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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Evaluation of Implicit‐Explicit Additive Runge‐Kutta Integrators for the HOMME‐NH Dynamical Core

Abstract The nonhydrostatic High‐Order Method Modeling Environment (HOMME‐NH) atmospheric dynamical core supports acoustic waves that propagate significantly faster than the advective wind speed, thus greatly limiting the time step size that can be used with standard explicit time integration methods. Resolving acoustic waves is unnecessary for accurate climate and weather prediction. This numerical stiffness is addressed herein by considering implicit‐explicit additive Runge‐Kutta (ARK IMEX) methods that can treat the acoustic waves in a stable manner without requiring implicit treatment of nonstiff modes. Various ARK IMEX methods are evaluated for their efficiency in producing accurate solutions, ability to take large time step sizes, and sensitivity to grid cell length ratio. Both the gravity wave test and baroclinic instability test from the 2012 Dynamical Core Model Intercomparison Project are used to recommend 5 of the 27 ARK IMEX methods tested for use in HOMME‐NH.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A high‐order discontinuous Galerkin approach for physics‐based thermospheric modeling

Abstract The accurate prediction of aerodynamic drag on satellites orbiting in the upper atmosphere is critical to the operational success of modern space technologies, such as satellite‐based communication or navigation systems, which have become increasingly popular in the last few years due to the deployment of constellations of satellites in low‐Earth orbit. As a result, physics‐based models of the ionosphere and thermosphere have emerged as a necessary tool for the prediction of atmospheric outputs under highly variable space weather conditions. This paper proposes a high‐fidelity approach for physics‐based space weather modeling based on the solution of the Navier–Stokes equations using a high‐order discontinuous Galerkin method, combined with a matrix‐free strategy suitable for high‐performance computing on GPU architectures. The approach consists of a thermospheric model that describes a chemically frozen neutral atmosphere in nonhydrostatic equilibrium driven by the external excitation of the Sun. A novel set of variables is considered to treat the low densities present in the upper atmosphere and to accommodate the wide range of scales present in the problem. At the same time, and unlike most existing approaches, radial and angular directions are treated in a nonsegregated approach. The study presents a set of numerical examples that demonstrate the accuracy of the approximation and validate the current approach against observational data along a satellite orbit, including estimates of established empirical and physics‐based models of the ionosphere‐thermosphere system. Finally, a one‐dimensional radial derivation of the physics‐based model is presented and utilized for conducting a parametric study of the main thermal quantities under various solar conditions.

Engineering↗
DOE OSTI2025

Second‐ and Third‐Order Elastic Constants of Inert and Energetic Molecular Crystals From Density Functional Theory

Complete tensors of the second- and third-order elastic constants of the organic molecular crystals acetaminophen, pentaerythritol tetranitrate (PETN), cyclotrimethylene trinitramine (RDX), cyclotetramethylene tetranitramine (HMX), 1,1-diamino-2,2-dinitroethylene (FOX-7), hexanitrohexaazaisowurtzitane (CL-20), and erythritol tetranitrate (ETN) have been calculated using dispersion-corrected density functional theory. The sets of second- and third-order elastic constants are expected to provide a more accurate and reliable description of the behavior of these materials under nonhydrostatic loads than pressure- and volume-dependent second-order elastic constants. The tensors of second-order constants have been compared with experimental data and/or other calculations when possible, and with the exception of results for CL-20 from Brillouin scattering experiments, we find good agreement. The calculated third-order elastic constants of PETN are in very good agreement with the subset of third-order constants derived from experimental wave speed measurements. The elastic anisotropies of the crystals have been estimated using the universal elastic anisotropy index, which shows that the crystals fall into three groups with low anisotropy (PETN, RDX, and CL-20), moderate anisotropy (acetaminophen, HMX, and ETN), and high elastic anisotropy (FOX-7).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strength, deformation, and equation of state of tungsten carbide to 66 GPa

