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At least 289 records · Page 16

An adaptive, data-driven multiscale approach for dense granular flows

The accuracy of coarse-grained continuum models of dense granular flows is limited by the lack of high-fidelity closure models for granular rheology. One approach to addressing this issue, referred to as the hierarchical multiscale method, is to use a high-fidelity fine-grained model to compute the closure terms needed by the coarse-grained model. The difficulty with this approach is that the overall model can become computationally intractable due to the high computational cost of the high-fidelity model. In this work, we describe a multiscale modeling approach for dense granular flows that utilizes neural networks trained using high-fidelity discrete element method (DEM) simulations to approximate the constitutive granular rheology for a continuum incompressible flow model. Our approach leverages an ensemble of neural networks to estimate predictive uncertainty that allows us to determine whether the rheology at a given point is accurately represented by the neural network model. Additional DEM simulations are only performed when needed, minimizing the number of additional DEM simulations required when updating the rheology. This adaptive coupling significantly reduces the overall computational cost of the approach while controlling the error. In addition, the neural networks are customized to learn regularized rheological behavior to ensure well-posedness of the continuum solution. We first validate the approach using two-dimensional steady-state and decelerating inclined flows. We then demonstrate the efficiency of our approach by modeling three-dimensional sub-aerial granular column collapse for varying initial column aspect ratios, where our multiscale method compares well with the computationally expensive computational fluid dynamics (CFD)-DEM simulation.

Dense granular flows↗

Inverse Thermodynamics: Designing Interactions for Targeted Phase Behavior

The traditional goal of inverse self-assembly is to design interactions that drive particles toward a desired target structure. However, achieving successful self-assembly also requires tuning the thermodynamic conditions under which the structure is stable. In this work, we extend the inverse design paradigm to explicitly address this challenge by developing a framework for inverse thermodynamics, i.e., the design of interaction potentials that realize specific thermodynamic behavior. As a step in this direction, using patchy particle mixtures as a model system, we demonstrate how precise control over both bonding topology and bond energetics enables the programming of targeted phase behavior. In particular, we establish design principles for azeotropic demixing and show how to create mixtures that exhibit azeotropy at any prescribed composition. Our predictions are validated through Gibbs-ensemble simulations [Panagiotopoulos, Mol. Phys. 1987, 61, 813−826]. These results highlight the necessity of coupling structural design with thermodynamic engineering, and provide a blueprint for controlling complex phase behavior in multicomponent systems.

Azeotropes↗

Advancing Organized Convection Representation in the Unified Model: Implementing and Enhancing Multiscale Coherent Structure Parameterization

To address the effect of stratiform latent heating on meso- to large-scale circulations, an enhanced implementation of the Multiscale Coherent Structure Parameterization (MCSP) is developed for the Met Office Unified Model. MCSP represents the top-heavy stratiform latent heating from under-resolved organized convection in general circulation models. We couple the MCSP with a mass-flux convection scheme (CoMorph-A) to improve storm lifecycle continuity. The improved MCSP trigger is specifically designed for mixed-phase deep convective cloud, combined with a background vertical wind shear, both known to be crucial for stratiform development. We also test a cloud top temperature dependent convective-stratiform heating partitioning, in contrast to the earlier fixed partitioning. Assessments from ensemble weather forecasts and decadal simulations demonstrate that MCSP directly reduces cloud deepening and precipitation areas by moderating mesoscale circulations. Indirectly, it amends tropical precipitation biases, notably correcting dry and wet biases over India and the Indian Ocean, respectively. Remarkably, the scheme outperforms a climate model ensemble by improving seasonal precipitation cycle predictions in these regions. The scheme also improves Madden-Julian Oscillation (MJO) spectra, achieving better alignment with observational and reanalysis data by intensifying the simulated MJO over the Indian Ocean during phases 4 to 5. However, the scheme increases precipitation overestimation over the Western Pacific. Shifting from fixed to temperature-dependent convective-stratiform partitioning reduces the Pacific precipitation overestimation and further improves the seasonal cycle in India. Spatially correlated biases highlight the necessity for advances beyond deterministic approaches to align MCSP with environmental conditions.

