geometries while balancing high precision and fast processing times. 3D printed objects are traditionally built layer-by-layer with newly cured layers being structurally supported by previous ones. Fabricating unsupported features such as overhangs and arches risks misalignment and sagging, limiting the range of accessible designs. To overcome this issue, support structures are fabricated along with the primary object as temporary scaffolds that provide stability and conserve print fidelity. For VP specifically, patterning dissolvable sacrificial supports is attractive to avoid manual removal after printing. In this study, we demonstrate a base-degradable thermoset to pattern print supports in a one-pot formulation along with the primary structural material. Efficient printing is enabled using a dual-wavelength negative imaging (DWNI) DLP printer that patterns the degradable thermoset with visible light and the permanent network with UV light, which are simultaneously projected using a single digital micromirror device (DMD). Printed objects undergo thermal postprocessing to enhance the final conversion of the primary material, after which thermoset supports are degraded in a basic, aqueous solution. This approach provides a robust method for the dual-wavelength patterning of sacrificial thermoset supports, broadening the range of accessible 3D printable materials and geometries.

3D printing↗

DOE OSTI2021

Rotational Velocities of Am and Non-chemical-peculiar Stars Based on Kepler and LAMOST DR5

Rotation is a critical physical process operating in the formation of Am stars. There is a strong correlation between low-velocity rotation and chemical peculiarity. However, the existence of many non-chemical-peculiar slow rotators challenges the understanding of Am stars. The purpose of our work is to search for low-velocity rotating non-chemical-peculiar A-type stars and Am stars and to make a comparative analysis. In this paper, we pick out a sample from the LAMOST–Kepler project, including 21 Am stars, 125 non-chemical-peculiar slow rotators, and 53 non-chemical-peculiar fast rotators. We calculate the rotational frequencies through a periodic change of light curves caused by inhomogeneous stellar surfaces and then obtain the rotational velocities. For slow rotators, the age of Am stars is statistically younger than that of non-chemical-peculiar stars in the same temperature bin. In the comparison of the period, the average amplitude, and stellar mass of Am and non-chemical-peculiar stars, we discover that there is no difference in the photometric variability between Am and non-chemical-peculiar stars, which implies similar inhomogeneities on the surfaces. The average amplitude of non-chemical-peculiar stars has a downward trend with the increase of effective temperature and stellar mass, which is consistent with the theoretical prediction caused by weak dynamo-generated magnetic fields in A-type stars. In addition, we confirm four non-chemical-peculiar stars that have flares by checking field-of-view images, pixel images, and pixel-level light curves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2010

Neutrino-Argon Interaction with GENIE Event Generator

Neutrinos are very special particles, have only weak interactions, except gravity, and are produced in very different processes in Nuclear and Particle Physics. Neutrinos are, also, messengers from astrophysical objects, as well as relics from Early Universe. Therefore, its can give us information on processes happening in the Universe, during its evolution, which cannot be studied otherwise. The underground instrumentation including a variety of large and very large detectors, thanks to technical breakthroughs, have achieved new fundamental results like the solution of the solar neutrino puzzle and the evidence for Physics beyond the Standard Model of elementary interactions in the neutrino sector with non-vanishing neutrino masses and lepton flavour violation.Two of the LAGUNA(Large Apparatus studying Grand Unification and Neutrino Astrophysics) detectors, namely: GLACIER (Giant Liquid Argon Charge Imaging ExpeRiment) and LENA (Low Energy Neutrino Astrophysics) could be emplaced in 'Unirea' salt mine from Slanic-Prahova, Romania. A detailed analysis of the conditions and advantages is necessary. A few results have been presented previously. In the present work, we propose to generate events and compute the cross sections for interactions between neutrino and Argon-40, to estimate possible detection performances and event types. For doing this, we use the code GENIE(G lowbar enerates E lowbar vents for N lowbar eutrino I lowbar nteraction E lowbar xperiments). GENIE Code is an Object-Oriented Neutrino MC Generator supported and developed by an international collaboration of neutrino interaction experts.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Two-dimensional spin systems in PECVD-grown diamond with tunable density and long coherence for enhanced quantum sensing and simulation