Here, strength, texture, and equation of state of hexagonal tungsten monocarbide (WC) have been determined under quasi-hydrostatic and non-hydrostatic compression to 66 GPa using angle-dispersive X-ray diffraction in the diamond anvil cell. Quasi-hydrostatic compression in a Ne pressure medium demonstrates that nanocrystalline WC is slightly less incompressible than bulk-scale WC, with respective bulk moduli of K 0 = 377 ± 7 and 397 ± 7 GPa and pressure derivatives K 0 ’ = 3.8 ± 0.3 and 3.7 ±0.3. This decrease in incompressibility with grain size is similar to behavior observed in other ceramics. Under nonhydrostatic compression, WC supports a mean differential stress of ~12-15 GPa at plastic yielding, which occurs at ~30 GPa. Strength in WC is anisotropic, with the (001) plane supporting 29-42% higher stress than stresses calculated from mean strain. Simulations using an Elasto-ViscoPlastic Self-Consistent model indicate that strength inferred from lattice strain theory may be overestimated due to effects of plastic deformation. Plastic deformation generates a texture maximum near $\langle\bar{2}110\rangle$ in the compression orientation, initially through prismatic slip on the {$10\bar{1}0$}$\langle\bar{1}2\bar{1}0\rangle$ and {$10\bar{1}0$}$\langle0001\rangle$ slip systems, followed by activation of pyramidal slip on {$10\bar{1}1$}$\langle\bar{2}113\rangle$ at ~40-50 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decoding anomalous grain growth at room temperature during pressure-induced phase transformations

Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature in various materials. The main focus here is grain growth from a few hundred nanometers to 10 μm within an hour during α → ω PT in Zr. No existing theory explains this phenomenon since without PT, Zr nanocrystals do not grow at room temperature even for up to 10 years. Here, in this study, a multistep mechanism for the grain growth during α → ω PT in Zr is suggested. Phase interfaces (PI) and grain boundaries (GBs) coincide and move together as a combined PI-GBs under the action of the combined thermodynamic driving force. Such a combined motion changes the diffusional grain growth mechanism to the transformational one and the martensitic mechanism of PT to a reconstructive one via an intermediate disordered phase. The primary condition is that the GB energy of the ω phase is smaller than that of the α phase, which promotes the nucleation of ω-Zr and is consistent with the absence of the reverse PT and reduction in the PT pressure with reducing grain size. Several intermediate steps for such motion are suggested and justified kinetically. Nonhydrostatic stresses due to volume reduction in the growing ω grain promote continuous growth of the existing ω grain instead of a new nucleation at other GBs. In situ synchrotron Laue diffraction experiments confirm the main predictions of the theory. The suggested mechanism provides a new insight into synergistic interaction between PTs and microstructure evolution.

anomalous grain growth during phase transformation↗
DOE OSTI2020

Stress-Induced Structural Transformations in Au Nanocrystals

Nanocrystals can exist in multiply twinned structures like icosahedron or single crystalline structures like cuboctahedron. Transformations between these structures can proceed through diffusion or displacive motion. Experimental studies on nanocrystal structural transformations have focused on high-temperature diffusion-mediated processes. Limited experimental evidence of displacive motion exists. We report structural transformation of 6 nm Au nanocrystals under nonhydrostatic pressure of 7.7 GPa in a diamond anvil cell that is driven by displacive motion. X-ray diffraction and transmission electron microscopy were used to detect the structural transformation from multiply twinned to single crystalline. Single crystalline nanocrystals were recovered after unloading, then quickly reverted to the multiply twinned state after dispersion in toluene. Furthermore, the dynamics of recovery was captured using TEM which showed surface recrystallization and rapid twin boundary motion. Molecular dynamics simulations showed that twin boundaries are unstable due to defects nucleated from the interior of the nanocrystal.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Effect of the Grell-Freitas Deep Convection Scheme in Quasi-Uniform and Variable-Resolution Aquaplanet CAM Simulations