54 ENVIRONMENTAL SCIENCES↗

Phase transitions in Schloegl's second model for autocatalysis on a Bethe lattice

Schloegl's second model (also known as the quadratic contact process) on a lattice involves spontaneous particle annihilation at rate p and autocatalytic particle creation at empty sites with n ≥ 2 occupied neighbors. The particle creation rate for exactly n occupied neighbors is selected here as n(n - 1)/[z(z - 1)] for lattice coordination number z. We analyze this model on a Bethe lattice. Precise behavior for stochastic models on regular periodic infinite lattices is usually surmised from kinetic Monte Carlo simulation on a finite lattice with periodic boundary conditions. However, the persistence of boundary effects for a Bethe lattice complicates this process, e.g., by inducing spatially heterogenous states. This motivates the exploration of various boundary conditions and unconventional simulation ensembles on the Bethe lattice to predict behavior for infinite size. Here, we focus on z = 3, and predict a discontinuous transition to the vacuum state on the infinite lattice when p exceeds a threshold value of around 0.053.

97 MATHEMATICS AND COMPUTING↗

Parallel Dislocation Simulator

ParaDiS, or Parallel Dislocation Simulator, is a simulation tool that performs direct numerical simulation of dislocation ensembles, the carriers of plasticity, to predict the strength in crystalline materials from the fundamental physics of defect motion, evolution, and interaction. The code has been successfully deployed on high performance computing architectures and used to study the origins of strength and strain hardening for cubic crystals, the strength of micro-pillars, and irradiated materials at LLNL. The ParaDiS code has been successfully deployed on more than one hundred thousand CPU's with over ten million active degrees of freedom.

Bulatov, Vasily↗

Assessment of ESM Readiness Level for Exascale HPC

Advancement of Earth System Models (ESMs) is becoming increasingly challenging due to a confluence of factors including increasing model complexity – to more fully represent the earth system, increasing spatial resolution - to achieve higher accuracy by resolving fine-scale dynamical to physical, biological, and chemical processes and their interaction, increasing ensemble size - to more accurately represent predictive uncertainty, and increased computing requirements – to enable more accurate and timely weather predictions and climate projections for societal benefit. The belief by many that computing will take care of itself is no longer valid given the disruptive changes in HPC that are driving up the cost of computing, increasing the difficulty of using emerging HPC effectively, and exposing limits in parallelism, portability and scalability of the ESM applications themselves.

54 ENVIRONMENTAL SCIENCES↗

Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation

Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.

09 BIOMASS FUELS↗

Quasiparticle-ensemble theory for a normal Fermi liquid.

A quasiparticle ensemble ( Q ensemble) is constructed in which the number of quasiparticles with momentum k in the ensemble is conserved. The thermodynamic properties of this ensemble are related to those of the grand canonical ensemble. By comparison with explicit microscopic predictions of the theory, it is shown that this formulation is necessary if the third law of thermodynamics is to be satisfied, and that in this case, the Landau theory of a Fermi liquid follows as a natural consequence.

Quantum mechanics↗

Determination of longitudinal aerodynamic derivatives using flight data from an icing research aircraft

A flight test was performed with the NASA Lewis Research Center's DH-6 icing research aircraft. The purpose was to employ a flight test procedure and data analysis method, to determine the accuracy with which the effects of ice on aircraft stability and control could be measured. For simplicity, flight testing was restricted to the short period longitudinal mode. Two flights were flown in a clean (baseline) configuration, and two flights were flown with simulated horizontal tail ice. Forty-five repeat doublet maneuvers were performed in each of four test configurations, at a given trim speed, to determine the ensemble variation of the estimated stability and control derivatives. Additional maneuvers were also performed in each configuration, to determine the variation in the longitudinal derivative estimates over a wide range of trim speeds. Stability and control derivatives were estimated by a Modified Stepwise Regression (MSR) technique. A measure of the confidence in the derivative estimates was obtained by comparing the standard error for the ensemble of repeat maneuvers, to the average of the estimated standard errors predicted by the MSR program. A multiplicative relationship was determined between the ensemble standard error, and the averaged program standard errors. In addition, a 95 percent confidence interval analysis was performed for the elevator effectiveness estimates, C sub m sub delta e. This analysis identified the speed range where changes in C sub m sub delta e could be attributed to icing effects. The magnitude of icing effects on the derivative estimates were strongly dependent on flight speed and aircraft wing flap configuration. With wing flaps up, the estimated derivatives were degraded most at lower speeds corresponding to that configuration. With wing flaps extended to 10 degrees, the estimated derivatives were degraded most at the higher corresponding speeds. The effects of icing on the changes in longitudinal stability and control derivatives were adequately determined by the flight test procedure and the MSR analysis method discussed herein.

