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At least 1,765 records · Page 98

Computationally efficient subglacial drainage modelling using Gaussian process emulators: GlaDS-GP v1.0

Subglacial drainage models represent water flow at the ice–bed interface through coupled distributed and channelized systems to determine water pressure, discharge, and drainage system geometry. While they are used to understand processes such as the relationship between surface melt and ice flow, the number of uncertain model parameters and the computational cost of running models makes it difficult to adequately explore the high-dimensional parameter space and evaluate uncertainty in model predictions. Here, we develop Gaussian process (GP) emulators that make fast predictions with associated uncertainty of subglacial drainage model outputs. Using a truncated principal component (PC) basis representation, we construct a GP emulator for diurnally averaged subglacial water pressure. We also explore emulation of scalar variables describing drainage efficiency and configuration. We train the emulators using ensembles of up to 512 simulations varying eight parameters of the Glacier Drainage System (GlaDS) model on a synthetic domain intended to represent an ice-sheet margin. The emulators make predictions ∼ 1000 times faster than GlaDS simulations, with errors <3 % for the water pressure field and ∼ 5 %–9 % for drainage efficiency and configuration. We apply the emulators to explore the eight-dimensional parameter space by computing variance-based parameter sensitivity indices, finding that three parameters (ice flow coefficient, bed bump aspect ratio, and the subglacial cavity system conductivity) explain 90 % of the variance in modelled water pressure in response to parameter changes. The GP emulator approach described here is well suited to integrating observational data with models to make calibrated, credible predictions of subglacial drainage.

58 GEOSCIENCES↗

Simulation of wind and solar energy generation over California with E3SM SCREAM regionally refined models at 3.25 km and 800 m resolutions

This study presents wind and solar power generation estimates derived from the US Department of Energy’s Simple Cloud-Resolving E3SM Atmosphere Model (SCREAM) Regionally Refined Models (RRM) over California at 3.25 km and 800 m horizontal resolutions, using the Python wrapper for the System Advisor Model (PySAM). The resulting wind and solar generation estimates are compared to monthly capacity factors reported to the Energy Information Administration (EIA), High-Resolution Rapid Refresh (HRRR, 3 km resolution) forecast model, and E3SM North American regionally refined model (NARRM, 25 km resolution). We systematically assess the impacts of generation modeling assumptions, meteorological models, and horizontal resolution. Results show that resolution plays a dominant role for wind energy: increasing from 25 to 3.25 km brings qualitative and quantitative improvements, most notably by resolving the phase error in the seasonal cycle found in coarser simulations. However, further refinement to 800 m offers minimal gains. SCREAM performs better than HRRR for solar power generation in single- and dual-axis tracking systems, likely due to more accurate surface radiation. The sensitivity of PySAM to system configuration, particularly for axis-tracking modeling in photovoltaics, is also highlighted. Overall, SCREAM-RRM shows strong potential for high-resolution energy assessments, with future progress depending on more in situ observations and clearer quantification of uncertainties in generation modeling.

Geosciences↗

Band Structure-Driven Design of a α-CsPbI 3 Ammonia Sensor for Industrial Applications

We investigate the defect-dependent electronic structure and gas-sensing potential of cubic α-CsPbI 3 using first-principles density functional theory and nonadiabatic molecular dynamics. Among the intrinsic defects, interstitials, vacancies, antisites, and switches studied, the I Pb and Pb I antisite defects exhibit transition energy levels near the middle of the band gap, thus functioning as deep traps. Short-term adsorption of ammonia selectively modifies the electronic structure, coordinating with Pb at Pb I sites and Cs at I Pb sites, significantly altering recombination pathways. Detailed analysis reveals that NH 3 reduces anharmonicity at I Pb defects, enabling enhanced recombination at elevated temperatures, while trap-assisted recombination dominates at room temperature. Other analytes, including CH 3 NH 2 and NO 2 , show negligible impact on the band gap or recombination dynamics, highlighting the potential selectivity of NH 3 interactions. Ab initio nonadiabatic molecular dynamics simulations at 300 K and 600 K further demonstrate temperature-dependent modulation of carrier lifetimes, with NH 3 accelerating recombination at ambient conditions and suppressing certain pathways at higher temperatures. These findings suggest that α-CsPbI 3 can serve as a selective and sensitive ammonia sensor over a broad temperature range and offer insights for ammonia detection under industrially relevant conditions.