The Grell-Freitas deep convection scheme (GF) has been implemented in the Community Atmosphere Model (CAM) with the nonhydrostatic Model for Prediction Across Scales (MPAS) dynamical core. Aquaplanet simulations have been performed with a global quasi-uniform resolution mesh with ~120 km grid spacing and a variable resolution mesh employing a circular refined region with ~30 km grid spacing centering at the equator and ~120 km elsewhere. GF produces overall patterns of the general circulations comparable to those of other aquaplanet experiments, including those produced using the default Zhang-McFarlane convection scheme (ZM) in CAM Version 5.4. GF alleviates the overestimated occurrence of weak intensity precipitation characteristic of ZM due to GF’s different closure methods and deep-convection trigger conditions. Compared to ZM, the GF characteristics of the equatorial Kelvin waves are closer to observations. GF also better simulates precipitation at variable resolution, with no unrealistic wave distortion by the refinement. Overall, GF shows less sensitivity of convective precipitation and heating/moistening tendencies to changes in horizontal resolution compared to ZM. However, vertically-overlapped total cloud fraction simulated with GF in the tropics is more sensitive to the resolution than ZM due to the larger resolution-sensitivity of high-level cloud fraction in the tropics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Hyporheic Exchange in Sand Dunes Under a Freely Deforming River Water Surface

Bedform-driven hyporheic exchange is conditioned by the head gradients at the sediment-water interface. Local exchange phenomena between the surface and the subsurface are often driven by the dynamic forces related to the velocity distributions around sediment waves. In open channels, the static forces are represented by the water depth, yet most computational fluid dynamics models use a rigid-lid approximation. Here, we investigated whether and when the deformation of the river’s free-surface influences bedform-driven hyporheic exchange. This was done through simulations of coupled open channel and hyporheic flows with the air-water interface modeled either as a free-surface or a rigid-lid across increasing subcritical Froude numbers from ~0.05 to ~0.95. The normalized hyporheic flux was higher when considering free-surface deformation across most of the range of Froude numbers considered. When the Froude number was larger than 0.6 and smaller than 0.85, both hydrostatic and nonhydrostatic-driven fluxes increased significantly compared to the rigid-lid approach and the total flux was about five times that predicted with the rigid-lid. These results indicate that bedform-driven hyporheic fluxes are underestimated in most studies that use a rigid-lid assumption in subcritical flows.

58 GEOSCIENCES↗
DOE OSTI2022

The Global Atmosphere‐aerosol Model ICON‐A‐HAM2.3–Initial Model Evaluation and Effects of Radiation Balance Tuning on Aerosol Optical Thickness

Abstract The Hamburg Aerosol Module version 2.3 (HAM2.3) from the ECHAM6.3‐HAM2.3 global atmosphere‐aerosol model is coupled to the recently developed icosahedral nonhydrostatic ICON‐A (icon‐aes‐1.3.00) global atmosphere model to yield the new ICON‐A‐HAM2.3 atmosphere‐aerosol model. The ICON‐A and ECHAM6.3 host models use different dynamical cores, parameterizations of vertical mixing due to sub‐grid scale turbulence, and parameter settings for radiation balance tuning. Here, we study the role of the different host models for simulated aerosol optical thickness (AOT) and evaluate impacts of using HAM2.3 and the ECHAM6‐HAM2.3 two‐moment cloud microphysics scheme on several meteorological variables. Sensitivity runs show that a positive AOT bias over the subtropical oceans is remedied in ICON‐A‐HAM2.3 because of a different default setting of a parameter in the moist convection parameterization of the host models. The global mean AOT is biased low compared to MODIS satellite instrument retrievals in ICON‐A‐HAM2.3 and ECHAM6.3‐HAM2.3, but the bias is larger in ICON‐A‐HAM2.3 because negative AOT biases over the Amazon, the African rain forest, and the northern Indian Ocean are no longer compensated by high biases over the sub‐tropical oceans. ICON‐A‐HAM2.3 shows a moderate improvement with respect to AOT observations at AERONET sites. A multivariable bias score combining biases of several meteorological variables into a single number is larger in ICON‐A‐HAM2.3 compared to standard ICON‐A and standard ECHAM6.3. In the tropics, this multivariable bias is of similar magnitude in ICON‐A‐HAM2.3 and in ECHAM6.3‐HAM2.3. In the extra‐tropics, a smaller multivariable bias is found for ICON‐A‐HAM2.3 than for ECHAM6.3‐HAM2.3.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Two-Energies Turbulence Scheme Coupled to the Assumed PDF Method

