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

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At least 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Convection Effects in Three-dimensional Dendritic Growth

A phase-field model is developed to simulate free dendritic growth coupled with fluid flow for a pure material in three dimensions. The preliminary results presented here illustrate the strong influence of convection on the three-dimensional (3D) dendrite growth morphology. The detailed knowledge of the flow and temperature fields in the melt around the dendrite from the simulations allows for a detailed understanding of the convection effects on dendritic growth.

Lu, Yili↗
NASA NTRS1961

Effects of Gyroscopic Cross Coupling Between Pitch and Yaw on the Handling Qualities of VTOL Aircraft

Gyroscopic cross coupling between pitch and yaw was simulated with a variable-stability helicopter while hovering in a yawing maneuver to ascertain the effect of cross coupling on handling qualities. Pilot ratings of the controllability of cross coupling were obtained for various combinations of longitudinal control power, angular velocity about the yaw axis, and simulated engine angular momentum. A theoretical investigation, supplemented by simulator data, was undertaken to determine the effect of longitudinal damping on the coupling controllability. Also, a comparison was made between flight and simulator data. The results indicated that for an aircraft with otherwise satisfactory longitudinal handling qualities, the level of cross coupling is satisfactory when less than 30 percent of the available longitudinal control will trim out the largest gyroscopic coupling moment which might be encountered. Increased longitudinal damping resulted in a significant increase in the controllability of pitch-yaw gyroscopic cross coupling.

Garren, John F., Jr.↗
NASA NTRS2012

Impact of Land Model Calibration on Coupled Land-Atmosphere Prediction

Land-atmosphere (L-A) interactions play a critical role in determining the diurnal evolution of both planetary boundary layer (PBL) and land surface heat and moisture budgets, as well as controlling feedbacks with clouds and precipitation that lead to the persistence of dry and wet regimes. Recent efforts to quantify the strength of L-A coupling in prediction models have produced diagnostics that integrate across both the land and PBL components of the system. In this study, we examine the impact of improved specification of land surface states, anomalies, and fluxes on coupled WRF forecasts during the summers of extreme dry and wet land surface conditions in the U.S. Southern Great Plains. The improved land initialization and surface flux parameterizations are obtained through calibration of the Noah land surface model using the new optimization and uncertainty estimation subsystem in NASA's Land Information System (LIS-OPT/UE). The impact of the calibration on the a) spinup of the land surface used as initial conditions, and b) the simulated heat and moisture states and fluxes of the coupled WRF simulations is then assessed. Changes in ambient weather and land-atmosphere coupling are evaluated along with measures of uncertainty propagation into the forecasts. In addition, the sensitivity of this approach to the period of calibration (dry, wet, average) is investigated. Results indicate that the offline calibration leads to systematic improvements in land-PBL fluxes and near-surface temperature and humidity, and in the process provide guidance on the questions of what, how, and when to calibrate land surface models for coupled model prediction.

Santanello, Joseph A., Jr.↗
DOE OSTI2024

Thermodynamic stability of a spin microemulsion in Rashba spin-orbit-coupled bosons

Recent finite-temperature numerical simulations have unveiled a quantum “spin” microemulsion analog, found by raising the temperature of a stripe supersolid phase in a Rashba spin-orbit coupled Bose gas. This microemulsion state is a highly correlated, isotropic normal fluid where atoms self-arrange based on their internal pseudospin into patterns that resemble bicontinuous microemulsions. This finding leaves several open questions regarding the broader accessibility of this phase in experiments. Here, we use equilibrium finite-temperature numerical simulations based on a coherent-state path integral representation to perform a computational investigation into the thermodynamic stability of the spin microemulsion state. Numerical simulations emphasize the requirement of a nearly, but not perfectly, isotropic spin-orbit coupling in order to achieve the microemulsion phase in cold-atom experiments. Moreover, the microemulsion state exists independent of miscibility of the pseudospin components and for a wide range of pseudospin population imbalance, suggesting a high degree of flexibility in choosing the atom and hyperfine states in an experimental realization. Lastly, we demonstrate this feasibility by mimicking a Rashba spin-orbit-coupled 87 Rb experiment in an isotropic harmonic trap, where we confirm the microemulsion's existence via its density profile and equilibrium quasimomentum distribution.

