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DOE OSTI2026

Ferroelectric Fractals: Switching Mechanism of Wurtzite AlN

The advent of wurtzite ferroelectrics is enabling new ferroelectric devices for computer memory that have the potential to bypass the von Neumann bottleneck due to their robust polarization and silicon compatibility. However, the atomistic switching mechanism of wurtzites is still undetermined due to the limitations of density functional theory simulation size and experimental temporal and spatial resolution. Thus, physics-informed materials engineering to reduce coercive field and breakdown in these devices has been limited. In this work, the atomistic mechanism of domain wall migration and domain growth in aluminum nitride-based wurtzites is uncovered using molecular dynamics and Monte Carlo simulations. We reveal the anomalous switching mechanism of fast 1D single columns of atoms propagating from a slow-moving 2D fractallike domain wall. We find that the critical nucleus is a single aluminum ion that breaks its bond with one nitrogen and bonds to another nitrogen; this creates a cascade that flips atoms directly only in the same column, due to the extreme locality (sharpness) of the domain walls in wurtzites. We further show how the fractallike shape of the domain wall in the 2D plane breaks assumptions in the Kolmogorov, Avrami, and Ishibashi (KAI) model and leads to the anomalously fast switching in wurtzite structured ferroelectrics.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Comparison of simulated cloud cover with satellite obsrvations over the Western United States

Satellite imagery datasets and regional climate model results are intercompared for evaluation of model accuracy in the simulation of cloud cover. Both monthly average individual simulation times are analyzed. To provide a consistent comparison, satellite data are first mapped into the model's geographic projection, grid domain, and resolution. It is found that September 1988 monthly average cloud fraction results from the modeled simulations correspond to observations, in both spatial pattern and magnitude, with bias less than +/- 20% cloud fraction over the entire inland West. Agreement in the pattern of cloud fraction also is evident for monthly average cloud fraction in July, but there is no negative bias of 10%-30% cloud fraction in the model diagnosis of cloud cover. Correlations between the spatial distributions of model-derived and observed cloud fractions are found to exceed 0.80 for certain geographic regions of the West, and these correlations are largest over mountainous areas during summer. Case studies of a series of daily cloud cover demonstrate the ability of the model to simulate the effects of frontal passage on cloud distribution. The ability of the RegCM1 to simulate daily cloud fraction and diurnal cloud evolution is somewhat weak for the summer convective season. It is anticipated that a more recent version of the regional climate model may improve the simulation of summer season cloud cover, through changes in cloud parameterization and improvements in model resolution.

Wetzel, Melanie A.↗

NASA NTRS2013

Visible-Infrared Hyperspectral Image Projector

The VisIR HIP generates spatially-spectrally complex scenes. The generated scenes simulate real-world targets viewed by various remote sensing instruments. The VisIR HIP consists of two subsystems: a spectral engine and a spatial engine. The spectral engine generates spectrally complex uniform illumination that spans the wavelength range between 380 nm and 1,600 nm. The spatial engine generates two-dimensional gray-scale scenes. When combined, the two engines are capable of producing two-dimensional scenes with a unique spectrum at each pixel. The VisIR HIP can be used to calibrate any spectrally sensitive remote-sensing instrument. Tests were conducted on the Wide-field Imaging Interferometer Testbed at NASA s Goddard Space Flight Center. The device is a variation of the calibrated hyperspectral image projector developed by the National Institute of Standards and Technology in Gaithersburg, MD. It uses Gooch & Housego Visible and Infrared OL490 Agile Light Sources to generate arbitrary spectra. The two light sources are coupled to a digital light processing (DLP(TradeMark)) digital mirror device (DMD) that serves as the spatial engine. Scenes are displayed on the DMD synchronously with desired spectrum. Scene/spectrum combinations are displayed in rapid succession, over time intervals that are short compared to the integration time of the system under test.