ammonia sensor↗

Evaluating Terrain as a Turbulence Generation Method

When driving microscale large-eddy simulations with mesoscale model solutions, turbulence will take space to develop, known as fetch, on the microscale domain. To reduce fetch, it is common to add perturbations near the boundaries to speed up turbulence development. However, when simulating domains over complex terrain, it is possible that the terrain itself can quickly generate turbulence within the boundary layer. It is shown here that rugged terrain is able to generate turbulence without the assistance of a perturbation strategy; however, the levels of turbulence generated are improved when adding perturbations at the inlet. Flow over smoothed, but not flat, terrain fails to generate adequate turbulence throughout the boundary layer in all tests conducted herein. Sensitivities to the strength of the mean wind speed and boundary layer height are investigated and show that higher wind speeds produce turbulence over terrain features that slower wind speeds do not. Further, by increasing the height of the capping inversion, the effectiveness of topography alone to generate turbulence throughout the depth of the boundary is diminished. In all cases, the inclusion of a perturbation strategy improved simulation performance with respect to turbulence development.

17 WIND ENERGY↗

SootLib: A soot model library for combustion simulation

Soot formation in combustion is an important process that affects radiative heat transfer, flame temperatures, and emissions with health and environmental impacts. Soot formation involves complex chemistry for nucleation, growth, oxidation, and coagulation processes. The soot particles vary widely in size and accurate modeling requires representation of the particle size distribution (PSD). Modeling soot is not trivial, and is only one of several physical processes active in combustion systems. This paper presents a software package called SootLib, which is an open-source library for modeling soot formation and other aerosol systems. SootLib is written in C++, is documented with Doxygen, and is available on GitHub. The library includes several models for soot chemistry and coagulation, and it represents the PSD using either a sectional model or the method of moments (MOM). Four closure approaches for the MOM are implemented allowing up to eight moments: monodispersed, an assumed-shape lognormal distribution, the quadrature method of moments, and the method of moments with interpolative closure. SootLib provides an interface for inclusion in other combustion packages including CFD or reacting flow solvers. The range of models allows comparisons and sensitivity studies, and the modularity facilitates extension to other soot models.

97 MATHEMATICS AND COMPUTING↗

Changes in Annual Extremes of Daily Temperature and Precipitation in CMIP6 Models

This study presents an analysis of daily temperature and precipitation extremes with return periods ranging from 2 to 50 years in phase 6 of the Coupled Model Intercomparison Project (CMIP6) multimodel ensemble of simulations. Judged by similarity with reanalyses, the new-generation models simulate the present-day temperature and precipitation extremes reasonably well. In line with previous CMIP simulations, the new simulations continue to project a large-scale picture of more frequent and more intense hot temperature extremes and precipitation extremes and vanishing cold extremes under continued global warming. Changes in temperature extremes outpace changes in global annual mean surface air temperature (GSAT) over most landmasses, while changes in precipitation extremes follow changes in GSAT globally at roughly the Clausius–Clapeyron rate of ~7% °C –1 . Changes in temperature and precipitation extremes normalized with respect to GSAT do not depend strongly on the choice of forcing scenario or model climate sensitivity, and do not vary strongly over time, but with notable regional variations. Over the majority of land regions, the projected intensity increases and relative frequency increases tend to be larger for more extreme hot temperature and precipitation events than for weaker events. To obtain robust estimates of these changes at local scales, large initial-condition ensemble simulations are needed. Appropriate spatial pooling of data from neighboring grid cells within individual simulations can, to some extent, reduce the needed ensemble size.

