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At least 73 records · Page 4

Building a new multiphysics workflow in MOOSE: application to tritium migration, trapping and advection in TMAP8

Fusion devices are anticipated to produce and consume several kilograms of tritium per year. This rare fuel resource is both highly mobile and radioactive, making tracking inventories a priority for operation and safety. The fusion safety program at the Idaho National Laboratory has been developing the Tritium Migration and Analysis Program (TMAP), of which the latest version is a MOOSE-based application. TMAP8 is verified against its predecessors and possesses additional multi-dimensional tritium migration modeling capabilities. As we extend its capabilities towards both whole device (in multiple dimensions) and whole plant (with multiple components) simulations, the syntax of inputs must become compact, descriptive, compatible with quality assurance processes, and as error-proof as achievable. The new Physics system developed MOOSE can set up equations and instantiating them on plant components. The system permits the automatic definition of complex discretization with a consistency between object parameters achieved programmatically. The Physics system can currently instantiate the equations for heat conduction and Navier Stokes weakly compressible flow. In MOOSE-terms, it automates the definition of kernels, boundary conditions, and several core and helper materials and fields. As part of this effort, Physics classes were developed for tritium migration, trapping and advection within either a multi-dimensional Navier Stokes fluid dynamics simulation, or a 1D thermal hydraulics piping system. In this presentation, we will showcase the new syntax, its application to several verification and validation cases which were already studied using the classical TMAP8 syntax, and a demonstration of the new coupling capabilities for the migration of tritium into blanket coolant channels and the subsequent advection into the coolant loop.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SPT-3G D1: Maps of the millimeter-wave sky from 2019 and 2020 observations of the SPT-3G Main field

Maps of the sky in millimeter wavelengths contain rich information on cosmology through anisotropies of the cosmic microwave background (CMB). Creating multifrequency sky maps of anisotropies in the $I$, $Q$, and $U$ Stokes parameters is one of the first steps of CMB cosmology analyses. In this work, we describe the production and validation of a set of sky maps from the South Pole Telescope's third-generation camera, SPT-3G. The maps are from data taken in frequency bands centered at 95, 150, and 220 GHz and taken during the first two years, 2019 and 2020, of the SPT-3G Main survey, which covers $4\%$ of the sky. We applied high-pass filters to time series of individual detectors and binned the filtered time series samples into map pixels. After that, we calibrated and cleaned the maps to reduce known systematic errors. In addition, we searched for other systematic errors through null tests and mitigated a significant systematic error detected therein. The white noise levels of the full-depth maps of the $I$ Stokes parameter are $5.4$, $4.4$, and $16.2$$\mathrm{μK}$-$\mathrm{arcmin}$ in the 95, 150, and 220 GHz bands, respectively, and $8.4$, $6.6$, and $25.8$$\mathrm{μK}$-$\mathrm{arcmin}$ for $Q/U$. These maps are the deepest to date used for measurements of mid-to-high-$\ell$ primary temperature and $E$-mode polarization CMB anisotropies, and reconstructions of the CMB gravitational lensing potential. We make these maps and supporting data products publicly accessible.

Quan, W. [Argonne (main); Chicago U., EFI; Chicago↗

Laser Measurements and Modeling of Shock Tunnel Freestream Velocity and Multispecies Thermal Nonequilibrium

Coherent anti-Stokes Raman scattering (CARS) and nitric oxide molecular tagging velocimetry (NO-MTV) were used to characterize the freestream in Sandia’s Hypersonic Shock Tunnel (HST) using a burst-mode laser operated at 100 kHz. Experiments were performed at nominal freestream velocities of 3 and 4 km/s using both air and N 2 test gas. The CARS diagnostic provides nonequilibrium characterization of the flow by measuring vibrational and rotational temperatures of N 2 and O 2 , which are compared to NO temperatures from separate laser absorption experiments. Simultaneous, collinear freestream velocities were measured using NO MTV along with pitot pressure measurements. Furthermore, this extensive freestream dataset is compared to nonequilibrium CFD that is capable of modeling species-specific, vibrational temperatures throughout the nozzle expansion. Significant nonequilibrium between vibrational and rotational temperatures was measured at each flow condition. N 2 exhibits the most nonequilibrium, followed by O 2 and NO. The CFD model captures this trend, although it consistently overpredicts N 2 and O 2 vibrational temperatures. At 3 km/s, the modeled NO nonequilibrium is underpredicted, whereas it is overpredicted at 4 km/s. Good agreement is seen between CFD and the velocity and rotational temperature measurements. Experiments with water added to the test gas yielded no discernable difference in vibrational relaxation.