Ranaudo, R. J.↗

Determination of longitudinal aerodynamic derivatives using flight data from an icing research aircraft

A flight test was performed with the NASA Lewis Research Center's DH-6 icing research aircraft. The purpose was to employ a flight test procedure and data analysis method, to determine the accuracy with which the effects of ice on aircraft stability and control could be measured. For simplicity, flight testing was restricted to the short period longitudinal mode. Two flights were flown in a clean (baseline) configuration, and two flights were flown with simulated horizontal tail ice. Forty-five repeat doublet maneuvers were performed in each of four test configurations, at a given trim speed, to determine the ensemble variation of the estimated stability and control derivatives. Additional maneuvers were also performed in each configuration, to determine the variation in the longitudinal derivative estimates over a wide range of trim speeds. Stability and control derivatives were estimated by a Modified Stepwise Regression (MSR) technique. A measure of the confidence in the derivative estimates was obtained by comparing the standard error for the ensemble of repeat maneuvers, to the average of the estimated standard errors predicted by the MSR program. A multiplicative relationship was determined between the ensemble standard error, and the averaged program standard errors. In addition, a 95 percent confidence interval analysis was performed for the elevator effectiveness estimates, C sub m sub delta e. This analysis identified the speed range where changes in C sub m sub delta e could be attributed to icing effects. The magnitude of icing effects on the derivative estimates were strongly dependent on flight speed and aircraft wing flap configuration. With wing flaps up, the estimated derivatives were degraded most at lower speeds corresponding to that configuration. With wing flaps extended to 10 degrees, the estimated derivatives were degraded most at the higher corresponding speeds. The effects of icing on the changes in longitudinal stability and control derivat

Ranaudo, R. J.↗

A Practical Philosophy of Complex Climate Modelling

We give an overview of the practice of developing and using complex climate models, as seen from experiences in a major climate modelling center and through participation in the Coupled Model Intercomparison Project (CMIP).We discuss the construction and calibration of models; their evaluation, especially through use of out-of-sample tests; and their exploitation in multi-model ensembles to identify biases and make predictions. We stress that adequacy or utility of climate models is best assessed via their skill against more naive predictions. The framework we use for making inferences about reality using simulations is naturally Bayesian (in an informal sense), and has many points of contact with more familiar examples of scientific epistemology. While the use of complex simulations in science is a development that changes much in how science is done in practice, we argue that the concepts being applied fit very much into traditional practices of the scientific method, albeit those more often associated with laboratory work.

complex simulation↗

The Effects of Uncertainty in Initial CME Input Parameters on Deflection, Rotation, Bz, and Arrival Time Predictions

Understanding the effects of coronal mass ejections (CMEs) requires knowing if and when they will impact and their properties upon impact. Of particular importance is the strength of a CME's southward magnetic field component (Bz ). Kay et al. (2013, https://doi:10.1088/0004-637X/775/1/5, 2015, https://doi:10.1088/948 0004-637X/805/2/168) have shown that the simplified analytic model Forecasting a CME's Altered Trajectory (ForeCAT) can reproduce the deflection and rotation of CMEs. Kay, Gopalswamy, Reinard, and Opher (2017, https://doi.org/10.3847/1538-4357/835/2/117) introduced ForeCAT In situ Data Observer, which uses ForeCAT results to simulate magnetic field profiles. ForeCAT In situ Data Observer reproduces the in situ observations on roughly hourly time scales, suggesting that these models could be extremely useful for predictions of Bz . However, as with all models, both models are sensitive to their input parameters, which may not be precisely known for predictions. We explore this sensitivity using ensembles having small changes in the initial latitude, longitude, and orientation of the erupting CME. We explore the effects of different background magnetic field models and find that the changes in deflection and rotation resulting from the uncertainty in the initial parameters tend to exceed the changes from dierent magnetic backgrounds. The range in the in situ proles tends to scale with the range in the deflection and rotation. We also consider a simple arrival time model using ForeCAT results and nd an average absolute error of only 3 hr. We show that an uncertainty in the CME position of 8.1 ± 6.9 leads to variations of 6 hr in the arrival time. This measure depends strongly on the location of impact within the CME with the arrival time changing less for impacts near the nose.