54 ENVIRONMENTAL SCIENCES↗

Sensitivity Study of Multiscale and Phenomenological Elasto-Viscoplastic Grade 91 Material Models for Component-Scale Response

Many advanced nuclear reactor concepts currently being developed are targeting higher operating temperatures relative to the current fleet of light water nuclear reactors, for efficiency gains and other operational considerations. The design of high temperature structural components with reliable long-term operational performance will depend on material models that accurately capture the inelastic deformation mechanisms active in these environments. In this work, we perform a detailed parameter sensitivity analysis of two unified elasto-viscoplastic Grade 91 material models capable of capturing long term high temperature creep deformation. The first model is a phenomelogical material model from the Nuclear Engineering Material Library (NEML) developed at Argonne National Lab. The NEML model parameters and their uncertainty were fit to a range of Grade 91 experimental data using Bayesian Markov Chain Monte Carlo analysis. The second model is a LAROMance data-driven surrogate material model developed at Los Alamos National Lab. The LAROMance model is fit to a large database of responses produced by a mechanistic crystal plasticity based polycrystal model. Parameters for the LAROMance surrogate material model reflect the pedigree of the Grade 91 microstructure. Both material models have been integrated into the Grizzly code, based on the open-source MOOSE multiphysics simulation framework, to simulate both the progression of aging mechanisms and the effects of that aging on nuclear power plant structures. Grizzly is used analyze a three-dimensional Grade 91 piping system to compare the long-term inelastic response predicted by these two fundamentally different models and assess the sensitivity of the material model input parameters on this quantity of interest.

42 ENGINEERING↗

Direct Numerical Simulation of Flow Over a Wall-Mounted Cube with the Nek5000 Spectral Element Code: DNS at Re h = 3900

The direct numerical simulation (DNS) of the canonical wall-mounted unit cube subjected to two distinct incident velocity profiles is performed at a Reynolds number where the bulk flow characteristics are known to become relatively Reynolds number insensitive. The aim of this work is to highlight the sensitivity of such bluff-body flows to mean shear and to provide a representative set of data for such flow scenarios where common turbulence modeling techniques often fail. Simple boundary conditions and a small domain are selected to allow for cost-effective and easy comparisons for model development purposes. In addition to mean velocity profiles, select turbulence statistics are presented in detail. Further, the basic efficacy of eddy viscosity models is evaluated and found to be adequate only for the shear stress components for the bluff-body flows examined here. Other failure mechanisms for RANS are proposed.

42 ENGINEERING↗

Understanding the Effect of Electrochemical Properties and Microstructure on the Microgalvanic Corrosion of Mg Alloys via Phase-Field Simulations

In this work, we apply a phase-field model to gain insights into the corrosion behavior of Mg alloys. Specifically, we study the effect of electrochemical properties of the materials and their environment and the spatial distribution of second phases in a magnesium alloy. To this end, we perform sensitivity analyses in which we separately vary the exchange current density and corrosion potential of the second phase, as well as the electrolyte conductivity. We describe the effects of these parameters on the corrosion current and the resulting corrosion-front morphology. We also confirm that the ratio between the Wagner length, calculated for the anodic phase, and the initial width of the anodic domain is a good predictor of the morphological characteristic of the corroding surface. In addition, we examine the effect of the microstructure on the corrosion behavior in both 2D and 3D systems by varying the shape, size, and distribution of the second-phase regions. Our findings provide insights into the influence of the two-phase microstructure on the corrosion behavior in a magnesium alloy.

Electrochemistry↗

Implementation of Distributed Memory Computing in MOSAIC to Enable Large 3D Simulations of Irradiated Concrete

The concrete biological shield (CBS) of light-water reactors protects workers and the surrounding environment by absorbing neutron and gamma irradiation emitted from the reactor core. The radiation dose increases with the CBS’s operational time and, in the long term, becomes significant enough to raise the question of irradiation effects on concrete—and particularly on the structural integrity of the CBS. Irradiation-induced damage has been identified as one of the main degradation mechanisms in the CBS. Neutron radiation causes the swelling of aggregate-forming minerals at different rates and amplitudes depending on the mineral’s nature. Silicate-bearing minerals such as quartz are particularly sensitive to neutron radiation and experience up to 17.8% volumetric expansion. Aggregates comprise several minerals with different orientations and are, therefore, subject to cracking as a result of mismatch strains. Additionally, the swelling of aggregates creates significant stresses in the surrounding cement paste matrix, which also results in crack formation. In parallel with the collection of characterization and irradiation test data, development of modeling and simulation tools for irradiated concrete is ongoing with the support of the US Department of Energy Office of Nuclear Energy’s Light Water Reactor Sustainability (LWRS) program. This effort resulted in the development and application of the fast-Fourier transform (FFT)–based code Microstructure-Oriented Scientific Analysis of Irradiated Concrete (MOSAIC) at Oak Ridge National Laboratory.

