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DOE OSTI2024

Peridynamic Models for Random Media Found by Coarse Graining

Using coarse graining, the upscaled mechanical properties of a solid with small scale heterogeneities are derived. The method maps internal forces at the small scale onto peridynamic bond forces in the coarse grained mesh. These upscaled bond forces are used to calibrate a peridynamic material model with position-dependent parameters. These parameters incorporate mesoscale variations in the statistics of the small scale system. The upscaled peridynamic model can have a much coarser discretization than the original small scale model, allowing larger scale simulations to be performed efficiently. The convergence properties of the method are investigated for representative random microstructures. In conclusion, a bond breakage criterion for the upscaled peridynamic material model is also demonstrated.

36 MATERIALS SCIENCE↗

NASA NTRS2009

Configuring the HYSPLIT Model for National Weather Service Forecast Office and Spaceflight Meteorology Group Applications

For expedience in delivering dispersion guidance in the diversity of operational situations, National Weather Service Melbourne (MLB) and Spaceflight Meteorology Group (SMG) are becoming increasingly reliant on the PC-based version of the HYSPLIT model run through a graphical user interface (GUI). While the GUI offers unique advantages when compared to traditional methods, it is difficult for forecasters to run and manage in an operational environment. To alleviate the difficulty in providing scheduled real-time trajectory and concentration guidance, the Applied Meteorology Unit (AMU) configured a Linux version of the Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) (HYSPLIT) model that ingests the National Centers for Environmental Prediction (NCEP) guidance, such as the North American Mesoscale (NAM) and the Rapid Update Cycle (RUC) models. The AMU configured the HYSPLIT system to automatically download the NCEP model products, convert the meteorological grids into HYSPLIT binary format, run the model from several pre-selected latitude/longitude sites, and post-process the data to create output graphics. In addition, the AMU configured several software programs to convert local Weather Research and Forecast (WRF) model output into HYSPLIT format.

Dreher, Joseph G.↗

DOE OSTI2021

Microstructure based modeling of friction stir welded joint of dissimilar metals using crystal plasticity

We report the friction stir welding (FSW) process shows promising results in joining dissimilar metals which are otherwise almost impossible to join using traditional welding techniques. Being a new technique, the deformation and the failure mechanism of the joints made by the FSW process needs to be investigated. In this work, a joint between AZ31 Mg alloy and DP590 steel is modeled using phenomenological crystal plasticity formulation on the mesoscale in the form of a representative volume element (RVE). The interface of the two materials is modeled using a cohesive zone model. A parametric study has been performed to understand the effect of grain size and interface fracture toughness as well as strength on the mechanical performance of the joint. It was found that the grain size of AZ31 Mg alloy, as well as DP590 steel, has little effect on the overall joint performance. On the other hand, interface fracture toughness and strength have a significant impact on the mechanical properties of the joint

36 MATERIALS SCIENCE↗

NASA NTRS2001

Microphysics, Radiation and Surface Processes in the Goddard Cumulus Ensemble (GCE) Model

The response of cloud systems to their environment is an important link in a chain of processes responsible for monsoons, frontal depression, El Nino Southern Oscillation (ENSO) episodes and other climate variations (e.g., 30-60 day intra-seasonal oscillations). Numerical models of cloud properties provide essential insights into the interactions of clouds with each other, with their surroundings, and with land and ocean surfaces. Significant advances are currently being made in the modeling of rainfall and rain-related cloud processes, ranging in scales from the very small up to the simulation of an extensive population of raining cumulus clouds in a tropical- or midlatitude-storm environment. The Goddard Cumulus Ensemble (GCE) model is a multi-dimensional nonhydrostatic dynamic/microphysical cloud resolving model. It has been used to simulate many different mesoscale convective systems that occurred in various geographic locations. In this paper, recent GCE model improvements (microphysics, radiation and surface processes) will be described as well as their impact on the development of precipitation events from various geographic locations. The performance of these new physical processes will be examined by comparing the model results with observations. In addition, the explicit interactive processes between cloud, radiation and surface processes will be discussed.

Tao, Wei-Kuo↗

NASA NTRS1990

Continuous assimilation of simulated Geosat altimetric sea level into an eddy-resolving numerical ocean model. I - Sea level differences. II - Referenced sea level differences

The optimal interpolation method of Lorenc (1981) was used to conduct continuous assimilation of altimetric sea level differences from the simulated Geosat exact repeat mission (ERM) into a three-layer quasi-geostrophic eddy-resolving numerical ocean box model that simulates the statistics of mesoscale eddy activity in the western North Pacific. Assimilation was conducted continuously as the Geosat tracks appeared in simulated real time/space, with each track repeating every 17 days, but occurring at different times and locations within the 17-day period, as would have occurred in a realistic nowcast situation. This interpolation method was also used to conduct the assimilation of referenced altimetric sea level differences into the same model, performing the referencing of altimetric sea sevel differences by using the simulated sea level. The results of this dynamical interpolation procedure are compared with those of a statistical (i.e., optimum) interpolation procedure.