An update of the two-energy turbulence scheme is presented, the 2TE + APDF scheme. The original version of the two-energy scheme is able to successfully model shallow convection without the need of an additional parameterization for non-local fluxes. However, the performance of the two-energy scheme is worse in stratocumulus cases, where it tends to overestimate the erosion of the stable layers. We have identified the causes: the non-local stability parameter does not consider local stratification, the scheme lacks an internal parameter that could distinguish between a shallow convection regime and a stratocumulus regime, and it uses an inflexible turbulence length scale formulation. To alleviate this problem, we propose several modifications: an update of the stability parameter, a modified computation of the turbulence length scale, and the introduction of the entropy potential temperature to distinguish between a shallow convection and a stratocumulus regime. In addition, the two-energy scheme is coupled to a simplified assumed probability density function method in order to achieve a more universal representation of the cloudy regimes. The updated turbulence scheme is evaluated for several idealized cases and one selected real case in the ICOsahedral Nonhydrostatic (ICON) modeling framework. The results show that the updated scheme corrects the overmixing problem in the stratocumulus cases. The performance of the updated scheme is comparable to the operational setup, and can be thus used instead of the operational turbulence and shallow convection scheme in ICON. Additionally, the updated scheme improves the coupling with dynamics, which is beneficial for the modeling of coherent flow structures in the atmospheric boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Dynamics of Megafire Smoke Plumes in Climate Models: Why a Converged Solution Matters for Physical Interpretations

As the climate system warms, megafires have become more frequent with devastating effects. A byproduct of these events is the creation of smoke plumes that can rise into the stratosphere and spread across the globe where they reside for many months. To gain a deeper understanding of the plume dynamics, global climate simulations of a megafire were performed at a wide range of grid spacings from 2.0° down to 7 km, including a 7 km nonhydrostatic experiment. The analysis focuses on how the resolved dynamics affects the specification of the plume characteristics such as injection height and black carbon (BC) mass. Prior studies initialize the smoke plume at one or a few grid points and this is shown here to produce severely dissipative dynamics. In order to validate such simulations with observations, enhancements of the plume characteristics to offset the dissipation is necessary. Using a numerically converged simulation, sensitivity tests show that to approximate the observed stratospheric lifetime, a reduction in BC fraction by 50% is necessary for external mixtures. The vorticity dynamics of the plume is also analyzed with a Lagrangian budget to understand the mechanisms responsible for the evolution of a collocated anticyclonic vortex. The results can be distilled down into a simple conceptual model. As the plume rises, the air diverges at the top of the updraft where the largest concentrations of smoke are found. This divergence induces a dilution of the background cyclonic absolute vorticity producing an anticyclonic vortex. Vortex decay occurs from opposite arguments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ship‐Based Lidar Evaluation of Southern Ocean Low Clouds in the Storm‐Resolving General Circulation Model ICON and the ERA5 and MERRA‐2 Reanalyses

Global storm resolving models (GSRMs) represent the next generation of global climate models. One of them is a 5-km Icosahedral Nonhydrostatic Weather and Climate Model (ICON). Its high resolution means that parameterizations of convection and clouds, including subgrid-scale clouds, are omitted, relying on explicit simulation but necessarily utilizing microphysics and turbulence parameterizations. Standard-resolution (10–100 km) models, which use convection and cloud parameterizations, have substantial cloud biases over the Southern Ocean (SO), adversely affecting radiation and sea surface temperature. The SO is dominated by low clouds, which cannot be observed accurately from space due to overlapping clouds, attenuation, and ground clutter. We evaluated SO clouds in ICON and the ERA5 and MERRA-2 reanalyzes using approximately 2400 days of lidar observations and 2300 radiosonde profiles from 31 voyages and a Macquarie Island station during 2010–2021, compared to the model and reanalyzes using a ground-based lidar simulator. We found that ICON and the reanalyzes underestimate the total cloud fraction by about 10% and 20%, respectively. ICON and ERA5 overestimate the cloud occurrence peak at about 500 m, associated with underestimated lower tropospheric stability and overestimated lifting condensation level. The reanalyzes strongly underestimate fog and very low-level clouds, and MERRA-2 underestimates cloud occurrence at almost all heights. Outgoing shortwave radiation is overestimated in MERRA-2, implying a “too few, too bright” cloud problem. SO cloud and fog biases are a substantial issue in the analyzed model and reanalyzes and result in shortwave and longwave radiation biases.