Kay, Christina D.↗

Comparison of Wind-Tunnel and Flight Unsteady Pressure Environments for the Ares I-X Flight Test Vehicle

Wind-tunnel testing of highly-instrumented rigid models is the current standard for the estimation of unsteady environments acting on a launch vehicle during ascent. However, uncertainties are present in how well these constant condition wind-tunnel data model the unsteady environments for a full-scale launch vehicle during accelerating flight. The Ares I-X wind-tunnel and flight tests provided rich data sets for comparative analysis that have been used to develop answers to the question of tunnel-to-flight validity and uncertainty. In this paper, additional comparisons are presented for the unsteady pressure data acquired during wind-tunnel and flight testing to describe current methods that are used to evaluate preflight predictions. Utilizing these methods to generate ensembles of flight-comparable realizations from wind-tunnel data is shown to yield fluctuating magnitudes and spectra that compare well with flight data for the Ares I-X flight test vehicle throughout the transonic flight regime.

buffet↗

A Novel Machine Learning Method for Surface PM2.5 Estimations from Geostationary Satellites

Particulate matter (PM) with a diameter of less or equal to 2.5 μm, known as PM , affects human health as it penetrates the respiratory system. The Environmental Protection Agency (EPA) measures the atmospheric concentration of PM using air quality monitors stationed throughout the Continental United States (CONUS). Such measurements are points on a spatial domain and therefore, might not be representative of the air quality at nearby areas considering that the composition of the atmosphere is highly variable from place to place. Satellite based AOD permits a spatially uniform means of estimating PM and new geostationary satellites provide high temporal and spatial resolution estimation of AOD. However, the concentration of PM is non-linearly dependent on other atmospheric parameters that include relative humidity, temperature, and height of the planetary boundary layer. This information may be estimated at similar spatial and temporal resolutions as AOD from numerical modeling such as from the National Oceanic and Atmospheric Administration’s (NOAA) High Resolution Rapid Refresh (HRRR) model which resolves near real-time atmospheric conditions over the CONUS. The estimation of PM concentration is a multi-parametric problem that considers the effect of temporal dependencies among the different parameters. Deep learning approaches are appropriate for such complex estimation problems as they intrinsically capture relations among multiple non-linear parameters. This study compares deep-learning methods to traditional regression analysis to demonstrate the capabilities of these methods in predicting PM2.5 concentrations. Additionally, a novel ensemble learning approach is employed to identify scientific processes that could further improve the estimation of PM concentration. Utilizing Long Short-Term Memory (LSTM) neural networks, which are suitable for multivariate time series estimation problems as they are capable of learning long-term dependencies, individual models are created for each EPA station and trained on the aforementioned dataset collocated over each station. Individual station models are merged if the model's performance is improved by reducing the root mean squared error (RMSE) metric. This ensemble training method ultimately reduces the RMSE value. Evaluation of these results provide insights into physical processes and related observable parameters that may contribute to PM concentrations. Identified parameters evaluated to be statistically different between the merged and unmerged models are expected to improve overall performance. These new parameters are then utilized for reevaluation of the deep learning methods with an extreme gradient boosting model with an RMSE of 5.5 providing the best results.