61 RADIATION PROTECTION AND DOSIMETRY↗

Modeling the influence of the solid electrolyte interphase on the sand’s time and dendrite formation on lithium metal electrodes

Lithium metal is a sought after battery material for its high energy density due to the low electrochemical potential and density. However, lithium metal is also highly reactive, which results in a strong propensity for dendrite formation. The Sand’s time has previously been used to predict the time of dendrite initiation on metals that do not form a solid-electrolyte interphase (SEI), but it has been shown that the Sand’s time is not accurate for lithium electrodes when using transport parameters associated with the electrolyte. Thus, we built a numerical model to simulate lithium ion transport through a growing SEI to predict the Sand’s time. The numerical model is shown to be more accurate than previous analytical solutions, especially for low current densities. We then analyze the sensitivity of the Sand’s time to different SEI properties and the chemical potential gradients present in the SEI, driving lithium transport. The results showed that high lithium concentration has a greater impact at high current density, while fast diffusivity is more important at low current density. Lastly, we modeled the influence of surface roughness on the plating evolution and chemical potential gradients when an SEI is present in comparison to the electrolyte. As a result, we demonstrate that the SEI plays a critical role in lithium electrode stability, and that improved characterization techniques are needed to better understand transport through the SEI and increase lithium metal utilization in energy storage devices.

Chemistry↗

Scan strategies in EBM-printed IN718 and the physics of bulk 3D microstructure development

Three-dimensional (3D) characterization provides opportunities for understanding processing-structure relationships in additively manufactured (AM) materials. Bulk samples of Inconel 718 were fabricated via electron beam melting (EBM) in order to study microstructural development as a function of energy input and beam scan strategy. TriBeam tomography of bulk Inconel 718 microstructures built under steady-state growth conditions reveals the sensitivity of microstructure formation and evolution to machine process parameters. Here, samples manufactured using a narrow range of energy input per unit build area result in varied grain morphologies and crystallographic textures. Using TRUCHAS, a thermal simulation software, the thermal history of bulk scan strategies was predicted, and combined with a calibrated microstructure-processing map to accurately predict bulk grain morphologies. The solidification parameters and the 3D measured nucleation density are used to predict the transition between columnar and equiaxed grain morphologies, providing a process map to guide AM parameter choices to locally control as-printed microstructure. A two-dimensional metric for characterizing bulk grain morphology was also found to agree well with predictions from the process map calibrated by 3D data. Combined with 3D tomography and thermal modelling, the physics of structure development were understood at a new level of detail with respect to the competing processes of grain nucleation and epitaxial growth.

36 MATERIALS SCIENCE↗

Assessment of the associated particle technique with high-resolution gamma-ray spectroscopy for in-field identification of chemical warfare agents and explosives

In this work, high-resolution prompt γ-ray neutron activation analysis (PGNAA) is performed using the associated particle (AP) technique with a deuterium-tritium neutron generator and high-purity germanium detector. Although the time resolution is inferior compared to similar systems employing fast scintillation γ-ray detectors, the strong background suppression combined with the high γ-ray energy resolution provides an important boost in sensitivity to certain key elements, especially relevant to field measurements of complex chemicals encased within thick layers of metal, such as in the case of recovered chemical warfare (CW) munitions. Results for various CW and explosive simulants contained within mock munitions are presented and compared with results obtained from traditional PGNAA measurements without the aid of the AP technique. Significant improvements in identification and discrimination between certain chemicals are achieved with the high energy resolution AP technique.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Coupled hydro-thermal flow and radionuclide transport driven by spatial variation of heat-generating radioactive wastes in shale formations