Complex Langevin dynamics↗
DOE OSTI2020

Identifying Characteristics of Wildfire Towers and Troughs

Wildfire behavior is dictated by the complex interaction of numerous physical phenomena including dynamic ambient and fire-induced winds, heat transfer, aerodynamic drag on the wind by the fuel and combustion. These phenomena create complex feedback effects between the fire and its surroundings. In this study, we aim to study the mechanisms by which buoyant flame dynamics along with vortical motions and instabilities control wildfire propagation. Specifically, this study employs a suite of simulations conducted with the physics-based coupled fire-atmosphere behavior model (FIRETEC). The simulations are initialized with a fire line and the fires are allowed to propagate on a grass bed, where the fuel heights and wind conditions are varied systematically. Flow variables are extracted to identify the characteristics of the alternating counter-rotational vortices, called towers and troughs, that drive convective heat transfer and fire spread. These vortices have previously been observed in wildfires and laboratory fires, and have also been observed to arise spontaneously in FIRETEC due to the fundamental physics incorporated in the model. However, these past observations have been qualitative in nature and no quantitative studies can be found in the literature which connected these coherent structures fundamental to fire behavior with the constitutive flow variables. To that end, a variety of state variables are examined in the context of these coherent structures under various wind profile and grass height conditions. Identification of various correlated signatures and fire-atmosphere feedbacks in simulations provides a hypothesis that can be tested in future observational or experimental efforts, potentially assisting experimental design, and can aid in the interpretation of data from in situ detectors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Reionization time of the Local Group and Local-Group-like halo pairs

ABSTRACT Patchy cosmic reionization resulted in the ionizing UV background asynchronous rise across the Universe. The latter might have left imprints visible in present-day observations. Several numerical simulation-based studies show correlations between the reionization time and overdensities and object masses today. To remove the mass from the study, as it may not be the sole important parameter, this paper focuses solely on the properties of paired haloes within the same mass range as the Milky Way. For this purpose, it uses CoDaII, a fully coupled radiation hydrodynamics reionization simulation of the local Universe. This simulation holds a halo pair representing the Local Group, in addition to other pairs, sharing similar mass, mass ratio, distance separation, and isolation criteria but in other environments, alongside isolated haloes within the same mass range. Investigations of the paired halo reionization histories reveal a wide diversity although always inside-out, given our reionization model. Within this model, haloes in a close pair tend to be reionized at the same time but being in a pair does not bring to an earlier time their mean reionization. The only significant trend is found between the total energy at z = 0 of the pairs and their mean reionization time: Pairs with the smallest total energy (bound) are reionized up to 50 Myr earlier than others (unbound). Above all, this study reveals the variety of reionization histories undergone by halo pairs similar to the Local Group, that of the Local Group being far from an average one. In our model, its reionization time is ∼625 Myr against 660 ± 4 Myr (z ∼ 8.25 against 7.87 ± 0.02) on average.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

Application of Rotor Disk Model in the Overflow CFD Code

To reduce the complexity and to reduce the cost of turnaround time of simulating unsteady flows of rotating blades with moving overset grids, amid-fidelity option is provided in the OVERFLOW computational fluid dynamics analysis to model rotors and propellers as infinitely thin disks. The effect of the flow through the disk is represented by the momentum source terms in the governing Navier-Stokes equations. The model is loosely coupled with the rotorcraft comprehensive analysis CAMRADII. A brief description of the coupling algorithm is provided. Simulations of a single rotor and multiple rotors are shown, including comparisons with measurements and with the full rotor where all blades are modeled, and unsteady simulation performed with moving grids for rotating geometry,

ARMD↗
NASA NTRS2018

Quantifying the Effect of Mixing on the Mean Age of Air in CCMVal-2 and CCMI-1 Models

