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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The Flux-Differencing Discontinuous Galerkin Method Applied to an Idealized Fully Compressible Nonhydrostatic Dry Atmosphere

Dynamical cores used to study the circulation of the atmosphere employ various numerical methods ranging from finite-volume, spectral element, global spectral, and hybrid methods. In this work, we explore the use of Flux-Differencing Discontinuous Galerkin (FDDG) methods to simulate a fully compressible dry atmosphere at various resolutions. We show that the method offers a judicious compromise between high-order accuracy and stability for large-eddy simulations and simulations of the atmospheric general circulation. In particular, filters, divergence damping, diffusion, hyperdiffusion, or sponge-layers are not required to ensure stability; only the numerical dissipation naturally afforded by FDDG is necessary. We apply the method to the simulation of dry convection in an atmospheric boundary layer and in a global atmospheric dynamical core in the standard benchmark of Held and Suarez

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Refining Planetary Boundary Layer Height Retrievals From Micropulse‐Lidar at Multiple ARM Sites Around the World

Abstract Knowledge of the planetary boundary layer height (PBLH) is crucial for various applications in atmospheric and environmental sciences. Lidar measurements are frequently used to monitor the evolution of the PBLH, providing more frequent observations than traditional radiosonde‐based methods. However, lidar‐derived PBLH estimates have substantial uncertainties, contingent upon the retrieval algorithm used. In addressing this, we applied the Different Thermo‐Dynamic Stabilities (DTDS) algorithm to establish a PBLH data set at five separate Department of Energy's Atmospheric Radiation Measurement sites across the globe. Both the PBLH methodology and the products are subject to rigorous assessments in terms of their uncertainties and constraints, juxtaposing them with other products. The DTDS‐derived product consistently aligns with radiosonde PBLH estimates, with correlation coefficients exceeding 0.77 across all sites. This study delves into a detailed examination of the strengths and limitations of PBLH data sets with respect to both radiosonde‐derived and other lidar‐based estimates of the PBLH by exploring their respective errors and uncertainties. It is found that varying techniques and definitions can lead to diverse PBLH retrievals due to the inherent intricacy and variability of the boundary layer. Our DTDS‐derived PBLH data set outperforms existing products derived from ceilometer data, offering a more precise representation of the PBLH. This extensive data set paves the way for advanced studies and an improved understanding of boundary‐layer dynamics, with valuable applications in weather forecasting, climate modeling, and environmental studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Particle Dynamics in a Diblock-Copolymer-Based Dodecagonal Quasicrystal and Its Periodic Approximant by X-Ray Photon Correlation Spectroscopy

Temperature-dependent X-ray photon correlation spectroscopy (XPCS) measurements are reported for a binary diblock copolymer blend that self-assembles into an aperiodic dodecagonal quasicrystal (DDQC) and a periodic Frank-Kasper σ phase approximant. The measured structural relaxation times are Bragg scattering wavevector-independent and are five times faster in the DDQC than the σ phase, with minimal temperature dependence. Further, the underlying dynamical relaxations are ascribed to differences in particle motion at the grain boundaries within each of these tetrahedrally close-packed assemblies. These results identify unprecedented particle dynamics measurements of tetrahedrally-coordinated micellar block polymers, thus expanding the application of XPCS to ordered soft materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Local structural ordering determines the mechanical damage tolerance of amorphous grain boundary complexions

Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local internal structure of the complexion, which has recently been shown to be determined by grain boundary crystallography. To test this hypothesis, molecular dynamics are used here to simulate dislocation absorption and damage nucleation for complexions with different distributions of structural short-range order. Here, the complexion with a more disordered structure away from the dislocation absorption site is actually found to better resist crack nucleation, as damage tolerance requires delocalized deformation and the operation of shear-transformation zones through the complexion thickness. The more damage tolerant complexion accommodates plastic strain efficiently within the entire complexion, providing the key mechanistic insight that local patterning and asymmetry of structural short-range order controls the toughening effect of amorphous complexions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanotwinned alloys under high pressure

Nanotwinned alloys are of interest due to their high strength and ductility, but twin boundaries may not be stable under shear. Computational studies indicate that high hydrostatic pressure may suppress detwinning mechanisms. Here, in this study, we investigate the microstructural changes of nanotwinned-nanocrystalline copper-nickel and Inconel 725 alloys under quasi-hydrostatic pressures up to 50 gigapascals (GPa). The alloys are compressed in a diamond anvil cell. In-situ x-ray diffraction (XRD) and ex-situ transmission electron microscopy (TEM) were employed to monitor microstructural changes. Twin boundary deformation and grain growth occur at 11.4 GPa quasi-hydrostatic pressure in the copper-nickel alloy. Molecular dynamics (MD) simulations reveal that hydrostatic pressure causes elevated local shear stress at grain boundaries, which leads to atomic rearrangements. A superposition of hydrostatic and deviatoric pressures lead to partial dislocation mediated twin boundary migration. In contrast, the Inconel 725 alloy showed stable twin and grain boundaries up to a quasi-hydrostatic pressure of 12.7 GPa. Texture, high solid solution strengthening, and low stacking fault energy are hypothesized to the enhanced microstructural stability in Inconel 725.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non-Boussinesq subgrid-scale model with dynamic tensorial coefficients