White, Warren B.↗

DOE OSTI2021

Perspective—Mass Conservation in Models for Electrodeposition/Stripping in Lithium Metal Batteries

25 ENERGY STORAGE↗

DOE OSTI2022

BattPhase—A Convergent, Non-Oscillatory, Efficient Algorithm and Code for Predicting Shape Changes in Lithium Metal Batteries Using Phase-Field Models: Part I. Secondary Current Distribution

Electrochemical models at different scales and varying levels of complexity have been used in the literature to study the evolution of the anode surface in lithium metal batteries. This includes continuum, mesoscale (phase-field approaches), and multiscale models. Thermodynamics-based equations have been used to study phase changes in lithium batteries using phase-field approaches. However, grid convergence studies and the effect of additional parameters needed to simulate these models are not well-documented in the literature. In this paper, using a motivating example of a moving boundary model in one- and two-dimensions, we show how one can formulate phase-field models, implement algorithms for the same and analyze the results. An open-access code with no restrictions is provided as well. This article concludes with some thoughts on the computational efficiency of phase-field models for simulating dendritic growth.

25 ENERGY STORAGE↗

DOE OSTI2021

Full Vorticity Budget of the Arabian Sea from a 0.1° Ocean Model: Sverdrup Dynamics, Rossby Waves, and Nonlinear Eddy Effects

Abstract The Arabian Sea, influenced by the Indian monsoon, has many unique features, including its basin-scale seasonally reversing surface circulation and the Great Whirl, a seasonal anticyclonic system appearing during the southwest monsoon close to the western boundary. To establish a comprehensive dynamical picture of the Arabian Sea, we utilize numerical model output and design a full vorticity budget that includes a fully decomposed nonlinear term. The ocean general circulation model has 0.1° resolution and is mesoscale eddy-resolving in the region. In the western boundary current system, we highlight the role of nonlinear eddies in the life cycle of the Great Whirl. The nonlinear eddy term is of leading-order importance in this feature’s vorticity balance. Specifically, it contributes to the Great Whirl’s persistence in boreal fall after the weakening of the southwesterly winds. In the open ocean, Sverdrup dynamics and annual Rossby waves are found to dominate the vorticity balance; the latter is considered as a key factor in the formation of the Great Whirl and the seasonal reversal of the western boundary current. In addition, we discuss different forms of vertically integrated vorticity equations in the model and argue that the bottom pressure torque term can be interpreted analogously as friction in the western boundary and vortex stretching in the open ocean.

58 GEOSCIENCES↗

DOE OSTI2022

Learning two-phase microstructure evolution using neural operators and autoencoder architectures

Abstract Phase-field modeling is an effective but computationally expensive method for capturing the mesoscale morphological and microstructure evolution in materials. Hence, fast and generalizable surrogate models are needed to alleviate the cost of computationally taxing processes such as in optimization and design of materials. The intrinsic discontinuous nature of the physical phenomena incurred by the presence of sharp phase boundaries makes the training of the surrogate model cumbersome. We develop a framework that integrates a convolutional autoencoder architecture with a deep neural operator (DeepONet) to learn the dynamic evolution of a two-phase mixture and accelerate time-to-solution in predicting the microstructure evolution. We utilize the convolutional autoencoder to provide a compact representation of the microstructure data in a low-dimensional latent space. After DeepONet is trained in the latent space, it can be used to replace the high-fidelity phase-field numerical solver in interpolation tasks or to accelerate the numerical solver in extrapolation tasks.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Mesoscale simulations of the November 25-26 and December 5-6 cirrus cases using the RAMS model

The Regional Atmospheric Modeling System (RAMS), developed at Colorado State University, was used during the First ISCCP (International Satellite Cloud Climatology Project) Regional Experiment (FIRE) 2 (13 Nov. through 6 Dec. 1991) to provide real time forecasts of cirrus clouds. Forecasts were run once a day, initializing with the 0000 UTC dataset provided by NOAA (Forecast Systems Laboratory (FSL) Mesoscale Analysis and Prediction System (MAPS)). In order to obtain better agreement with observations, a second set of simulations were done for the FIRE 2 cases that occurred on 25-26 Nov. and 5-6 Dec. In this set of simulations, a more complex radiation scheme was used, the Chen/Cotton radiation scheme, along with the nucleation of ice occurring at ice supersaturations as opposed to nucleation occurring at water supersaturations that was done in the actual forecast version. The runs using these more complex schemes took longer wall clock time (7-9 hours for the actual forecasts as compared to 12-14 hrs for the runs using the more complex schemes) however, the final results of the simulations were definitely improved upon. Comparisons between these two sets of simulations are given. Now underway are simulations of these cases using a closed analytical solution for the auto-conversion of ice from a pristine ice class (sizes less than about 50 microns in effective diameter) to a snow class (effective diameters on the order of several hundred microns). This solution is employed along with a new scheme for the nucleation of ice crystals due to Meyers et al and Demott et al. The scheme is derived assuming complete gamma distributions for both the pristine and snow classes. The time rate of change of the number concentration and mass mixing-ratio of each distribution is found by calculating either the flux of crystals that grow beyond a certain critical diameter by vapor deposition in an ice supersaturated regime or by calculating the flux of crystals that evaporate to sizes below that same critical effective diameter.