Bolcar, Matthew↗

NASA NTRSDate not supplied

Regional and Model-Specific Response Types in A Global Gridded Crop Model Ensemble

Crop models are often employed to project crop yields under changing conditions such as global warming and associated management change for adaptation. Multi-model ensembles are promoted to enhance the robustness of projections, but questions remain on what causes often large differences between projections of individual models. Global Gridded Crop Models (GGCMs) are especially exposed to this question when applied for assessing climate change impacts, adaptation, environmental impacts of agricultural production, because their results are used in downstream analyses, such as in integrated assessment or economic modeling for projecting future land-use change. Even though global gridded crop models are often based on detailed field-scale models or have implemented similar modeling principles in other ecosystem models, global-scale models are subject to substantial uncertainties from both model structure and parametrization as well as from calibration and input data quality. AgMIP’s Global Gridded Crop Model Intercomparison (GGCMI) has thus set out to intercompare GGCMs in order to evaluate model performance, describe model uncertainties, identify inconsistencies within the ensemble and underlying reasons, and to ultimately improve models and modeling capacities. In phase 2 of the GGCMI activities, 12 modeling groups followed a modeling protocol that asked for up to 1404 31-year global simulations at 0.5 arc-degree spatial resolution to assess models’ sensitivities to changes in carbon dioxide (C; 4 different levels) temperature (T; 7 different offset levels), water supply (W; 9 levels), and nitrogen (N; 3 levels), the so-called CTWN experiment (Franke et al. 2020; http://dx.doi.org/10.5194/gmd-13-2315-2020). We here present analyses of model response types using impact response surfaces along the C, T, W, and N dimensions, respectively and collectively. Doing so, we can understand differences in simulated responses per driver rather than aggregated changes in yields. We find that models’ sensitivities to the individual driver dimensions are substantially different and often more different across models than across regions. A cluster analysis finds regional and model-specific patterns. There is some agreement across models with respect to the spatial patterns of response types but strong differences in the distribution of response type clusters across models suggests that models need to undergo further scrutiny. We suggest establishing standards in model process evaluation not only against historical dynamics but also against dedicated experiments across the CTWN dimensions.

crop models↗

NASA NTRS1995

A Comparison between the TOPEX/POSEIDON Data and a Global Ocean General Circulation Model during 1992-1993

The TOPEX/POSEIDON altimetric sea level observation during 1992-1993 was used to validate the simulation made by a global ocean general circulation model (OGCM) forced by the daily wind stress and heat flux derived from the National Meteorological Center operational analysis. The OGCM is a version of the modular ocean model with a horizontal resolution of 2 deg longitude and 1 deg latitude and 22 levels in the vertical. The model simulation is compared to the observation at spatial scales of the order of 500 km and larger. Only the temporal variations are examined. The variability is composed primarily of the annual cycle and intraseasonal fluctuations (periods shorter than 100 days). The basic features of the annual cycle are simulated well by the model. Major discrepancies are found in the eastern tropical Pacific, as well as the eastern North Pacific and most of the interior of the North Atlantic. The culprit is suspected to be the inadequate heat forcing and mixing parameterizations of the model. Significant intraseasonal variability is found in the central North Pacific and the Southern Ocean. The simulation is highly correlated with the observation at periods from 20 to 100 days. The spatial scales are larger than 1000 km in many places. These variabilities are apparently the barotropic response of the ocean to wind forcing. The results of the study provide a basis for future assimilation of the data into the OGCM for improved description of the large-scale ocean variabilities.

Chao, Yi↗

NASA NTRS1993

A fast recursive algorithm for molecular dynamics simulation

The present recursive algorithm for solving molecular systems' dynamical equations of motion employs internal variable models that reduce such simulations' computation time by an order of magnitude, relative to Cartesian models. Extensive use is made of spatial operator methods recently developed for analysis and simulation of the dynamics of multibody systems. A factor-of-450 speedup over the conventional O(N-cubed) algorithm is demonstrated for the case of a polypeptide molecule with 400 residues.

Jain, A.↗

NASA NTRS1997

An Investigation of High-Order Shock-Capturing Methods for Computational Aeroacoustics

Topics covered include: Low-dispersion scheme for nonlinear acoustic waves in nonuniform flow; Computation of acoustic scattering by a low-dispersion scheme; Algorithmic extension of low-dispersion scheme and modeling effects for acoustic wave simulation; The accuracy of shock capturing in two spatial dimensions; Using high-order methods on lower-order geometries; and Computational considerations for the simulation of discontinuous flows.

Casper, Jay↗

NASA NTRS2017

Global Gridded Crop Model Evaluation: Benchmarking, Skills, Deficiencies and Implications.