Systems of spins engineered with tunable density and reduced dimensionality enable a number of advancements in quantum sensing and simulation. Defects in diamond, such as nitrogen-vacancy (NV) centers and substitutional nitrogen (P1 centers), are particularly promising solid-state platforms to explore. However, the ability to controllably create coherent, two-dimensional spin systems and characterize their properties, such as density, depth confinement, and coherence, is an outstanding materials challenge. We present a refined approach to engineer dense (≳1 ppm ∙ nm), 2D nitrogen, and NV layers in diamond using delta-doping during plasma-enhanced chemical vapor deposition epitaxial growth. We employ both traditional materials techniques, e.g., secondary ion mass spectrometry, alongside NV spin decoherence-based measurements to characterize the density and dimensionality of the P1 and NV layers. We find P1 densities of 5–10 ppm ∙ nm, NV densities between 1 and 3.5 ppm ∙ nm tuned via electron irradiation dosage, and depth confinement of the spin layer down to 1.6 nm. We also observe high (up to 0.74) ratios of NV to P1 centers and reproducibly long NV coherence times, dominated by dipolar interactions with the engineered P1 and NV spin baths.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Low-dose preview for patient-specific, task-specific technique selection in cone-beam CT

Purpose : A method is presented for generating simulated low-dose cone-beam CT (CBCT) preview images from which patient- and task-specific minimum-dose protocols can be confidently selected prospectively in clinical scenarios involving repeat scans. Methods : In clinical scenarios involving a series of CBCT images, the low-dose preview (LDP) method operates upon the first scan to create a projection dataset that accurately simulates the effects of dose reduction in subsequent scans by injecting noise of proper magnitude and correlation, including both quantum and electronic readout noise as important components of image noise in flat-panel detector CBCT. Experiments were conducted to validate the LDP method in both a head phantom and a cadaveric torso by performing CBCT acquisitions spanning a wide dose range (head: 0.8–13.2 mGy, body: 0.8–12.4 mGy) with a prototype mobile C-arm system. After injecting correlated noise to simulate dose reduction, the projections were reconstructed using both conventional filtered backprojection (FBP) and an iterative, model-based image reconstruction method (MBIR). The LDP images were then compared to real CBCT images in terms of noise magnitude, noise-power spectrum (NPS), spatial resolution, contrast, and artifacts. Results : For both FBP and MBIR, the LDP images exhibited accurate levels of spatial resolution and contrast that were unaffected by the correlated noise injection, as expected. Furthermore, the LDP image noise magnitude and NPS were in strong agreement with real CBCT images acquired at the corresponding, reduced dose level across the entire dose range considered. The noise magnitude agreed within 7% for both the head phantom and cadaveric torso, and the NPS showed a similar level of agreement up to the Nyquist frequency. Therefore, the LDP images were highly representative of real image quality across a broad range of dose and reconstruction methods. On the other hand, naïve injection ofuncorrelated noise resulted in strong underestimation of the true noise, which would lead to overly optimistic predictions of dose reduction. Conclusions : Correlated noise injection is essential to accurate simulation of CBCT image quality at reduced dose. With the proposed LDP method, the user can prospectively select patient-specific, minimum-dose protocols (viz., acquisition technique and reconstruction method) suitable to a particular imaging task and to the user's own observer preferences for CBCT scans following the first acquisition. The method could provide dose reduction in common clinical scenarios involving multiple CBCT scans, such as image-guided surgery and radiotherapy.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2010

Geometrically consistent approach to stochastic DBI inflation

Stochastic effects during inflation can be addressed by averaging the quantum inflaton field over Hubble-patch-sized domains. The averaged field then obeys a Langevin-type equation into which short-scale fluctuations enter as a noise term. We solve the Langevin equation for an inflaton field with a Dirac-Born-Infeld (DBI) kinetic term perturbatively in the noise and use the result to determine the field value's probability density function (PDF). In this calculation, both the shape of the potential and the warp factor are arbitrary functions, and the PDF is obtained with and without volume effects due to the finite size of the averaging domain. DBI kinetic terms typically arise in string-inspired inflationary scenarios in which the scalar field is associated with some distance within the (compact) extra dimensions. The inflaton's accessible range of field values therefore is limited because of the extra dimensions' finite size. We argue that in a consistent stochastic approach the inflaton's PDF must vanish for geometrically forbidden field values. We propose to implement these extra-dimensional spatial restrictions into the PDF by installing absorbing (or reflecting) walls at the respective boundaries in field space. As a toy model, we consider a DBI inflaton between two absorbing walls and use the method of images to determine its most general PDF. The resulting PDF is studied in detail for the example of a quartic warp factor and a chaotic inflaton potential. The presence of the walls is shown to affect the inflaton trajectory for a given set of parameters.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Bridging the time scale in exascale computing of chemical systems (Final Technical Report)