George Priftis↗

Comparison of Wind-Tunnel and Flight Unsteady Pressure Environments for the Ares I-X Flight Test Vehicle

Wind-tunnel testing of highly-instrumented rigid models is the current standard for the estimation of unsteady environments acting on a launch vehicle during ascent. However, uncertainties are present in how well these constant condition wind-tunnel data model the unsteady environments for a full-scale launch vehicle during accelerating flight. The Ares I-X wind-tunnel and flight tests provided rich data sets for comparative analysis that have been used to develop answers to the question of tunnel-to-flight validity and uncertainty. In this paper, additional comparisons are presented for the unsteady pressure data acquired during wind-tunnel and flight testing to describe current methods that are used to evaluate preflight predictions. Utilizing these methods to generate ensembles of flight-comparable realizations from wind-tunnel data is shown to yield fluctuating magnitudes and spectra that compare well with flight data for the Ares I-X flight test vehicle throughout the transonic flight regime.

buffet↗

Landslide Hazard is Projected to Increase Across High Mountain Asia

High Mountain Asia has long been known as a hotspot for landslide risk, and studies have suggested that landslide hazard is likely to increase in this region over the coming decades. Extreme precipitation may become more frequent, with a nonlinear response relative to increasing global temperatures. However, these changes are geographically varied. This article maps probable changes to landslide hazard, as shown by a landslide hazard indicator (LHI) derived from downscaled precipitation and temperature. In order to capture the nonlinear response of slopes to extreme precipitation, a simple machine-learning model was trained on a database of landslides across High Mountain Asia to develop a regional LHI. This model was applied to statistically downscaled data from the 30 members of the Seamless System for Prediction and Earth System Research large ensembles to produce a range of possible outcomes under the Shared Socioeconomic Pathways 2-4.5 and 5-8.5. The LHI reveals that landslide hazard will increase in most parts of High Mountain Asia. Absolute increases will be highest in already hazardous areas such as the Central Himalaya, but relative change is greatest on the Tibetan Plateau. Even in regions where landslide hazard declines by year 2100, it will increase prior to the mid-century mark. However, the seasonal cycle of landslide occurrence will not change greatly across High Mountain Asia. Although substantial uncertainty remains in these projections, the overall direction of change seems reliable. These findings highlight the importance of continued analysis to inform disaster risk reduction strategies for stakeholders across High Mountain Asia.

Thomas A Stanley↗

Convection-Permitting Ensembles of an Isolated Mountain Thunderstorm during RELAMPAGO/CACTI

Abstract The north–south-oriented Sierras de Córdoba (SDC) ridge in central Argentina is noted for initiating thunderstorms that may grow into intense mesoscale convective systems (MCSs). It also initiates more isolated, shorter-lived cells under weaker synoptic forcing. These cells are less impactful than MCSs but may be difficult to predict in convective-scale numerical weather prediction (NWP) due to their strong sensitivities to subgrid and partially resolved processes. To study the mechanisms and predictability of such cells, convection-permitting ensemble simulations were conducted of an isolated, diurnally forced SDC thunderstorm during Cloud, Aerosol, and Complex Terrain Interactions (CACTI)/Remote Sensing of Electrification, Lightning, and Mesoscale/Microscale Processes with Adaptive Ground Observations (RELAMPAGO). The rich observational data facilitated detailed ensemble verification, where dry biases in the surface energy balance and soil moisture were identified. These biases promoted rapid removal of convective inhibition and an early onset of precipitating cells over the SDC that were shallower and weaker than the observed cell. Correction, and then overcorrection, of the soil moisture bias in two successive ensembles was required to rectify the surface energy balance and improve the representation of the SDC cell. Nevertheless, substantial ensemble variability in convective precipitation was found, with some members producing more widespread convection than observed and others producing no deep convection at all. This variability was largely explained by a combination of thermodynamic and dynamic mechanisms, dominated by a positive sensitivity of convective precipitation to preconvective moist instability over the ridge. Secondary sensitivities were found to low-level upward mass flux and midlevel cross-barrier winds, the latter of which caused gravity waves with elevated downdrafts that tended to suppress incipient clouds.

Lopez, Andres [Department of Atmospheric and Ocean↗

Dynamic Data-Driven Multiscale Modeling for Predicting Microstructure and Mechanical Properties of 316L Stainless Steel

We have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