A major drawback of Boussinesq-type subgrid-scale stress models used in large-eddy simulations is the inherent assumption of alignment between large-scale strain rates and filtered subgrid-stresses. A priori analyses using direct numerical simulation (DNS) data have shown that this assumption is invalid locally as subgrid-scale stresses are poorly correlated with the large-scale strain rates [J. Bardina, J. Ferziger, and W. Reynolds, Improved subgrid-scale models for large-eddy simulation, in Proceedings of the 13th Fluid and Plasmadynamics Conference, AIAA (1980); C. Meneveau and K. Katz, Scale-invariance and turbulence models for large-eddy simulation, Ann. Rev. Fluid Mech. 32, 1 (2000)]. In the present work, a new, non-Boussinesq subgrid-scale model is presented where the model coefficients are computed dynamically. Some previous non-Boussinesq models have observed issues in providing adequate dissipation of turbulent kinetic energy [e.g., Bardina et al., Proceedings of the 13th Fluid and Plasmadynamics Conference (1980); R. A. Clark, J. Ferziger, and W.C. Reynolds. Evaluation of subgrid-scale models using an accurately simulated turbulent flow, J. Fluid Mech. 91, 1 (1979); S. Stolz and N. A. Adams, An approximate deconvolution procedure for large-eddy simulation, Phys. Fluids 11, 1699 (1999)]; however, the present model is shown to provide sufficient dissipation using dynamic coefficients. Modeled subgrid-scale Reynolds stresses satisfy the consistency requirements of the governing equations for large-eddy simulation (LES), vanish in laminar flow and at solid boundaries, and have the correct asymptotic behavior in the near-wall region of a turbulent boundary layer. The new model, referred to as the dynamic tensor-coefficient Smagorinsky model (DTCSM), has been tested in simulations of canonical flows: decaying and forced homogeneous isotropic turbulence, and wall-modeled turbulent channel flow at high Reynolds numbers. The results show favorable agreement with DNS data. It has been shown that DTCSM offers similar predictive capabilities as the dynamic Smagorinsky model for canonical flows. In order to assess the performance of DTCSM in more complex flows, wall-modeled simulations of high Reynolds number flow over a Gaussian bump (Boeing speed bump) exhibiting smooth-body flow separation are performed. Predictions of surface pressure and skin friction, compared against DNS and experimental data, show improved accuracy from DTCSM in comparison to existing static coefficient (Vreman) and dynamic Smagorinsky model. The computational cost of performing LES with this model is up to 15% higher than the dynamic Smagorinsky model.

42 ENGINEERING↗
DOE OSTI2021

Columnar Grain-driven Plasticity and Cracking in Nanotwinned FCC Metals

The mechanisms of strengthening and plasticity in columnar-grained metals with preferentially oriented nano-sized twins have been examined traditionally by considering dislocation processes, but rarely from the perspective of grain boundary (GB) deformation. Here, the effects of GB strain accommodation on plastic deformation in four different columnar-grained nanocrystalline nanotwinned (nt) face-centered-cubic metals (Cu, Ag, Al, and Ni) were studied by large-scale molecular dynamics simulations. It is observed that in tensile deformation parallel to coherent twin boundaries (CTBs), the dislocation mechanisms in each metal are identical and associated with GB emissions of jog and threading dislocations at small and large CTB spacings, respectively. However, CTB strengthening effects are increasingly more pronounced in columnar-grained nt metals as their shear modulus increases, which is rationalized by the dependence of GB stress concentrations on twin size, metal type and strain rate. Also, while flow stresses in nt-Cu, nt-Ag, and nt-Al metals increase linearly with decreasing CTB spacing, a maximum strength limit is reached in nt-Ni below a critical CTB spacing of 6 nm. The strength limit in nt-Ni results from columnar GB cracking induced by prominent GB sliding. For columnar-grained microstructures, GB sliding is equivalent in nt-Ag and nt-Al and slightly lower in nt-Cu but markedly higher in nt-Ni. These findings underscore the importance of new GB deformation mechanisms on plasticity and fracture in columnar-grained nt metals and enrich our understanding of CTB strengthening in fcc metals synthesized in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulating Long–Term Dynamics of Radiation Belt Electrons Using DREAM3D Model