Crop models are increasingly used to simulate crop yields at the global scale, but so far there is no general framework on how to assess model performance. Here we evaluate the simulation results of 14 global gridded crop modeling groups that have contributed historic crop yield simulations for maize, wheat, rice and soybean to the Global Gridded Crop Model Intercomparison (GGCMI) of the Agricultural Model Intercomparison and Improvement Project (AgMIP). Simulation results are compared to reference data at global, national and grid cell scales and we evaluate model performance with respect to time series correlation, spatial correlation and mean bias. We find that global gridded crop models (GGCMs) show mixed skill in reproducing time series correlations or spatial patterns at the different spatial scales. Generally, maize, wheat and soybean simulations of many GGCMs are capable of reproducing larger parts of observed temporal variability (time series correlation coefficients (r) of up to 0.888 for maize, 0.673 for wheat and 0.643 for soybean at the global scale) but rice yield variability cannot be well reproduced by most models. Yield variability can be well reproduced for most major producing countries by many GGCMs and for all countries by at least some. A comparison with gridded yield data and a statistical analysis of the effects of weather variability on yield variability shows that the ensemble of GGCMs can explain more of the yield variability than an ensemble of regression models for maize and soybean, but not for wheat and rice. We identify future research needs in global gridded crop modeling and for all individual crop modeling groups. In the absence of a purely observation-based benchmark for model evaluation, we propose that the best performing crop model per crop and region establishes the benchmark for all others, and modelers are encouraged to investigate how crop model performance can be increased. We make our evaluation system accessible to all crop modelers so that other modeling groups can also test their model performance against the reference data and the GGCMI benchmark.

wheat↗

NASA NTRS1985

Simulating Pressure Effects of High-Flow Volumes

Dynamic test stresses realized without high-volume pumps. Assembled in Sections in gas-flow passage, contoured mandrel restricts flow rate to valve convenient for testing and spatially varies pressure on passage walls to simulate operating-pressure profile. Realistic test pressures thereby achieved without extremely high flow volumes.

Kaufman, M.↗

NASA NTRS1993

Direct simulation of compressible wall-bounded turbulence

When analyzing many turbulent flows, the effects of compressibility can be neglected. Even some relatively high-speed flows, such as boundary layers generated by a supersonic aircraft, produce turbulent statistics that are similar to those found for the incompressible case. There are other situations, however, in which the non-zero divergence of the turbulence leads to behavior that is fundamentally different from that found at constant density. Examples include flows created by internal combustion engines, hypersonic flight, and supersonic combustion. It is with instances such as these that this project is concerned. In particular, we are interested in the effects of compressibility on turbulence near a smooth solid constant temperature surface; our primary objective is an increased physical understanding that can be used to improve turbulence models of wall-bounded compressible flows. With this in mind, we have begun a direct numerical simulation (DNS) study of turbulence in a plane channel. Because all of the relevant spatial and temporal scales are to be resolved, the simulations require no subgrid scale parameterization. The DNS code developed by Buell to study compressible plane Couette flow was modified to solve the compressible Navier-Stokes equations in the plane channel. The channel was chosen over the Couette flow for two reasons: (1) to avoid using the very large streamwise domains needed to adequately capture the large Couette vortical structures; and (2) to make use of previous experience by considering the compressible version of a well established case and isolate finite Mach number effects by comparing to the incompressible channel.

Coleman, Gary N.↗

NASA NTRS2001

Vorticity Transport and Wave Emission in the Protoplanetary Nebula

Higher order numerical algorithms (4th order in time, 3rd order in space) are applied to the Euler/Energy equations and are used to examine vorticity transport and wave motion in a non-self gravitating, initially isentropic Keplerian disk. In this talk we will examine the response of the nebula to an isolated vortex with a circulation about equal to the rotation rate of Jupiter. The vortex is located on the 4 AU circle and the nebula is simulated from 1 to 24 AU. We show that the vortex emits pressure-supported density and Rossby-type wave packets before it decays within a few orbits. The acoustic density waves evolve into weak (non entropy preserving) shock waves that propagate over the entire disk. The Rossby waves remain in the vicinity of the initial vortex disturbance, but are rapidly damped. Temporal frequencies and spatial wavenumbers are derived using the simulation data and compared with analytical dispersion relations from the linearized Euler/Energy equations.