This report summarizes the work carried out with support of the United States Department of Energy under Award DE-SC0019441. The theme of this project was to develop and apply methods that allowed for the acceleration of atomistic calculations, particularly in challenging areas such as multiphase systems, electrified interfaces, uncertainty estimation, and applications requiring chemical accuracy, which tend to be applications where simulation time is severely bottlenecked by the computational time requirements. Much of the focus was on the application of emerging machine-learning methodologies, although a wide range of methodologies were employed. This report has two major sections. The first focuses on the methodological advances themselves. Within this part, we report a number of major advances, a few examples of which are described here. We report the first machine-learning scheme for the acceleration of electronically grand-canonical calculations (that is, those applicable to electrochemistry). We report new methods of performing transfer learning, in which physics-based priors can be used to provide predictions, often with uncertainty estimates, of images well outside of training sets; we also offer ways to fine-tune these transfer-learning models. We provide a new systematic means to generate and apply minimal training data sets to very large (10,000’s of atoms) systems, with only small training sets appropriate for electronic structure. We developed new methodologies to integrate surface vibrations into surface adsorption calculations. We made advances to the applicability of diffusion Monte Carlo methods to allow (learned) force prediction, finite-size error correction, and force-free means of searching for transition states. We integrated machine-learned atomistic predictions into mechanism generation codes. Additionally, we released new software including AmpTorch, a modernized version of our original atomistic machine-learning code Amp. The second part of this report focuses on the scientific applications that accompanied, and were often enabled by, the methodological advances described earlier. A few examples follow, but full details are in the individual chapters of the report. For example, we developed a general theory of phonon-induced friction on molecular adsorbates. We showed fundamentally how solvent influences the adsorption and desorption process and how it differs from the processes typically involved at the solid–gas interface, making aqueous-phase and electrocatalysis different from traditional thermocatalysis. We examined how metal–insulator and magnetic transitions can be probed, and accelerated exciton dynamics via Frenkel Hamiltonian parameters. We showed that the nearsighted force-training approach, developed within this project, can predict both the stability and reactivity of large nanoparticles, and can also lead to insights on catalyst coverage on binding energies and entropies. These applied studies, which generally integrated with our method development, allowed us to push forward the theoretical understanding of several reaction classes.

08 HYDROGEN↗

DOE OSTI2012

Oxygen-diffusion limited metal combustions in Zr, Ti, and Fe foils: Time- and angle-resolved x-ray diffraction studies

The transient phase and chemical transformations of diffusion controlled metal combustions in bulk Zr, Ti, and Fe foils have been investigated, in situ, using novel time- and angle-resolved x-ray diffraction (TARXD). The TARXD employs monochromatic synchrotron x-rays and a fast-rotating diffracted beam chopper resolving the diffraction image temporally in time-resolution of {approx}45 {mu}s along the azimuth on a 2D pixel array detector. The metal foil strips (10-25 {mu}m in thickness) are ignited using a pulsed electrical heating with a typical heating rate of {approx}10{sup 6} K/s. The x-ray results indicate that the combustion occurs in molten metals, producing a wide range of stoichiometric solid oxides. It reflects an enhanced oxygen solubility and mobility of molten metals with respect to those of solid metals. However, the initial oxides formed are mainly oxygen-deficient metal oxides of ZrO, TiO, and FeO/Fe{sub 3}O{sub 4} - the lowest suboxides stable at these high temperatures. These transition metal monoxides further react with unreacted molten metals, yielding the secondary products of Zr{sub 3}O, Ti{sub 3}O, and Ti{sub 2}O - but not in FeO/Fe{sub 3}O{sub 4}. On the other hand, the higher stoichiometric oxides of ZrO{sub 2} and TiO{sub 2} are formed in the later time only on the metal surface. These results clearly indicate that the combustion process of metal strips is diffusion limited and strongly depends on the solubility and diffusivity of oxygen into molten metals. The time-resolved diffraction data reveals no evidence for metal oxidation in solids, but a series of temperature-induced polymorphic phase transitions. The dynamic thermal expansibility of Fe measured in the present fast heating experiments is similar to those in static conditions (3.3*10{sup -5}/K vs 3.5*10{sup -5}/K for {alpha}-Fe and 6.5*10{sup -5}/K versus 7.0*10{sup -5}/K for {gamma}-Fe).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Blind identification of full-field vibration modes of output-only structures from uniformly-sampled, possibly temporally-aliased (sub-Nyquist), video measurements