Deep geologic disposal of multiple nuclear waste packages with various heat sources can induce nonuniform hydro-thermal behaviors in the near-field of the repository, consequently influencing the long-term radionuclide transport in the far-field once waste form breach initiates. Here, this study looks into three cases with variation in the spatial order of six groups of heat sources (10th, 50th, 75th, 90th, 95th, and 99th percentiles of heat outputs generated from 1,981 as-loaded dual-purpose canisters in the field site) in a shale-hosted repository with respect to the uni-directional groundwater flow (from west to east): (1) cooler waste packages from west to east, (2) hotter waste packages from west to east, and (3) hottest waste packages in the middle of the repository. Our field-scale PFLOTRAN simulation represents heat-driven multiphysics coupled mechanisms, including multiphase flow, heat transfer, and chemical/radioactive transport, and also, calculates the onset of waste form breach based on temperature-dependent canister vitality. The results from this sensitivity study will quantify the short- (less than 1 × 10 3 years) and long-term (up to 1 × 10 6 years) impacts of sporadic heat pulses from waste package on the spatio-temporal perturbation in hydro-thermal flow quantities and the rate of radionuclide transport in both near- and far-field of the repository system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Jet Drift in Heavy Ion Collisions

We introduce a sub-eikonal anisotropic contribution to jetbroadening, “jet drift”, that couples to the flow of the medium, showing that this effect results in a deflection of hard partons, and thus jets, in the direction of the medium flow. Next, we study this effect in a full-fledged hybrid transport simulation of √s = 5.02 TeV PbPb collisions at the LHC, tracking trajectories of hard partons with perturbative energy loss and drift. We show that sub-eikonal anisotropic effects, including flow-mediated jet drift, are sensitive to properties of the medium that traditional eikonal isotropic effects are insensitive to, demonstrating that including these effects leads to modifications to jet and hard particle observables that survive averaging over events. We show that jet drift leads to an enhancement of the elliptic flow (v2) of hard particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Deficiencies in compression and yield in x-ray-driven implosions

This paper analyzes x-ray–driven implosions that are designed to be less sensitive to 2-D and 3-D effects in hohlraum and capsule physics. Key performance metrics including the burn-averaged ion temperature, hot-spot areal density, and fusion yield are found to agree with simulations where the design adiabat (internal pressure) is multiplied by a factor of 1.4. Furthermore, these results motivate the development of a simple model for interpreting experimental data, which is then used to quantify how improvements in compression could help achieve ignition.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Multiphase magnetism in Yb 2 Ti 2 O 7

We use neutron scattering to show that ferromagnetism and antiferromagnetism coexist in the low T state of the pyrochlore quantum magnet Yb 2 Ti 2 O 7 . While magnetic Bragg peaks evidence long-range static ferromagnetic order, inelastic scattering shows that short-range correlated antiferromagnetism is also present. Small-angle neutron scattering provides direct evidence for mesoscale magnetic structure that we associate with metastable antiferromagnetism. Classical Monte Carlo simulations based on exchange interactions inferred from ⟨ 111 ⟩ -oriented high-field spin wave measurements confirm that antiferromagnetism is metastable within the otherwise ferromagnetic ground state. The apparent lack of coherent spin wave excitations and strong sensitivity to quenched disorder characterizing Yb 2 Ti 2 O 7 is a consequence of this multiphase magnetism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Active learning of a crystal plasticity flow rule from discrete dislocation dynamics simulations

Continuum-scale material deformation models, such as crystal plasticity (CP), can significantly enhance their predictive accuracy by incorporating input from lower-scale (i.e. mesoscale) models. The procedure to generate and extract the relevant information is however typically complex and ad hoc, involving decision and intervention by domain experts, leading to long development times. In this study, we develop a principled approach for calibration of continuum-scale models using lower scale information by representing a CP flow rule as a Gaussian process model. This representation allows for efficient parameter space exploration, guided by the uncertainty embedded in the model through a process known as Bayesian optimization (BO). We demonstrate a semi-autonomous BO loop which instantiates discrete dislocation dynamics simulations whose initial conditions are automatically chosen to optimize the uncertainty of a model CP flow rule. Our self-guided computational pipeline efficiently generated a dataset and corresponding model whose error, uncertainty, and physical feature sensitivities were validated with comparison to an independent dataset four times larger, demonstrating a valuable and efficient active learning implementation readily transferable to similar material systems.

36 MATERIALS SCIENCE↗