Kuma, Peter [Stockholm Univ. (Sweden); Univ. of Ca↗
DOE OSTI2025

Multiscale Modeling Framework Using Element‐Based Galerkin Methods for Moist Atmospheric Limited‐Area Simulations

This paper presents a multiscale modeling framework (MMF) to model moist atmospheric limited-area weather. The MMF resolves large-scale convection using a coarse grid while simultaneously resolving local features through numerous fine local grids and coupling them seamlessly. Both large- and small-scale processes are modeled using the compressible Navier-Stokes equations within the Nonhydrostatic Unified Model of the Atmosphere (NUMA), and are discretized using a continuous element-based Galerkin method (spectral elements) with high-order basis functions. Consequently, the large-scale and small-scale models share the same dynamical core but have the flexibility to be adjusted individually. The proposed MMF method is tested in 2D and 3D idealized limited-area weather problems involving storm clouds produced by squall line and supercell simulations. Numerical results from the MMF showed enhanced representation of cloud processes compared to the coarse model.

Kang, Soonpil [Naval Postgraduate School, Monterey↗
DOE OSTI2021

Structural transitions of 4:1 methanol–ethanol mixture and silicone oil under high pressure

A 4:1 (volume ratio) methanol–ethanol (ME) mixture and silicone oil are two of the most widely used liquid pressure-transmitting media (PTM) in high-pressure studies. Their hydrostatic limits have been extensively studied using various methods; however, the evolution of the atomic structures associated with their emerging nonhydrostaticity remains unclear. Here, we monitor their structures as functions of pressure up to ∼30 GPa at room temperature using in situ high-pressure synchrotron x-ray diffraction (XRD), optical micro-Raman spectroscopy, and ruby fluorescence spectroscopy in a diamond anvil cell. No crystallization is observed for either PTM. The pressure dependence of the principal diffraction peak position and width indicates the existence of a glass transition in the 4:1 ME mixture at ∼12 GPa and in the silicone oil at ∼3 GPa, beyond which a pressure gradient emerges and grows quickly with pressure. There may be another liquid-to-liquid transition in the 4:1 ME mixture at ∼5 GPa and two more glass-to-glass transitions in the silicone oil at ∼10 GPa and ∼16 GPa. By contrast, Raman signals only show peak weakening and broadening for typical structural disordering, and Raman spectroscopy seems to be less sensitive than XRD in catching these structural transitions related to hydrostaticity variations in both PTM. These results uncover rich pressure-induced transitions in the two PTM and clarify their effects on hydrostaticity with direct structural evidence. The high-pressure XRD and Raman data on the two PTM obtained in this work could also be helpful in distinguishing between signals from samples and those from PTM in future high-pressure experiments.