Aerodynamics↗

Non-Equilibrium in a Dust-Forming Low-Temperature Plasma: A CARS Study

Dust-forming low-temperature plasmas are versatile systems for the production of nanoparticles with tunable functionalities. While attractive from a materials processing point of view, these systems are inherently complex, with several plasma-induced phenomena determining the properties of the produced materials. Here, we characterize a carbon nanoparticle-forming plasma using coherent anti-Stokes Raman spectroscopy (CARS), with the primary goal of measuring gas temperature. While gas temperature is typically assumed to be at or slightly above room temperature in these reactors, we measure gas temperatures exceeding 1000 K under typical process conditions. We find a correlation between the gas temperature and the nanoparticle yield, suggesting that the particle nucleation and growth process releases energy within the reaction volume, leading to significant gas heating. In addition, we find that the relaxation of vibrationally excited species at the particle surfaces is a major contributor to their heating. In conclusion, these results underscore the complexity of these systems and the need for their more in-depth characterization using advanced techniques such as CARS.

Basic Plasma Phenomena and Gas Discharges↗

Train small, model big: Scalable physics simulators via reduced order modeling and domain decomposition

Numerous cutting-edge scientific technologies originate at the laboratory scale, but transitioning them to practical industry applications is a formidable challenge. Traditional pilot projects at intermediate scales are costly and time-consuming. An alternative, the pilot-scale model, relies on high-fidelity numerical simulations, but even these simulations can be computationally prohibitive at larger scales. To overcome these limitations, we propose a scalable, physics-constrained reduced order model (ROM) method. The ROM identifies critical physics modes from small-scale unit components, projecting governing equations onto these modes to create a reduced model that retains essential physics details. We also employ Discontinuous Galerkin Domain Decomposition (DG-DD) to apply ROM to unit components and interfaces, enabling the construction of large-scale global systems without data at such large scales. Here this method is demonstrated on the Poisson and Stokes flow equations, showing that it can solve equations about 15–40 times faster with only ~1% relative error. Furthermore, ROM takes one order of magnitude less memory than the full order model, enabling larger scale predictions at a given memory limitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Applying a Compact Porous Media Model to Numerically Derive Resistance Coefficients for Lattice Structures

Additive Manufacturing allows for exploring various geometries to achieve specific engineering criteria. Lattices are one geometry with unique properties, including being periodically repeating structures which allow flow through them to be represented as a porous media according to Darcy-Forchheimer equations. These equation’s coefficients are generally experimentally derived, but this work demonstrates the ability to numerically derive them with CFD. Simulations were performed using three-dimensional stead state Reynolds-averaged Navier-Stokes with a k-ω Shear Stress Transport turbulence model using Ansys Fluent. Three lattice geometries were investigated and drag coefficients were derived. The method was validated against externally published data for similar geometries demonstrating strong agreement, and grid convergence for all simulations was calculated with a Grid Convergence Index method. Wall roughness is demonstrated to have a non-negligible impact on results and roughness values are considered for the primary focus Octahedral geometry where both smooth wall and rough wall coefficients were derived. The porosity coefficients for the Octahedral geometry at 1.0 [m/s] were found to be 2.89×10 6 and 2.90×10 6 [1/(Pa*m*s)] for the permeability coefficients, 6.37×10 1 and 5.44×10 1 [m 2 /kg] for the inertial resistance coefficients, and with a max pressure drop of 5116.7 [Pa] and 4429.5 [Pa] for the smooth walls and rough walls, respectively. The derived numerical method enables rapid exploration and optimization of new lattice designs for diverse engineering applications.

