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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

Permeability scaling relationships of volcanic tuff from core to field scale measurements

A recent chemical explosive test in P-Tunnel at the Nevada National Security Site, Nevada, USA, was conducted to better understand how signals propagate from explosions in the subsurface. A primary signal of interest is the migration of gases that can be used to differentiate chemical from nuclear explosions. Gas migration is highly dependent on the rock permeability which is notoriously difficult to determine experimentally in the field due to a potentially large dependence on the scale over which measurements are made. Here, we present pre-explosion permeability estimates to characterize the geologic units surrounding the recent test. Permeability measurements were made at three scales of increasing size: core samples (≈2 cm), borehole packer system tests (≈1 m), and a pre-shot cavity pressurization test (> 10 m) across ten tuff units. Permeability estimates based on core measurements showed little difference from borehole packer tests. However, permeability in most rock units calibrated from cavity pressurization tests resulted in higher permeability estimates by up to two orders of magnitude. Here, we demonstrate that the scale of the measurement significantly impacts the characterization efforts of hydraulic properties in volcanic tuff, and that local-scale measurements (< 10 m scale) do not incorporate enough heterogeneity to accurately predict field-scale flow and mass transport.

Environmental sciences↗

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗

Correlation of full-scale helicopter rotor performance in air with model-scale Freon data

An investigation was conducted in a transonic dynamics tunnel to measure the performance of a 1/5 scale model helicopter rotor in a Freon atmosphere. Comparisons were made between these data and full scale data obtained in air. Both the model and full scale tests were conducted at advance ratios between 0.30 and 0.40 and advancing tip Mach numbers between 0.79 and 0.95. Results show that correlation of model scale rotor performance data obtained in Freon with full scale rotor performance data in air is good with regard to data trends. Mach number effects were found to be essentially the same for the model rotor performance data obtained in Freon and the full scale rotor performance data obtained in air. It was determined that Reynolds number effects may be of the same magnitude or smaller than rotor solidity effects or blade elastic modeling in rotor aerodynamic performance testing.

Yeager, W. T., Jr.↗

Aerodynamic characteristics of three helicopter rotor airfoil sections at Reynolds number from model scale to full scale at Mach numbers from 0.35 to 0.90

An investigation was conducted in the Langely 6 by 28 inch transonic tunnel to determine the two dimensional aerodynamic characteristics of three helicopter rotor airfoils at Reynolds numbers from typical model scale to full scale at Mach numbers from about 0.35 to 0.90. The model scale Reynolds numbers ranged from about 700,00 to 1,500,000 and the full scale Reynolds numbers ranged from about 3,000,000 to 6,600,000. The airfoils tested were the NACA 0012 (0 deg Tab), the SC 1095 R8, and the SC 1095. Both the SC 1095 and the SC 1095 R8 airfoils had trailing edge tabs. The results of this investigation indicate that Reynolds number effects can be significant on the maximum normal force coefficient and all drag related parameters; namely, drag at zero normal force, maximum normal force drag ratio, and drag divergence Mach number. The increments in these parameters at a given Mach number owing to the model scale to full scale Reynolds number change are different for each of the airfoils.

Noonan, K. W.↗

Comparison of full-scale, small-scale, and CFD results for F/A-18 forebody slot blowing

It has been shown experimentally that forebody flow control devices provide a significant increase in yaw control for fighter aircraft at high angle-of-attack. This study presents comparisons of the various experimental and computational results for tangential slot blowing on the F/A-18 configuration. Experimental results are from the full-scale and 6 percent-scale model test and computational solutions are from both isolated forebody and and full aircraft configurations. The emphasis is on identifying trends in the variation of yawing moment with blowing-slot exit conditions. None of the traditional parameters (mass flow ratio, blowing momentum coefficient, velocity ratio) succeeded in collapsing all of the results into a common curve. Several factors may effect the agreement between the 6 percent- and full-scale results including Reynolds number effects, sensitivity of boundary layer transition from laminar to turbulent flow, and poor geometric fidelity, particularly of the blowing slot. The disagreement between the full-scale and computed yawing moments may be due to a mismatch in the slot exit conditions for the same mass flow ratio or aircraft configuration modeling. The general behavior of slot blowing on the 6 percent-scale and computational models is correct, but neither matches the full-scale results.