The stratospheric age of air (AoA) is a useful measure of the overall capabilities of a general circulation model (GCM) to simulate stratospheric transport. Previous studies have reported a large spread in the simulation of AoA by GCMs and coupled chemistry-climate models (CCMs). Compared to observational estimates, simulated AoA is mostly too low. Here we attempt to untangle the processes that lead to the AoA differences between the models and between models and observations. AoA is influenced by both mean transport by the residual circulation and two-way mixing; we quantify the effects of these processes using data from the CCM inter-comparison projects CCMVal-2 (Chemistry-Climate Model Validation Activity 2) and CCMI-1 (Chemistry-Climate Model Initiative, phase 1). Transport along the residual circulation is measured by the residual circulation transit time (RCTT). We interpret the difference between AoA and RCTT as additional aging by mixing. Aging by mixing thus includes mixing on both the resolved and subgrid scale. We find that the spread in AoA between the models is primarily caused by differences in the effects of mixing and only to some extent by differences in residual circulation strength. These effects are quantified by the mixing efficiency, a measure of the relative increase in AoA by mixing. The mixing efficiency varies strongly between the models from 0.24 to 1.02. We show that the mixing efficiency is not only controlled by horizontal mixing, but by vertical mixing and vertical diffusion as well. Possible causes for the differences in the models' mixing efficiencies are discussed. Differences in subgrid-scale mixing (including differences in advection schemes and model resolutions) likely contribute to the differences in mixing efficiency. However, differences in the relative contribution of resolved versus parameterized wave forcing do not appear to be related to differences in mixing efficiency or AoA.

CCMI↗
DOE OSTI2026

Impact of solvent forces and broken symmetry on the assembly of designed proteins at a liquid-solid interface

The era of protein design has enabled the creation of hybrid protein-inorganic interfaces, leading to both surface-directed self-assembly of de novo protein architectures and protein-directed formation of inorganic materials. However, the resulting patterns of protein assembly are often unexpected, implying that essential interactions are not accounted for in current design platforms. Here, we use high-speed atomic force microscopy (AFM) analyzed through machine learning to follow the assembly of protein nanorods in aqueous electrolytes on two types of mica exhibiting disparate symmetry elements, which are imprinted on the overlying hydration structure. Using Monte Carlo simulations, we reproduce the observed phases and show that an observed smectic phase, previously thought to be unstable for non-interacting rods in two dimensions, emerges when crystal symmetry introduces a directional bias. The findings demonstrate the importance of incorporating solvent forces as modulated by the hydration structure inherent to interfacial systems when designing protein assemblies at liquid-crystal interfaces. Coupling physics-based simulations that can account for these factors to de novo protein design algorithms can lead to improved design platforms for bio-inspired, hybrid materials.

bioinspired materials↗
DOE OSTI2021

A Co-design Framework for Online Data Analysis and Reduction

Science applications preparing for the exascale era are increasingly exploring in situ computations comprising of simulation-analysis-reduction pipelines coupled in-memory. Efficient composition and execution of such complex pipelines for a target platform is a codesign process that evaluates the impact and tradeoffs of various application- and system-specific parameters. In this article, we describe a toolset for automating performance studies of composed HPC applications that perform online data reduction and analysis. We describe Cheetah, a new framework for composing parametric studies on coupled applications, and Savanna, a runtime engine for orchestrating and executing campaigns of codesign experiments. Furthermore, this toolset facilitates understanding the impact of various factors such as process placement, synchronicity of algorithms, and storage versus compute requirements for online analysis of large data. Ultimately, we aim to create a catalog of performance results that can help scientists understand tradeoffs when designing next-generation simulations that make use of online processing techniques. We illustrate the design of Cheetah and Savanna, and present application examples that use this framework to conduct codesign studies on small clusters as well as leadership class supercomputers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A numerical study of process complexity in permafrost dominated regions

Numerical modeling of permafrost dynamics requires adequate representation of atmospheric and surface processes, a reasonable parameter estimation strategy, and site-specific model development. The three main research objectives of the study are: (i) to propose a novel methodology that determines the required level of surface process complexity of permafrost models by conducting parameter sensitivity and calibration, (ii) to design and compare three numerical models of increasing surface process complexity, and (iii) to calibrate and validate the numerical models at the Yakou catchment on the Qinghai-Tibet Plateau as an exemplary study site. The calibration was carried out by coupling the Advanced Terrestrial Simulator (numerical model) and PEST (calibration tool). Simulation results showed that (i) A simple numerical model that considers only subsurface processes can simulate active layer development with the same accuracy as other more complex models that include surface processes. (ii) Peat and mineral soil layer permeability, Van Genuchten alpha, and porosity are highly sensitive. (iii) Liquid precipitation aids in increasing the rate of permafrost degradation. (iv) Deposition of snow insulated the subsurface during the thaw initiation period. We have developed and released an integrated code that couples the numerical software ATS to the calibration software PEST. The numerical model can be further used to determine the impacts of climate change on permafrost degradation.