Here, we compared the performance of DREAM3D simulations in reproducing the long-term radiation belt dynamics observed by Van Allen Probes over the entire year of 2017 with various boundary conditions (BCs) and model inputs. Specifically, we investigated the effects of three different outer boundary conditions, two different low-energy boundary conditions for seed electrons, four different radial diffusion (RD) coefficients (DLL), four hiss wave models, and two chorus wave models from the literature. Using the outer boundary condition driven by GOES data, our benchmark simulation generally well reproduces the observed radiation belt dynamics inside L* = 6, with a better model performance at lower μ than higher μ, where μ is the first adiabatic invariant. By varying the boundary conditions and inputs, we find that: (a) The data-driven outer boundary condition is critical to the model performance, while adding in the data-driven seed population doesn't further improve the performance. (b) The model shows comparable performance with DLL from Brautigam and Albert (2000, https://doi.org/10.1029/1999ja900344), Ozeke et al. (2014, https://doi.org/10.1002/2013ja019204), and Liu et al. (2016, https://doi.org/10.1002/2015gl067398), while with DLL from Ali et al. (2016, https://doi.org/10.1002/2016ja023002) the model shows less RD compared to data. (c) The model performance is similar with data-based hiss models, but the results show faster loss is still needed inside the plasmasphere. (d) The model performs similarly with the two different chorus models, but better capturing the electron enhancement at higher μ using the Wang et al. (2019, https://doi.org/10.1029/2018ja026183) model due to its stronger wave power, since local heating for higher energy electrons is under-reproduced in the current model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Two splits, three ways: advances in double splitting quenches

In this work we introduce a method for calculating holographic duals of BCFTs with more than two boundaries. We apply it to calculating the dynamics of entanglement entropy in a 1+1d CFT that is instantaneously split into multiple segments and calculate the entanglement entropy as a function of time for the case of two splits, showing that our approach reproduces earlier results for the double split case. Our manuscript lays the groundwork for future calculations of the entanglement entropy for more than two splits and systems at nonzero temperature.

AdS-CFT correspondence↗
DOE OSTI2024

Coupled model for liquid lithium plasma facing components

Numerical analysis provides the design choice and operating window of liquid metal Plasma Facing Components (PFC) concepts. Coupled analysis of boundary plasma together with the surrounding boundary structures is required. Here, to achieve this goal, PPPL is developing a comprehensive multi-physics model for modeling of PFCs in fusion devices. The model includes the fluid-kinetic code SOLPS-ITER and the flow and heat transfer code CFX from ANSYS. SOLPS-ITER was augmented with a liquid metal boundary condition algorithm, allowing direct two-way coupling of the plasma analysis with the two-dimensional analytical slab flow model which includes heat convection in the liquid metal PFC. The target heat flux resulting from this coupled analysis is used as a boundary condition for detailed 3D Computational Fluid Dynamics (CFD) Magneto Hydro Dynamics (MHD) and heat transfer analysis. A new formulation of MHD equations is introduced in the numerical procedure ensuring current conservation of the discretized equations. Results of the 3D analysis are used for final validation of the coupled model. A PFC design where a porous wall is used to stabilize the liquid metal surface, while MHD drive is used to push the liquid metal flow inside the PFC, will be investigated in the regimes where vapor shielding is created for enhanced volumetric plasma heat dissipation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Scalable simulation of coupled adsorption and transport of methane in confined complex porous media with density preconditioning

The growing significance of shales and tight formations in the transition to less carbon-intensive and clean energy drives the research endeavor to understand the physics of gas flow within these systems. However, shales are composed of massively heterogeneous physical and chemical features. Most nano-sized pores connect to millimeter-scale fractures, leading to multiscale transport. These nano-scale pore throats demonstrate non-classical flow behavior, such as non-negligible slip velocities and adsorbed gas layers at the boundary. As a result, classical computational fluid dynamics models do not capture the physics. In this work, we develop a coupling scheme for the multiple-relaxation-time (MRT) lattice Boltzmann (LB) method that integrates the Peng-Robinson equation of state into a pseudo-potential interaction model to capture the physics of methane flow in irregular networks of channels that represent nano-scale porous media. We use atomistic simulations to calibrate and validate our model in slit nano-channels. We propose a preconditioning scheme to initialize the coupled transport and adsorption simulation of methane in complex porous media. The results of this implementation of LB agree with Direct Simulation Monte Carlo (DSMC) and Molecular Dynamics (MD) simulations. We then scale up the LB implementation through vectorization and indirect addressing. We parallelize it using Message Passing Interface (MPI) and OpenMP frameworks to simulate transport and adsorption in complex media with a million lattices. Additionally, we analyze the differences between coupled and transport-only simulations in two case studies and show that considering phase behavior, i.e., adsorption, can significantly change the flow behavior. This work constitutes an important step towards bridging the gap between molecular flow and system-scale behavior of complex disordered porous media.