Harrington, J. L.↗

NASA NTRSDate not supplied

Machine Learning Global Simulation of Nonlocal Gravity Wave Propagation

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs).Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the “single-column approximation” which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

Aman Gupta↗

NASA NTRS2003

Sensitivity of Precipitation Processes to Microphysics and Resolution in a Cloud Resolving Model

The Goddard Cumulus Ensemble (GCE) model examines the impact of various microphysical schemes, and vertical and horizontal resolution in the development, intensity and rainfall associated with mesoscale convective systems, idealized hurricanes and an ensemble of clouds. The model variables include horizontal and vertical velocities, potential temperature, perturbation pressure, turbulent kinetic energy, and mixing rations of all water phases (vapor, liquid and ice). The major characteristics of the GCE model are the explicit representation of warm rain and ice microphysical processes, and their complex interactions with solar and infrared radiative transfer processes and with surface processes. For idealized hurricanes, an axisymmetric version of the GCE model was developed and used to simulate the tropical cyclogenesis process using both a Rankin vortex and saturated air within a specified radius as initial conditions. For mesoscale convective systems, the 3-D version of the GCE model was use to simulate squall lines that developed in the western Pacific, South China Sea, eastern Atlantic, South America and central U.S. FOr the cloud ensemble, the GCE model was integrated for several days in order to have a good sampling of cloud statistics. In this paper, the sensitivities of hurricane intensity to various microphysical processes and model grid resolutio will be examined. This will be mainly achieved by performing sensitivity tests using various horizontal (from 1-to 5-km) and vertical resolutions (from 20- to 200-m in the lower troposphere to 200- to 500m in the middle and upper troposphere). Sensitivity test using various microphysical schemes (warm rain only, and three ice with either graupel or hail) will also be performed. The thermodynamic and water budget associated with various types of precipitation systems will also be evaluated. The budgets will be calculated for different regions (i.e., convective and stratiform regions).

Tao, Wei-Kuo↗

NASA NTRS1993

Mesoscale disturbances in the tropical stratosphere excited by convection - Observations and effects on the stratospheric momentum budget

Aircraft temperature and pressure measurements as well as satellite imagery are used to establish the amplitudes and the space and time scale of potential temperature disturbances over convective systems. A conceptual model is proposed for the generation of mesoscale gravity waves by convection. The momentum forcing that a reasonable distribution of convection might exert on the tropical stratosphere through convectively excited mesoscale gravity waves of the observed amplitudes is estimated. Aircraft measurements show that presence of mesoscale disturbances in the lower stratospheric temperature, disturbances that appear to be associated with underlying convection. If the disturbances are convectively excited mesoscale gravity waves, their amplitude is sufficient that their breakdown in the upper stratosphere will exert a zonal force comparable to but probably smaller than the planetary-scale Kelvin waves.

Pfister, Leonhard↗

DOE OSTI2021

Resolved gravity waves in the tropical stratosphere: Impact of horizontal resolution and deep convection parametrization

Convectively generated gravity waves (CGGWs) are important for numerical weather prediction due to their effect on the quasi-biennial oscillation (QBO) in the stratosphere. Here, using global ECMWF IFS simulations at TCo7999 (or 1.25 km), TCo2559 (or 3.9 km) and TCo1279 (or 7.8 km) horizontal resolutions, sensitivity of resolved CGGWs to the horizontal resolution and to the explicit versus parametrized representation of deep convection is elucidated during the westerly shear phase of the QBO. Parametrized deep convection is found to inhibit CGGWs, resulting in a twofold reduction in CGGW forcing. When deep convection is explicitly resolved, the total CGGW forcing is almost unchanged across the horizontal resolutions. However, the contribution of long and mesoscale CGGWs (with horizontal wavelengths 100 km ≤ $λ_h$ < $1,900$ km) to the total CGGW forcing decreases and the contribution of smaller-scale CGGWs (with $λ_h$ < $100$ km) increases as the horizontal resolution increases. At the maximum CGGW forcing altitude, at TCo7999 resolution 43% of the total CGGW forcing is due to long and mesoscale waves, whereas at TCo2559 and TCo1279 resolutions their contribution is 70% and 90%, respectively. While CGGW forcing from long and mesoscale waves is similar at TCo7999 resolution with explicit deep convection and at TCo1279 resolution with parametrized deep convection, CGGW forcing from these waves is artificially enhanced at TCo1279 and TCo2559 resolutions with explicit deep convection. This is due to the explicit deep convection being too strong and having too much variance for 100 km ≤ $λ_h$ < $1,900$ km. Therefore, parametrizations of deep convection and CGGWs (to account for forcing from waves with $λ_h$ < $100$ km) are required even at TCo2559 resolution. Additionally, resolved CGGW forcing at TCo7999 resolution is examined for the easterly shear phase of the QBO; similar to the westerly shear phase, the smaller-scale waves contribute 55% to the total CGGW forcing at the maximum CGGW forcing altitude.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