42 ENGINEERING↗

A simple three-component mixing problem for the evaluation of a new reaction rate model

A simple computational mixing problem is presented which can be utilized to assess the behavior of Reynolds-averaged reaction rate models in a problem with temporally varying mixedness. In this problem, three mixing components are homogeneously distributed but initially separated in a triply periodic domain. Further, these components are initialized within a Taylor–Green-like velocity field, which creates a mixing history evolving from the so-called “no-mix limit” to a well-mixed state. Large-eddy simulation results from this problem in configurations involving both premixed and nonpremixed reactants are then compared with zero-dimensional Reynolds-averaged Navier–Stokes results utilizing a new model for multicomponent reacting mixtures. The new model is shown to appropriately respect the no-mix limit and outperforms an earlier model (Morgan, 2022), particularly at early times when components are near the no-mix limit.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Detection of atomic oxygen and its electronic coherence decays using time-resolved ultrafast coherent Raman scattering

We report the detection of atomic oxygen and quantitative measurements of its electronic Raman coherence decays in flames and low-temperature plasmas using time-resolved hybrid femtosecond/picosecond coherent anti-Stokes Raman scattering (CARS). Atomic oxygen was detected using the Raman transitions between the spin–orbit coupled triplet ground states. Atomic oxygen was generated in an H 2 /O 2 /Ar diffusion flame and an O 2 /Ar pulsed plasma discharge. Single exponential decays were observed for the O( 3 P 2 )–O( 3 P 1 ) Raman transition at 158.3 cm −1 and the O( 3 P 2 )–O( 3 P 0 ) Raman transition at 227 cm −1 . From the decay measurements, the atomic O Raman linewidths were obtained from 25 to 150 Torr in non-equilibrium plasma and at 760 Torr in a flame. Enhanced signal-to-noise ratios (SNRs) of atomic oxygen and atomic to molecular oxygen signal contrasts were obtained by taking advantage of electronic triplet coherence beating. Enhancement of up to seven times in the atomic O SNR was observed. Furthermore, we also found that the dephasing rates of O 2 (v = 0–3, N = 37) were similar, which provides evidence for the assumption that vibrational excitation does not influence the dephasing of diatomic molecular rotational CARS transitions.

Atomic and molecular spectroscopy↗

Multimode turbulent flow measurements using magnetic resonance imaging- and laser-based techniques and computational fluid dynamics simulations

We studied the flow field characteristics of a turbulent flow over a regularized cube array with a perpendicular injection flow through the floor between the second and third cubical elements, representing the complex flow interactions of a 3D jet and the wake flows behind cubical obstacles. Four different experimental measurements were performed: two magnetic resonance imaging-based measurements for three-dimensional three-component velocity (MRV) and concentration (MRC) and two laser-based techniques, particle image velocimetry (PIV) and planar laser-induced fluorescence (PLIF), for two-dimensional two-component velocity and concentration measurement, respectively. The mainstream Reynolds number is Re = 15 000⁠, based on the primary inlet velocity U m and channel height D H ⁠, whereas the injector Reynolds number is Re j = 3400⁠, based on the injector velocity U j and the injector's exit width D j ⁠. Numerical simulations were performed for the studied flow configuration of turbulent flow over a regularized cube array using Reynolds-averaged Navier–Stokes (RANS) and large-eddy simulation (LES) approaches. Results obtained from experimental measurements—including MRV, MRC, PIV, and PLIF—as well as RANS and LES simulations are discussed and compared along several horizontal and vertical planes of the studied configuration. In addition, 3D turbulent flow structures, such as leading-edge vortex, horseshoe vortex, and jet shear-layer vortex, and the isosurfaces of scalar concentration successfully revealed by MRV and MRC techniques were found to be in very good agreement with those 3D features extracted from RANS and LES simulations. In conclusion, the high-resolution experimental and numerical database obtained from this study could be useful for validation and verification of numerical codes.