Enhancing the spatial and temporal resolution of vibration measurements and modal analysis could significantly benefit dynamic modelling, analysis, and health monitoring of structures. For example, spatially high-density mode shapes are critical for accurate vibration-based damage localization. In experimental or operational modal analysis, higher (frequency) modes, which may be outside the frequency range of the measurement, contain local structural features that can improve damage localization as well as the construction and updating of the modal-based dynamic model of the structure. In general, the resolution of vibration measurements can be increased by enhanced hardware. Traditional vibration measurement sensors such as accelerometers have high-frequency sampling capacity; however, they are discrete point-wise sensors only providing sparse, low spatial sensing resolution measurements, while dense deployment to achieve high spatial resolution is expensive and results in the mass-loading effect and modification of structure's surface. Non-contact measurement methods such as scanning laser vibrometers provide high spatial and temporal resolution sensing capacity; however, they make measurements sequentially that requires considerable acquisition time. As an alternative non-contact method, digital video cameras are relatively low-cost, agile, and provide high spatial resolution, simultaneous, measurements. Combined with vision based algorithms (e.g., image correlation or template matching, optical flow, etc.), video camera based measurements have been successfully used for experimental and operational vibration measurement and subsequent modal analysis. However, the sampling frequency of most affordable digital cameras is limited to 30–60 Hz, while high-speed cameras for higher frequency vibration measurements are extremely costly. This work develops a computational algorithm capable of performing vibration measurement at a uniform sampling frequency lower than what is required by the Shannon-Nyquist sampling theorem for output-only modal analysis. In particular, the spatio-temporal uncoupling property of the modal expansion of structural vibration responses enables a direct modal decoupling of the temporally-aliased vibration measurements by existing output-only modal analysis methods, yielding (full-field) mode shapes estimation directly. Then the signal aliasing properties in modal analysis is exploited to estimate the modal frequencies and damping ratios. Furthermore, the proposed method is validated by laboratory experiments where output-only modal identification is conducted on temporally-aliased acceleration responses and particularly the temporally-aliased video measurements of bench-scale structures, including a three-story building structure and a cantilever beam.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

A Detailed Characterization of HR 8799's Debris Disk with ALMA in Band 7

The exoplanetary system of HR 8799 is one of the rare systems in which multiple planets have been directly imaged. Its architecture is strikingly similar to that of the solar system, with the four imaged giant planets surrounding a warm dust belt analogous to the Asteroid Belt, and themselves being surrounded by a cold dust belt analog to the Kuiper Belt. Previous observations of this cold belt with ALMA in Band 6 (1.3 mm) revealed its inner edge, but analyses of the data differ on its precise location. It was therefore unclear whether or not the outermost planet HR 8799 b was dynamically sculpting it. We present here new ALMA observations of this debris disk in Band 7 (340 GHz, 880 μm). These are the most detailed observations of this disk obtained so far, with a resolution of 1″ (40 au) and sensitivity of 9.8 μJy beam{sup −1}, which allowed us to recover the disk structure with high confidence. In order to constrain the disk morphology, we fit its emission using radiative transfer models combined with a Markov Chain Monte Carlo procedure. We find that this disk cannot be adequately represented by a single power law with sharp edges. It exhibits a smoothly rising inner edge and smoothly falling outer edge, with a peak in between, as expected from a disk that contains a high-eccentricity component, hence confirming previous findings. Whether this excited population and inner edge shape stem from the presence of an additional planet remains, however, an open question.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Simultaneous velocity and density measurements of fully developed Rayleigh-Taylor mixing