Davis, S. S.↗

NASA NTRS2010

Jovian Plasma Torus Interaction with Europa: 3D Hybrid Kinetic Simulation. First results

The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa-moon-magnetosphere system with respect to variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo orbiter mission, and for planning flyby and orbital measurements, (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy etal.,2007;Shematovichetal.,2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyro radius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions).Non-thermal distributions of upstream plasma will be addressed in future work. Photoionization,electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider two models for background plasma:(a) with O(++) ions; (b) with O(++) and S(++) ions. The majority of O2 atmosphere is thermal with an extended cold population (Cassidyetal.,2007). A few first simulations already include an induced magnetic dipole; however, several important effects of induced magnetic fields arising from oceanic shell conductivity will be addressed in later work.

Lipatov, A. S.↗

NASA NTRS1992

The compositional structure and the effects of exothermicity in an unpremixed planar jet flame

Results are presented of direct numerical simulations (DNS) of a randomly perturbed compressible, spatially developing planar jet under the influence of a finite rate Arrhenius chemical reaction of the type F + O yields Product + Heat. The objectives of the simulations are to assess the compositional structure of the flame and to determine the influence of reaction exothermicity by means of statistical sampling of the data generated by DNS. It is shown that even with this idealized kinetics model, the simulated results exhibit features in accordance with experimental data. These results indicate that the Damkoehler number is an important parameter in determining the statistical composition of the reacting field, and that the results are insensitive to the mechanism by which this parameter is varied. It is demonstrated that as the intensity of mixing is increased and the effect of finite rate chemistry is more pronounced, the magnitudes of the ensemble mean and rms of the product mass fraction decrease, and those of the reactants mass fraction increase. Also, at higher mixing rates the joint probability density functions of the reactants' mass fractions shift towards higher values within the composition domain indicating a lower reactedness. These trends are consistent with those observed experimentally and are very useful in portraying the statistical structure of non-equilibrium diffusion flames. The DNS generated data are also utilized to examine the applicability of the 'laminar diffusion flamelet model' in predicting the rate of the reactant conversion with finite rate chemistry. This examination indicates that the bounds of the product formation scale reasonably well with those obtained by the flamelet model. However, in the range of the relatively low values of the Damkoehler numbers considered, the scatter of the results is substantially more than that to be completely determined by the closure.

Steinberger, C. J.↗

NASA NTRS2016

Contributions of the ARM Program to Radiative Transfer Modeling for Climate and Weather Applications

Accurate climate and weather simulations must account for all relevant physical processes and their complex interactions. Each of these atmospheric, ocean, and land processes must be considered on an appropriate spatial and temporal scale, which leads these simulations to require a substantial computational burden. One especially critical physical process is the flow of solar and thermal radiant energy through the atmosphere, which controls planetary heating and cooling and drives the large-scale dynamics that moves energy from the tropics toward the poles. Radiation calculations are therefore essential for climate and weather simulations, but are themselves quite complex even without considering the effects of variable and inhomogeneous clouds. Clear-sky radiative transfer calculations have to account for thousands of absorption lines due to water vapor, carbon dioxide, and other gases, which are irregularly distributed across the spectrum and have shapes dependent on pressure and temperature. The line-by-line (LBL) codes that treat these details have a far greater computational cost than can be afforded by global models. Therefore, the crucial requirement for accurate radiation calculations in climate and weather prediction models must be satisfied by fast solar and thermal radiation parameterizations with a high level of accuracy that has been demonstrated through extensive comparisons with LBL codes. See attachment for continuation.

climatology↗

NASA NTRS2013

Jovian Plasmas Torus Interaction with Europa. Plasma Wake Structure and Effect of Inductive Magnetic Field: 3D Hybrid Kinetic Simulation

The hybrid kinetic model supports comprehensive simulation of the interaction between different spatial and energetic elements of the Europa moon-magnetosphere system with respect to a variable upstream magnetic field and flux or density distributions of plasma and energetic ions, electrons, and neutral atoms. This capability is critical for improving the interpretation of the existing Europa flyby measurements from the Galileo Orbiter mission, and for planning flyby and orbital measurements (including the surface and atmospheric compositions) for future missions. The simulations are based on recent models of the atmosphere of Europa (Cassidy et al., 2007; Shematovich et al., 2005). In contrast to previous approaches with MHD simulations, the hybrid model allows us to fully take into account the finite gyroradius effect and electron pressure, and to correctly estimate the ion velocity distribution and the fluxes along the magnetic field (assuming an initial Maxwellian velocity distribution for upstream background ions). Photoionization, electron-impact ionization, charge exchange and collisions between the ions and neutrals are also included in our model. We consider the models with Oþ þ and Sþ þ background plasma, and various betas for background ions and electrons, and pickup electrons. The majority of O2 atmosphere is thermal with an extended non-thermal population (Cassidy et al., 2007). In this paper, we discuss two tasks: (1) the plasma wake structure dependence on the parameters of the upstream plasma and Europa's atmosphere (model I, cases (a) and (b) with a homogeneous Jovian magnetosphere field, an inductive magnetic dipole and high oceanic shell conductivity); and (2) estimation of the possible effect of an induced magnetic field arising from oceanic shell conductivity. This effect was estimated based on the difference between the observed and modeled magnetic fields (model II, case (c) with an inhomogeneous Jovian magnetosphere field, an inductive magnetic dipole and low oceanic shell conductivity).