Calibration↗
DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

Influence of Coupled Radiation and Ablation on the Aerothermodynamic Environment of Planetary Entry Vehicles

A review of recently published coupled radiation and ablation capabilities involving the simulation of hypersonic flowfields relevant to Earth, Mars, or Venus entry is presented. The three fundamental mechanisms of radiation coupling are identified as radiative cooling, precursor photochemistry, and ablation-radiation interaction. The impact of these mechanisms are shown to be significant for a 3 m radius sphere entering Earth at hypothetical Mars return conditions (approximately 15 km/s). To estimate the influence precursor absorption on the radiative flux for a wide range of conditions, a simplified approach is developed that requires only the non-precursor solution. Details of a developed coupled ablation approach, which is capable of treating both massively ablating flowfields in the sublimation regime and weakly ablating diffusion Climited oxidation cases, are presented. A review of the two primary uncoupled ablation approximations, identified as the blowing correction and film coefficient approximations, is made and their impact for Earth and Mars entries is shown to be significant for recession and convective heating predictions. Fully coupled ablation and radiation simulations are presented for the Mars return sphere throughout its entire trajectory. Applying to the Mars return sphere the Pioneer- Venus heritage carbon phenolic heatshield, which has properties available in the open literature, the differences between steady state ablation and coupling to a material response code are shown to be significant.

Johnston, Christopher O.↗
DOE OSTI2023

Leakage Reduces Device Coherence Demands for Pulse-Level Molecular Simulations

Quantum simulation on noisy intermediate-scale quantum devices is severely limited by short qubit coherence times. A variational pulse-shaping algorithm known as ctrl-VQE was recently proposed to address this issue by eliminating the need for parameterized quantum circuits, which lead to long state preparation times. Here, in this study, we find the fastest possible pulses that prepare target molecular wave functions for a given device Hamiltonian describing coupled transmon qubits using simulations. We find that the resulting time-optimal pulses develop a bang-bang form consistent with Pontryagin’s maximum principle. We further investigate how the minimal state preparation time is impacted by the number of energy levels active in the transmon simulations. We find that leakage outside the computational subspace (something that is usually considered problematic) speeds up the state preparation, further reducing device coherence-time demands. Our analysis reveals that this speedup is due to both an enlarged solution space of target wave functions and the appearance of additional channels connecting initial and target states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Electronic effects in radiation-induced collision cascades in nickel

The accurate treatment of electronic effects in multi-million-atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the fidelity of a recently developed two-temperature molecular dynamics model implementing an electron density-dependent coupling of electronic and atomic subsystems for cascade simulations in nickel. We show that the parameter-free model realistically captures the instantaneous energy losses during all stages of the highly nonequilibrium cascade process. Our simulations predict two distinct coupling regimes, corresponding to the rapid energy losses through electronic stopping in the early stages of the cascade and to the slow equilibration through the electron-phonon coupling mechanism in the later stages, without the use of separate models or coupling terms. The intermediate stage of the cascade dynamics displays a complex energy transfer between the subsystems, which cannot be interpreted by comparison to either electronic stopping or electron-phonon coupling theories. We therefore compare the predicted atomic mixing, which is sensitive to the energy losses during the intermediate cascade stage, with experimental ion beam mixing measurements. We find good agreement with the experiments, validating the coupling model for the intermediate stage of the cascade. Predictions of final defect numbers and cluster sizes are found in line with the results from conventional electronic stopping-based methods, while significantly reducing the theoretical uncertainty in the outcomes of conventional models stemming from arbitrary choices of thresholds for different coupling terms. Our results represent a notable improvement in cascade damage predictions in nickel, providing validation of the electron density-dependent coupling model for radiation damage simulations in general. The results lead us to propose an interpretation of the electronic energy losses in the intermediate regime of velocities, where we find an effectively nonlinear dissipation.