Here, the dynamics of molecular mixing and the energy transfer process in the Rayleigh-Taylor instability (RTI) are studied through the collection of simultaneous density-velocity measurements. These experiments provide simultaneous density-velocity field measurements, in contrast to previous point measurements. Statistically stationary experiments are performed in a “convective-type” gas tunnel facility, with density contrast achieved through the injection of helium into the bottom stream. Three experiments at Atwood number ≈ 0.1 are captured at three outer scale Reynolds numbers Re = 520, 2260, and 4050. Particle image velocimetry and laser induced fluorescence are employed simultaneously. Statistics of the density and velocity show self-similar collapse of RTI profiles at large Reynolds number Re >2000. Flat velocity profiles indicate homogeneous turbulence characteristics in the core of the mixing region. Significant anisotropy develops in the flow, with horizontal velocity fluctuations being only 60% of the vertical velocity fluctuations. The turbulent mass flux is found to be asymmetric about the centerline, with increased peak towards the spike. Measurements of the molecular mixing show that mixing is maximized at the core of the flow and increases with increased Reynolds number. The transport equation of density-specific-volume correlation b shows that it is mostly produced in the core of the mixing region, and that the spatial evolution of its profile is the result of transport by bulk motion of the bubble and spike. Energy transfer from gravitational potential energy to turbulent kinetic energy and viscous dissipation is observed to occur in the experiment with a ratio of dissipated energy to potential energy released of 38%. The analysis of the turbulent kinetic energy transport equation budget reveals that production is the primary mechanism towards the growth of turbulent kinetic energy in the core of the flow, and is asymmetrically slightly skewed towards the spike. However, it is through the transport that the strong advection at the edges of the mixing region is maintained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

A physics-informed and hierarchically regularized data-driven model for predicting fluid flow through porous media

This paper presents a new deep learning data-driven model for predicting structure dependent pore-fluid velocity fields in rock. The model is based on a Convolutional Auto-Encoder (CAE) artificial neural network capable of learning from image data generated by direct numerical simulations of fluid flow through pore-structures, such as by Lattice Boltzmann or molecular dynamics methods. The main novelty of the model in comparison to previous CAE-based data-driven approaches consists of three parts. The first is a methodology for decomposing the full-domain of the porous media into sub-regions, or “sub-domains”, in order to reduce the overall size of the CAE, batch process the sub-domains in parallel, and enable the CAE to learn local and generalizable nonlinear mappings of pore-fluid velocities. The second consists of embedding the finite difference solutions of the incompressible Navier-Stokes and continuity equations into convolutional layers prior to the CAE in order to provide the CAE with knowledge of fluid dynamics physics (PhyFlow). The third main novelty is that the training of the CAE is regularized with a hierarchical loss function that encourages the learning of fluid flow patterns (in a way similar to ranked modes in principal component analysis), ranking from most to least important. This is shown to increase the stability in learning, reduce over-fitting, and promote interpretability of the CAE neural network layers (HierCAE). The comprehensive new data-driven model, which we call the PhyFlow-HierCAE model, is shown to exhibit improved accuracy and generalizability of flow field predictions over conventional CAE models, attributable to the embedded physical knowledge and the hierarchical regularization, as well as realize orders of magnitude speed-ups in computation times as a surrogate for the direct numerical simulations. Examples of training and forward predictions on unseen pore-structures are provided and evaluated for data from Lattice Boltzmann and molecular dynamics simulations of pore-fluid flow. The model is shown to be a fast and accurate emulator (or “surrogate”) for predicting effective permeability of unseen pore-structures based on learning from relatively small direct numerical simulation datasets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Gate-Tunable Short-Wave Infrared Polycrystalline GeSn Phototransistors on Noncrystalline Substrates

GeSn is a group-IV alloy with immense potential to advance microelectronics technology due to its intrinsic compatibility with existing Si CMOS processes. With a sufficiently high Sn composition, GeSn is classified as a direct bandgap semiconductor. Polycrystalline GeSn holds several additional advantages, including its significantly lower synthesis cost compared to its epitaxial counterpart, as well as the versatility to grow these films on a variety of substrates. Here, in this work, we present a polycrystalline thin-film GeSn phototransistor on a fused silica substrate with a Sn composition of ~10%, showing a photoresponse in the short-wave infrared wavelength range, critical for emerging sensing applications. This device shows a gate-tunable response, with responsivities approaching up to 1.7 mA/W with only a 30 nm-thick GeSn layer. Furthermore, phototransistors offer additional adaptability through gating, which allows for the reduction of dark current. This not only enhances the signal-to-noise ratio but also offers more flexible integration with various image sensor readout implementations using different substrates. The specific detectivity of this phototransistor is within an order of magnitude of those of previously reported GeSn photodetectors grown by molecular beam epitaxy and chemical vapor deposition, even though the absorber is 3 to 20× thinner while the electrode spacing for photocarrier transport is approximately 15× longer than the carrier diffusion length in this work, showing great potential benefits of extending similar device structures to epitaxial GeSn layers. As these GeSn phototransistors utilize a noncrystalline substrate, our work establishes a fundamentally more versatile path toward monolithically integrated GeSn-based photodetectors for next-generation multimodal sensors.

36 MATERIALS SCIENCE↗