Lanser, Wendy R.↗

Alignment and Scaling of Large-Scale Fluctuations in Solar Wind Turbulence

We investigate the dependence of solar wind fluctuations measured by the Wind spacecraft on scale and on the degree of alignment between oppositely directed Elsasser fields. This alignment controls the strength of the non-linear interactions and, therefore, the turbulence. We find that at scales larger than the outer scale of the turbulence the Elsasser fluctuations become on average more anti-aligned as the outer scale is approached from above. Conditioning their structure functions using the alignment angle reveals turbulent scaling of unaligned fluctuations at scales previously believed to lie outside the turbulent cascade in the '1/f range'. We argue that the 1/f range contains a mixture of non-interacting anti-aligned population of Alfven waves and magnetic force-free structures plus a subdominant population of unaligned cascading turbulent fluctuations.

Wicks, R. T.↗

Length scale effects of micro- and meso-scale tensile tests of unirradiated and irradiated Zircaloy-4 cladding

Zircaloy-4 is an essential material for cladding structures within fission-based reactors. To explore the changes in properties measured on differing length scales, FIB-machined micro-scale tensile tests were performed on both irradiated and control groups of Zircaloy-4. This was correlated with tensile testing on femtosecond laser-machined meso-scale specimens. Pronounced size effects were found when varying specimen geometry. Increases in tensile geometry size were associated with a reduction in measured yield stress for both irradiated and unirradiated samples. Here, meso-scale testing found strength and strain values similar to that of bulk-scale testing.

36 MATERIALS SCIENCE↗

Harmonizing solar induced fluorescence across spatial scales, instruments, and extraction methods using proximal and airborne remote sensing: A multi-scale study in a soybean field

Solar-induced chlorophyll fluorescence (SIF) has been widely used to track vegetation photosynthesis at different scales ranging from in-situ measurements to satellite products. Airborne platforms sample SIF data at a spatial scale intermediate between in-situ and satellite, matching that of ground measurement (e.g. flux tower footprints and other field sampling), enabling us to explore causes of SIF variation and validate satellite-based SIF products. However, harmonizing SIF across sensors and platforms (correcting for systematic errors to yield a consistent, comparable SIF product) is challenging because SIF can be retrieved in different absorption windows, with different instruments and methods complicating the comparison between different observational levels (i.e., ground, airborne, satellites) and between sites equipped with different instruments with varying optical properties (spectral resolution and sampling intervals, spatial resolution). Additionally, the spatial and temporal variability of atmospheric properties can influence the retrieval of the weak SIF signal. Because of these complications, direct comparisons of airborne and ground SIF across scales are rarely attempted. Here, in this study, we combined airborne SIF data with simultaneous ‘ground truth’ data collected by stationary and mobile platforms in a soybean field in Nebraska, USA. In this effort, we tested several SIF extraction methods, including Fraunhofer Line Discrimination (FLD), improved Fraunhofer Line Discrimination (iFLD), Spectral Fitting Method (SFM), SpecFit, and a Singular Vector Decomposition (SVD) method. The SpecFit method was sensitive to the 715–740 nm water bands and removing the water bands in the fitting process yielded better agreement between the airborne and ground SIF spectra. Accurate estimation of the ground level downwelling irradiance obtained by ground measurements over a calibration target improved agreement between airborne and ground SIF retrievals at the O 2 A band, and allowed us to derive a SIF dataset with improved agreement across platforms and sampling scales. This experimental approach provided a method for generating comparable SIF signals across instruments, methods and platforms, which is critical to understanding the SIF-GPP relationship at different scales and to cross-validate the diversity of platforms used for satellite products calibration and validation.

54 ENVIRONMENTAL SCIENCES↗

Residual stress accumulation in large-scale Ti-6Al-4V wire-arc additive manufacturing

Large-scale additive manufacturing (AM) is of interest in the manufacturing industry to produce components of dimensions on the order of hundreds of millimeters to meters in scale. Wire-arc AM (WAAM) of Ti-6Al-4V (Ti64) is an attractive technique for large-scale AM in the aerospace industry, give the high strength-to-weight ratio of the material and high deposition rate of the process. However, due to the large scale, significant distortion and residual stresses are developed in the material during deposition and cooling, potentially leading to part failure. WAAM of a prototypical large-scale Ti64 machine tool component is studied in this work via finite element analysis (FEA). Element activation/deactivation technique is employed to simulate deposition and the resulting distortion and residual stress (RS) predictions are analyzed to evaluate the possibility of crack formation. Significant distortion (∼10 mm) and RS (>1300 MPa) is predicted, suggesting the formation of cracks and possible crack propagation into the build region. Incorporation of fillets significantly reduces RS concentration regions, thus reducing the possibility of part failure. Material deposition sequence also affects the RS pattern in the build.