Computational fluid dynamics↗

Experimental study of high-energy single-pulse nanosecond discharges in pin-to-pin configuration

Single-pulse pin-to-pin nanosecond pulsed discharges in ambient air (gap distances of 3–7 mm) were investigated at high pulse energies (∼20–30 mJ deposited energy per 11 ns full width at half maximum pulse). A Michelson interferometry setup (532 nm continuous-wave laser) was employed to record time-resolved interferograms of the discharge, enabling spatially resolved calculation of the electron number density. An intensified charge-coupled device camera was used to capture the spatiotemporal evolution of the discharge (streamer formation and spark channel development), and Coherent Anti-Stokes Raman Spectroscopy (CARS) was used to measure post-discharge N 2 vibrational temperatures. Discharge current and voltage were monitored with a back-current shunt. The discharge was initiated with simultaneous cathode-directed and anode-directed streamers that bridge the gap within ∼1 ns and form a luminous, filamentary plasma channel immediately after breakdown. Laser interferometry measurements showed peak electron number densities of the order of 10 1 7–10 18 cm −3 , occurring about 15–20 ns after pulse arrival at the discharge gap. Shorter gap discharges yielded higher peak electron densities, consistent with the higher energy density in the smaller gaps. Spatially, the electron density was highest near the electrodes and decreased toward the midgap region, with 5 and 7 mm gaps exhibiting a pronounced drop in the central channel. CARS indicated initial vibrational temperatures of approximately 4000–6000 K in the spark core of ∼50 ns after the discharge onset, decaying on a ∼500 ns timescale as the plasma cooled and recombined.

Coherent anti-Stokes Raman spectroscopy↗

Excited-state vibronic coherences and intramolecular charge transfer dynamics of the photoinactive cyanobacteriochrome NpF2164g5

We have characterized the excited-state structural dynamics that follow optical excitation of the photoinactive cyanobacteriochrome (CBCR) NpF2164g5 to determine the first events along the photoisomerization reaction coordinate of the phycocyanobilin (PCB) chromophore in red-to-green photoactive CBCRs. Within 25 fs of photoexcitation to the first excited singlet state, S1, a cross peak begins to develop below the diagonal of the broadband two-dimensional electronic spectrum (2DES) owing to the formation of a twisted conformation of the PCB chromophore with an enhanced intramolecular charge-transfer (ICT) character. Excited-state coherent wavepacket motions, including a torsion of the methine bridge between rings C and D and the carbon–hydrogen out-of-plane (HOOP) wagging vibration, are rapidly damped as the cross peak forms. This finding supports an assignment of the torsional and HOOP modes to the reaction coordinate of a coherent nonadiabatic mechanism. The ICT process is accompanied by an ultrafast Stokes shift and rapidly damped oscillations at the torsional mode’s frequency, which are sensed by measurements of the energy gap of the cross peak using its first moment with respect to the detection frequency axis of the 2DES spectrum. Furthermore, these results have the further implication that polar side chains of nearby amino acid residues in the binding site of the PCB chromophore can manipulate the barrier height for photoisomerization in red-to-green photoactive CBCRs and in phytochromes by redistributing the π-electron density along the methine bridge between the C and D rings.

Charge transfer↗

Numerical Simulation of a Natural Convection–Driven Air-Cooled Reactor Cavity Cooling System Experiment

Ensuring the efficient removal of decay heat from the reactor vessel is essential for the safety of advanced reactor technologies. Several Generation-IV concepts incorporate variations in the reactor vessel cooling systems to achieve this objective. High-temperature gas-cooled reactors utilize a reactor cavity cooling system (RCCS), a passive ex-vessel system designed to operate without active components or external power during accident conditions. The RCCS removes decay heat primarily through radiative and convective heat transfer mechanisms. Here, this study presents a comprehensive validation of a computational fluid dynamics Reynolds-averaged Navier-Stokes model for the University of Wisconsin-Madison air-cooled RCCS facility. Validation was conducted for both high- and low-power natural convection cases under a uniform heating profile. Near-wall resolution was found to be critical for accurately modeling natural convection in the RCCS; employing an all-𝑦 + wall treatment resulted in wall temperature discrepancies exceeding 50 °⁢𝐶 compared to a wall-resolved mesh. Thermal-hydraulic behaviors under natural and forced convection conditions were compared within the heated cavity and RCCS. A turbulence model sensitivity analysis indicated that low-Reynolds number k-ɛ, k-ω shear stress transport (SST), and Reynolds stress transport models produce similar wall temperature predictions. A buoyancy modeling sensitivity study revealed that the Boussinesq approximation significantly underpredicted thermal-hydraulic behavior in the RCCS. Based on these findings, modeling recommendations are provided. The validated data set along with identified sensitivities refine the modeling of natural convection in the RCCS. The information produced by this study supports RCCS design, optimization, and safety evaluations, enabling the calibration and verification of reduced-order thermal-hydraulic models.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