The Impacts of Rotational Mixing on the Precipitation Simulated by a Convection Permitting Model

With increased availability of computational resources, regional and global scale convection-permitting model (CPM, Δx ~ 1–10 km) simulations are becoming more common. CPMs have improved accuracy in their representation of deep convection and mesoscale convective systems (MCSs) compared to coarser resolution models. However, CPMs still exhibit convective cloud and precipitation biases relative to observations, notably a lesser frequency of light precipitation rates and greater frequency of heavy precipitation rates. In this work we hypothesize that these CPM biases are related to under-resolved mixing between convective updrafts and their surrounding environment. To test this hypothesis, we introduce a parameterization to the Weather Research and Forecasting model (WRF) that adds a small angular rotation of the grid-scale flow about the axis perpendicular to the plane of convective drafts. This rotated flow is then allowed to alter advection of moisture and hydrometeors. The effects of such mixing on precipitation characteristics are evaluated in month-long 4-km grid spacing simulations over the Amazon. The enhanced mixing transports moisture and condensate from convective cores to other areas including downdrafts. This increases the frequency of low-precipitable water and light precipitation. It also decreases the frequency of intense precipitation from isolated deep convection and MCSs, increases cloud top temperatures, reduces radar echo-top heights, and increases overall precipitation by altering the relationship of precipitation with precipitable water, in better agreement with observations. The results suggest when optimized using multiple observations, such an approach may provide a path toward more accurate representation of convection and precipitation statistics in convection-permitting simulations.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1983

A nested-grid limited-area model for short term weather forecasting

The present investigation is concerned with a mesoscale atmospheric simulation system (MASS), incorporating the sigma-coordinate primitive equations. The present version of this model (MASS 3.0) has 14 vertical layers, with the upper boundary at 100 mb. There are 128 x 96 grid points in each layer. The earlier version of this model (MASS 2.0) has been described by Kaplan et al. (1982). The current investigation provides a summary of major revisions to that version and a description of the parameterization schemes which are presently included in the model. The planetary boundary layer (PBL) is considered, taking into account aspects of generalized similarity theory and free convection, the surface energy budget, the surface moisture budget, and prognostic equations for the depth h of the PBL. A cloud model is discussed, giving attention to stable precipitation, and cumulus convection.

Wong, V. C.↗

NASA NTRS1987

Mesoscale density variability in the mesosphere and thermosphere: Effects of vertical flow accelerations

A mechanistic one dimensional numerical (iteration) model was developed which can be used to simulate specific types of mesoscale atmospheric density (and pressure) variability in the mesosphere and the thermosphere, namely those due to waves and those due to vertical flow accelerations. The model was developed with the idea that it could be used as a supplement to the TGCMs (thermospheric general circulation models) since such models have a very limited ability to model phenomena on small spatial scales. The simplest case to consider was the integration upward through a time averaged, height independent, horizontally divergent flow field. Vertical winds were initialized at the lower boundary using the Ekman pumping theory over flat terrain. The results of the computations are summarized.

Revelle, D. O.↗

DOE OSTI2021

Core energies of dislocations in bcc metals

Accurate methods and an efficient workflow for computing and documenting dislocation core energies are developed and applied to 1 2 ( 111 ) and ( 100 ) dislocations in five body-centered cubic (bcc) metals W, Ta, V, Mo, and α -Fe represented by 13 model interatomic potentials. For each dislocation type, dislocation core energies are extracted for a large number of dislocation characters thoroughly sampling the entire 2-space of crystallographic line orientations of the bcc lattice. Of particular interest, core energies of the 1 2 ( 111 ) { 110 } dislocations are found to be distinctly asymmetric with respect to the sign of the character angle, whereas core energies of ( 100 ) { 110 } junction dislocations exhibit marked cusps for line orientations vicinal to the closed-packed ( 111 ) directions. Overall, our findings furnish substantial insights for developing accurate models of dislocation core energies employed in mesoscale dislocation dynamics simulations of crystal plasticity.

36 MATERIALS SCIENCE↗