Mathews, Ritin↗

Quantifying particle-scale 3D granular dynamics during rapid compaction from time-resolved in situ 2D x-ray images

Understanding the particle-scale dynamics of granular materials during rapid compaction and flow is of fundamental importance for manufacturing, planetary science, geology, and defense applications. Time-resolved 2D radiography and static 3D x-ray tomography are powerful in situ tools for studying particle-scale dynamics but provide detail only in 2D or with significant time-scale limitations, respectively. Here, we introduce a new method that uses 2D in situ x-ray imaging for determining time-resolved 3D particle-scale dynamics in rapidly compressed granular materials. The method employs initial particle packing structures obtained from x-ray tomography, a 2D x-ray image generation algorithm, and an optimization algorithm. We first describe and validate the method using finite element simulations. Furthermore, we then apply the technique to x-ray phase-contrast images obtained during rapid compaction of granular materials with varying particle morphology and sample thickness. The depth-resolved particle-scale dynamics reveal complex velocity and porosity fields evolving heterogeneously along and perpendicular to the compaction direction. We characterize these features, their fluctuations near the compaction front, and the compaction front thickness. Our technique can be applied to understanding granular dynamics during rapid compaction events, and rearrangements during slower, but non-quasi-static, flows.

36 MATERIALS SCIENCE↗

Exploring the parameter space of MagLIF implosions using similarity scaling. III. Rise-time scaling

Magnetized liner inertial fusion (MagLIF) is a z-pinch magneto-inertial-fusion concept studied at the Z Pulsed Power Facility of Sandia National Laboratories. Two important metrics characterizing current delivery to a z-pinch load are the peak current and the current-rise time, which is roughly the time interval to reach the peak current. It is known that, when driving a z-pinch load with a longer current-rise time, the performance of the z-pinch decreases. However, a theory to understand and quantify this effect is still lacking. Here, in this paper, we utilize a framework based on similarity scaling to analytically investigate the variations in the performance of MagLIF loads when varying the current-rise time, or equivalently, the implosion timescale. To maintain similarity between the implosions, we provide scaling prescriptions of experimental input parameters defining a MagLIF load and derive the expected scaling laws for stagnation conditions and for various performance metrics. We compare predictions of the theory to 2D numerical simulations using the radiation, magneto-hydrodynamic code hydra. For several metrics, we find acceptable agreement between the theory and simulations. Our results show that the voltage φload near the MagLIF load follows a weak scaling law φload ∝$t_{φ}^{-0.12}$ with respect to the characteristic timescale t φ of the voltage source, instead of the ideal φload ∝$t_{φ}^{-1}$ scaling. This occurs because the imploding height of the MagLIF load must increase to preserve end losses. As a consequence of the longer imploding liners, the required total laser preheat energy and delivered electric energy increase. Overall, this study helps understand the trade-offs of the MagLIF design space when considering future pulsed-power generators with shorter and longer current-rise times.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Does jackknife scale really matter for accurate large-scale structure covariances?

ABSTRACT The jackknife method gives an internal covariance estimate for large-scale structure surveys and allows model-independent errors on cosmological parameters. Using the SDSS-III BOSS CMASS sample, we study how the jackknife size and number of resamplings impact the precision of the covariance estimate on the correlation function multipoles and the error on the inferred baryon acoustic scale. We compare the measurement with the MultiDark Patchy mock galaxy catalogues, and we also validate it against a set of lognormal mocks with the same survey geometry. We build several jackknife configurations that vary in size and number of resamplings. We introduce the Hartlap factor in the covariance estimate that depends on the number of jackknife resamplings. We also find that it is useful to apply the tapering scheme to estimate the precision matrix from a limited number of resamplings. The results from CMASS and mock catalogues show that the error estimate of the baryon acoustic scale does not depend on the jackknife scale. For the shift parameter α, we find an average error of 1.6 per cent, 2.2 per cent and 1.2 per cent, respectively, from CMASS, Patchy, and lognormal jackknife covariances. Despite these uncertainties fluctuate significantly due to some structural limitations of the jackknife method, our α estimates are in reasonable agreement with published pre-reconstruction analyses. Jackknife methods will provide valuable and complementary covariance estimates for future large-scale structure surveys.

Favole, Ginevra (ORCID:000000028218563X)↗