Scalar flux transport models for self-similar turbulent mixing

A common approach to closing turbulent species flux in multicomponent Reynolds-averaged Navier-Stokes models is to use the standard gradient diffusion approximation. While such an approach has been shown to work well when applied to many canonical turbulent mixing configurations, a gradient diffusion approach is fundamentally limited in its ability to capture complex phenomena such as countergradient transport. For this reason, complicated mixing applications may benefit by treating the turbulent diffusivity with a model transport equation in a manner analogous to second-moment momentum closure in Reynolds-stress transport models. Here, the present work explores the development and application of two different scalar flux transport (SFT) models. Self-similarity constraints are derived for these models, and they are evaluated against gradient-diffusion-based models in several one- and two-dimensional problems of turbulent mixing. It is found that the new SFT models out-perform gradient diffusion models in problems involving rapid acceleration reversal and in problems involving anisotropic transport of materials. In addition, it is found that even a hybrid-SFT approach, in which an SFT equation is utilized along with a gradient diffusion closure, provides some measure of improvement over models that transport the mass flux rather than the scalar flux.

Reynolds-averaged Navier Stokes↗

Techniques for improved statistical convergence in quantification of eddy diffusivity moments

While recent approaches, such as the macroscopic forcing method (MFM) or Green's function-based approaches, can be used to compute Reynolds-averaged Navier-Stokes closure operators using forced direct numerical simulations, MFM can also be used to directly compute moments of the effective nonlocal and anisotropic eddy diffusivities. The low-order spatial and temporal moments contain limited information about the eddy diffusivity but are often sufficient for quantification and modeling of nonlocal and anisotropic effects. However, when using MFM to compute eddy diffusivity moments, the statistical convergence can be slow for higher-order moments. In this work, we demonstrate that using the same direct numerical simulation (DNS) for all forced MFM simulations improves statistical convergence of the eddy diffusivity moments. We present its implementation in conjunction with a decomposition method that handles the MFM forcing semianalytically and allows for consistent boundary condition treatment, which we develop for both scalar and momentum transport. We demonstrate that for a two-dimensional Rayleigh-Taylor instability case study, using the same DNS for all forced MFM simulations results in convergence with 𝒪⁡(100) simulations rather than 𝒪⁡(1000) simulations. In conclusion, we then demonstrate the impacts of improved convergence on the quantification of the eddy diffusivity.

general physics↗

Substituent effect on napthodithiophene-fused porphyrins: Understanding the unusual trend of fluorescence quantum yield quenching

A series of π-extended porphyrins containing thiophene units was prepared to investigate an unusual trend observed in the fluorescence quantum yield of naphtho[2,1-b:3,4-b']dithiophene-fused porphyrins. Monobenzoporphyrins carrying 2-thiophenyl (vinyl thiophene porphyrin) groups (2VTP, 2VTBr and Br2VTP) (numbering 2 and 3 refers to the position of sulfur on the thiophene ring) were synthesized through a Heck-based cascade reaction followed by a newly developed bromination method. These were converted to naphtho[2,1-b:3,4-b']dithiophene-fused porphyrin derivatives (FBr2VTP and F2VTBr) via ring closure with an intramolecular Scholl reaction. Increasingly larger Stokes shifts with a higher number of bromo groups were observed in the unfused π-extended molecular systems, reflecting the heavy atom effect. Fluorescence spectroscopy further confirmed the unusual trend seen in the previous work: structural rigidification in naphtho[2,1-b:3,4-b']dithiophene-fused porphyrins leads to longer fluorescence lifetimes but unexpectedly lowers the quantum yield. Adding one bromo group to the naphtho[2,1-b:3,4-b']dithiophene unit does not change this trend. Furthermore, the presence of two bromo groups prevents the quantum yield from dropping. DFT, TDDFT, and NICS analyses suggest a drastic change in aromaticity in the pyrrole ring where the naphtho[2,1-b:3,4-b']dithiophene is fused in FBr2VTP, which might contribute to the quantum yield reductions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