Crystal defects↗
NASA NTRS2006

Relative Contribution of Greenhouse Gases and Ozone Change to Temperature Trends in the Stratosphere: A Chemistry/Climate Model Study

Long-term changes in greenhouse gases, primarily carbon dioxide, are expected to lead to a warming of the troposphere and a cooling of the stratosphere. We examine the cooling of the stratosphere and compare the contributions greenhouse gases and ozone change for the decades between 1980 and 2000. We use 150 years of simulation done with our coupled chemistry/climate model (GEOS 4 GCM with GSFC CTM chemistry) to calculate temperatures and constituents fiom,1950 through 2100. The contributions of greenhouse gases and ozone to temperature change are separated by a time-series analysis using a linear trend term throughout the period to represent the effects of greenhouse gases and an equivalent effective stratospheric chlorine (EESC) term to represent the effects of ozone change. The temperature changes over the 150 years of the simulation are dominated by the changes in greenhouse gases. Over the relatively short period (approx. 20 years) of ozone decline between 1980 and 2000 changes in ozone are competitive with changes in greenhouse gases. The changes in temperature induced by the ozone change are comparable to, but smaller than, those of greenhouse gases in the upper stratosphere (1-3 hPa) at mid latitudes. The ozone term dominates the temperature change near both poles with a negative temperature change below about 3-5 hPa and a positive change above. At mid latitudes in the upper stratosphere and mesosphere (above about 1 hPa) and in the middle stratosphere (3 to 70 ma), the greenhouse has term dominates. From about 70 hPa down to the tropopause at mid latitudes, cooling due to ozone changes is the largest influence on temperature. Over the 150 years of the simulation, the change in greenhouse gases is the most important contributor to temperature change. Ozone caused a perturbation that is expected to reverse over the coming decades. We show a model simulation of the expected temperature change over the next two decades (2006-2026). The simulation shows a crossover between lower atmospheric heating and upper atmospheric cooling that is located at about 90 hPa in the tropics and 30-40 hPa in the polar regions. This results from the combination of continuing increases in greehouse gases and recovery from ozone depletion.

Stolarski, Richard S.↗
NASA NTRS2021

Mid-Pliocene Atlantic Meridional Overturning Circulation simulated in PlioMIP2

In the Pliocene Model Intercomparison Project Phase 2 (PlioMIP2), coupled climate models have been used to simulate an interglacial climate during the mid-Piacenzian warm period (mPWP; 3.264 to 3.025 Ma). Here, we compare the Atlantic Meridional Overturning Circulation (AMOC), poleward ocean heat transport and sea surface warming in the Atlantic simulated with these models. In PlioMIP2, all models simulate an intensified mid-Pliocene AMOC. However, there is no consistent response in the simulated Atlantic ocean heat transport nor in the depth of the Atlantic overturning cell. The models show a large spread in the simulated AMOC maximum, the Atlantic ocean heat transport and the surface warming in the North Atlantic. Although a few models simulate a surface warming of ~8–12°C in the North Atlantic, similar to the reconstruction from Pliocene Research, Interpretation and Synoptic Mapping (PRISM) version 4, most models appear to underestimate this warming. The large model spread and model–data discrepancies in the PlioMIP2 ensemble do not support the hypothesis that an intensification of the AMOC, together with an increase in northward ocean heat transport, is the dominant mechanism for the mid-Pliocene warm climate over the North Atlantic.

Pliocene Model Intercomparison Project Phase 2 (Pl↗
NASA NTRS2012

System Verification of MSL Skycrane Using an Integrated ADAMS Simulation

Mars Science Laboratory (MSL) will use the Skycrane architecture to execute final descent and landing maneuvers. The Skycrane phase uses closed-loop feedback control throughout the entire phase, starting with rover separation, through mobility deploy, and through touchdown, ending only when the bridles have completely slacked. The integrated ADAMS simulation described in this paper couples complex dynamical models created by the mechanical subsystem with actual GNC flight software algorithms that have been compiled and linked into ADAMS. These integrated simulations provide the project with the best means to verify key Skycrane requirements which have a tightly coupled GNC-Mechanical aspect to them. It also provides the best opportunity to validate the design of the algorithm that determines when to cut the bridles. The results of the simulations show the excellent performance of the Skycrane system.

White, Christopher↗