Jovian magnetosphere↗

DOE OSTI2025

A review of high order strong stability preserving two-derivative explicit, implicit, and IMEX methods

High order strong stability preserving time discretizations ensure the nonlinear non-inner-product strong stability properties of spatial discretizations suited for the stable simulation of hyperbolic PDEs in a wide variety of application areas including fluid dynamics, magnetohydrodynamics, semiconductor devices, electromagnetics, and astrophysics. Over the past decade multiderivative time-stepping have been increasingly used for the time-evolution hyperbolic PDEs, so that the strong stability properties of these methods have become important. In this work we review sufficient conditions for a two-derivative multistage method to preserve the strong stability properties of spatial discretizations in a forward Euler and different conditions on the second derivative. In particular we present the strong stability preserving theory for explicit and implicit two-derivative Runge–Kutta schemes, including a special condition on the second derivative under which these implicit methods may be unconditionally strong stability preserving. This special condition is natural for the stiff component of wide range of plasma physics problems, and can be useful in the context of strong stability preserving implicit-explicit multi-derivative Runge–Kutta schemes, where the time-step restriction is then independent of the stiff term. Lastly, we present the strong stability preserving theory for implicit-explicit multi-derivative general linear methods, and some novel second and third order methods where the time-step restriction is independent of the stiff term.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Effect of K + Force Fields on Ionic Conductivity and Charge Dynamics of KOH in Ethylene Glycol

Predicting ionic conductivity is crucial for developing efficient electrolytes for energy storage and conversion and other electrochemical applications. An accurate estimate of ionic conductivity requires understanding complex ion–ion and ion–solvent interactions governing the charge transport at the molecular level. Molecular simulations can provide key insights into the spatial and temporal behavior of electrolyte constituents. However, such insights depend on the ability of force fields to describe the underlying phenomena. In this work, molecular dynamics simulations were leveraged to delineate the impact of force field parameters on ionic conductivity predictions of potassium hydroxide (KOH) in ethylene glycol (EG). Four different force fields were used to represent the K + ion. Diffusion-based Nernst–Einstein and correlation-based Einstein approaches were implemented to estimate the ionic conductivity, and the predicted values were compared with experimental measurements. The physical aspects, including ion-aggregation, charge distribution, cluster correlation, and cluster dynamics, were also examined. A force field was identified that provides reasonably accurate Einstein conductivity values and a physically coherent representation of the electrolyte at the molecular level.

25 ENERGY STORAGE↗

NASA NTRS1993

The compositional structure and the effects of exothermicity in a nonpremixed planar jet flame

Results are presented of direct numerical simulation (DNS) of a randomly perturbed compressible, spatially developing two-dimensional planar jet under the influence of a finite rate chemical reaction of the type F + O yields product. The objectives of the simulations are to assess the compositional structure of the flame and to determine the influence of reaction exothermicity by means of statistical sampling of the DNS generated data. It is shown that even with this idealized kinetics model the simulated results exhibit features in accord with experimental data. These results indicate that the Damkohler number is an important parameter in determining the statistical composition of the reacting field and that the results are not very sensitive to the mechanism by which this parameter is varied. It is demonstrated that as the intensity of mixing is increased and the effect of finite rate chemistry is more pronounced, the magnitudes of the ensemble mean and variance of the product mass fraction decrease and those of the reactants' mass fraction increase. Also, at higher mixing rates the joint probability density functions of the reactants' mass fractions shift towards higher values within the composition domain, indicating a lower reactedness.

Steinberger, C. J.↗