TEAMER - Extreme Events Modeling for the MARMOK-OWC Wave Energy Converter

Through the TEAMER program, Sandia National Laboratories (SNL) collaborated with IDOM Incorporated to study their MARMOK-Oscillating Water Column (MARMOK-OWC) wave energy conversion device. The study yielded a quantitative understanding of hydrodynamic pressures on the oscillating water column (OWC) device surfaces, the mooring tensions, and the dynamic performance of the device under extreme ocean wave conditions. This project utilized a comprehensive multi-phase Navier-Stokes flow solver with an overset body-fit mesh to predict fluid velocities and hydrodynamic forces on the MARMOK-OWC device. Computational Fluid Dynamics (CFD) analysis were conducted using OpenFOAM. This data includes the OpenFOAM cases (setup and data) to run the extreme events developed during the project. This project is part of the TEAMER RFTS 4 (request for technical support) program.

16 TIDAL AND WAVE POWER↗

Concurrent two-way coupling of global and local models across internal boundaries with non-matching discretizations

Coupling local and global models enables efficient simulation of multiscale systems, where global models capture large-scale behavior and local models, with enhanced physics, resolve finer details over a smaller region. Here, this paper presents a mathematically consistent method for coupling physics-based models of varying fidelity across adjacent, non-overlapping subdomains, even when discretizations do not match at the immersed interdomain interfaces. Incompressible Navier-Stokes equations (NSE) constitute the global model while residual-based turbulence model serves as the local high-fidelity model. In addition, a scalar advection-diffusion equation that models the convection of an active scalar field is appended to the turbulence model in the local domain. This scalar field does not have its complement in the global model, giving rise to unequal number of equations at the immersed boundary between local and global models. Interdomain coupling terms are derived via the Variational Multiscale Discontinuous Galerkin (VMDG) method with new developments in scale representation and efficient fine-scale estimation. While transient laminar flows modeled with NSE in the global domain can be resolved with relatively coarse mesh, turbulent flow calculations in the local model require much finer spatial discretizations as well as smaller time-step for appropriately resolving the turbulent flow physics. The proposed framework also accommodates non-matching meshes at the immersed boundaries. Test problems in 2D and 3D numerically showcase the concurrent two-way coupling of unknown fields across the immersed boundaries. The 3D test presents a case with an unequal number of equations, where the scalar field represents the convection of contaminant concentration. This provides more detailed physics in the local region and highlights its application in climate modeling and atmospheric sciences.

Variational Multiscale Discontinuous Galerkin (VMD↗

Scalable Nanoimprint Manufacturing of Functional Multilayer Metasurface Devices

Optical metasurfaces, consisting of subwavelength-scale meta-atom arrays, hold great promise of overcoming the fundamental limitations of conventional optics. Due to their structural complexity, metasurfaces usually require high-resolution yet slow and expensive fabrication processes. Here, using a metasurface polarimetric imaging device as an example, the photonic structures and the Nanoimprint lithography (NIL) processes are designed, creating two separate NIL molds over a patterning area of > 20 mm2 with designed Moiré alignment markers by electron-beam writing, and further subsequently integrate silicon and aluminum metasurface structures on a chip. Uniquely, the silicon and aluminum metasurfaces are fabricated by using the nanolithography and 3D pattern-transfer capabilities of NIL, respectively, achieving nanometer-scale linewidth uniformity, sub-200 nm translational overlay accuracy, and <0.017 rotational alignment error while significantly reducing fabrication complexity and surface roughness. Here, the micro-sized multilayer metasurfaces have high circular polarization extinction ratios as large as ≈20 and ≈80 in blue and red wavelengths. Further, the metasurface chip-integrated CMOS imager demonstrates high accuracy in broad-band, full Stokes parameter analysis in the visible wavelength ranges and single-shot polarimetric imaging. This novel, NIL-based, multilayered nanomanufacturing approach is applicable to the scalable production of large-area functional structures for ultra-compact optic, electronic, and quantum devices.

36 MATERIALS SCIENCE↗