Chen, Xiehang (ORCID:0000000168541506)↗
DOE OSTI2024

Improving equations of state calibrations in the toroidal DAC—The case study of molybdenum

We report an updated isothermal equation of state (EoS) of molybdenum (Mo) obtained by compression in beveled and toroidal diamond-anvil cells (DACs). For an improved compression environment, we developed a copper (Cu) pressure-transmitting medium (PTM) for the toroidal diamond-anvil cell samples, as it is a soft metal compared to Mo with a well calibrated EoS. A Ne PTM was used for the conventional beveled DAC samples. The unit-cell volumes of Mo were measured to 336(1) GPa in the Cu PTM and 231.2(6) GPa in the Ne PTM at room temperature. We additionally calculated elastic stiffness and compliance constants and evaluated the uniaxial stress of Mo and Cu with pressure. A new EoS for Mo is presented from data collected in all sample environments and compared to our theoretical predictions as well as previous compression studies of Mo. The (200) lattice plane of Mo produced the lowest volumes across the pressure range of this study for all compression environments, suggesting that it is less affected by nonhydrostatic stresses in the DAC compared to the other observed diffraction planes. The presented Mo EoS is compatible with extrapolations of EoS fits of Mo in helium (He) within ~1% at 330 GPa. Results from this work demonstrate that compressing a sample in a softer metal in the toroidal DAC can improve the compression environment and result in measured sample volumes comparable to those collected in noble-gas media at multi-megabar conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure

Radial X-ray diffraction (R-XRD) was performed in situ using a Panoramic Diamond Anvil Cell on the refractory high entropy alloy MoNbTaVW. The lattice parameters were determined through a Le Bail fit using a body centered cubic (BCC) lattice of symmetry $Im$$\overline{3}$$m$ (international space group number 229). Upper and lower bounds to the shear strength were determined up to 80 GPa nonhydrostatically using copper as a pressure standard. The equation of state was derived at the magic angle ψ = 54.7° and yielded a bulk modulus of K 0 = 220.8 ± 1.65 GPa. The experimental lattice parameters and bulk modulus match closely with corresponding density functional theory (DFT) calculations. The BCC phase remains stable up to the highest pressure of 80 GPa studied and is shown to be elastically anisotropic. The shear strength was found to saturate around 70 GPa with a value of τ = 1.75 GPa, and the shear moduli are presented in different limits of iso-strain and iso-stress.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Stress-induced high- T c <?em> superconductivity in solid molecular hydrogen

Solid molecular hydrogen has been predicted to be metallic and high-temperature superconducting at ultrahigh hydrostatic pressures that push current experimental limits. Meanwhile, little is known about the influence of nonhydrostatic conditions on its electronic properties at extreme pressures where anisotropic stresses are inevitably present and may also be intentionally introduced. In this report we show by first-principles calculations that solid molecular hydrogen compressed to multimegabar pressures can sustain large anisotropic compressive or shear stresses that, in turn, cause major crystal symmetry reduction and charge redistribution that accelerate bandgap closure and promote superconductivity relative to pure hydrostatic compression. Our findings highlight a hitherto largely unexplored mechanism for creating superconducting dense hydrogen, with implications for exploring similar phenomena in hydrogen-rich compounds and other molecular crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Theoretical and experimental studies of compression and shear deformation behavior of Osmium to 280 GPa

Abstract The compression behavior of osmium metal was investigated up to 280 GPa (volume compression V/V o = 0.725) under nonhydrostatic conditions at ambient temperature using angle dispersive axial x-ray diffraction (A-XRD) with a diamond anvil cell (DAC). In addition, shear strength of osmium was measured to 170 GPa using radial x-ray diffraction (R-XRD) technique in DAC. Both diffraction techniques in DAC employed platinum as an internal pressure standard. Density functional theory (DFT) calculations were also performed, and the computed lattice parameters and volumes under compression are in good agreement with the experiments. DFT predicts a monotonous increase in axial ratio ( c/a ) with pressure and the structural anomalies of less than 1% in ( c/a ) ratio reported below 150 GPa were not reproduced in theoretical calculations and hydrostatic measurements. The measured value of shear strength of osmium ( τ ) approaches a limiting value of 6 GPa above a pressure of 50 GPa in contrast to theoretical predictions of 24 GPa and is likely due to imperfections in polycrystalline samples. DFT calculations also enable the studies of shear and tensile deformations. The theoretical ideal shear stress is found along the (001)[1–10] shear direction with the maximal shear stress ∼24 GPa at critical strain ∼0.13.

Lin, Chia-Min↗