42 ENGINEERING↗
DOE OSTI2023

Sensitivity of Arctic Surface Temperature to Including a Comprehensive Ocean Interior Reflectance to the Ocean Surface Albedo Within the Fully Coupled CESM2

Abstract Almost all current climate models simplify the ocean surface albedo (OSA) by assuming the reflected solar energy without the ocean interior contribution. In this study, an improved ocean surface albedo scheme is incorporated into the Community Earth System Model version 2 (CESM2) to assess the sensitivity of Arctic surface temperature to including ocean interior reflectance to the OSA. Fully coupled CESM2 simulations with and without ocean interior reflectance are subsequently performed, we focus on the analysis of Arctic surface temperature responses. Incorporating ocean interior reflectance increases absorbed solar radiation and warms the ocean, enhancing seasonal heat storage and release across the Arctic Ocean, and increasing sea ice reduction and positive climate feedbacks that elevates Arctic surface temperature. Seasonal variations in air‐surface temperature differences induce changes in turbulent heat flux patterns, concurrently modifying dynamic advection and moisture processes that affect boundary layer humidity and low clouds, especially in winter. Based on partitioning physical processes in the thermodynamic energy equation, surface air warming is induced primarily through positive heating anomalies of vertical advection, latent heat release, and longwave radiative forcing. Through an examination of the surface energy budget, skin temperature warming is driven predominantly by increased downward longwave radiation, positive surface albedo feedback in summer, and increased conductive heat transport from the ocean particularly in winter. Significant effects of ocean interior reflectance on the Arctic Ocean, including sea surface warming and sea ice reduction, justify the importance of ocean interior reflectance in climate models for better understanding of ongoing Arctic climate changes.

Meteorology & Atmospheric Sciences↗
DOE OSTI2026

A Model Intercomparison Study to Investigate Mixing Characteristics in Non‐Precipitating Stratocumulus Clouds

Recent aircraft observations of marine stratocumulus clouds consistently showed that cloud microphysical relationships vary with altitude, indicating inhomogeneous mixing characteristics near cloud top and homogeneous mixing characteristics in mid-levels of clouds. Here, we conduct model intercomparison of an idealized, non-precipitating stratocumulus cloud to evaluate model consistency and examine whether simulations can reproduce the observed mixing characteristics. The results show that eleven large-eddy simulations with various dynamics and microphysics schemes show good agreement on the thermodynamical, microphysical, and dynamical properties of the stratocumulus-topped boundary layer in a steady state. The inter-model spread in steady-state liquid water path is significantly reduced compared to previous model intercomparison studies. This improvement might be due to better models and more consistent initial conditions than those used decades ago. In addition, most simulations, including a low-dimensional simulation, capture inhomogeneous mixing characteristics near the cloud top and homogeneous mixing characteristics inside the cloud. Moreover, simulations using Lagrangian microphysics schemes agree better with the observed mixing characteristics compared with those using the bin microphysics schemes. Since most simulations do not fully resolve the entrainment process, the apparent mixing characteristics arise from the variations in the resolved cloud properties. Our results support the vertical circulation mixing hypothesis, which suggests that homogeneous mixing characteristics in mid-levels of clouds are due to the vertical circulation of entrainment-affected and diluted parcels from the cloud top moved to lower levels.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Low-energy physics of isotropic spin-1 chains in the critical and Haldane phases

Using a matrix product state algorithm with infinite boundary conditions, we compute high-resolution dynamic spin and quadrupolar structure factors in the thermodynamic limit to explore the low-energy excitations of isotropic bilinear-biquadratic spin-1 chains. Haldane mapped the spin-1 Heisenberg antiferromagnet to a continuum field theory, the nonlinear sigma model (NLσM). In this work, we find that the NLσM fails to capture the influence of the biquadratic term and provides only an unsatisfactory description of the Haldane phase physics. But several features in the Haldane phase can be explained by noninteracting multimagnon states. The physics at the Uimin-Lai-Sutherland point is characterized by multisoliton continua. Moving into the extended critical phase, we find that these excitation continua contract, which we explain using a field-theoretic description. New excitations emerge at higher energies and, in the vicinity of the purely biquadratic point, they show simple cosine dispersions. Using block fidelities, we identify them as elementary one-particle excitations and relate them to the integrable Temperley-Lieb chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermal conductivity and its relation to atomic structure for symmetrical tilt grain boundaries in silicon

We perform a systematic study of thermal resistance and conductance of tilt grain boundaries (GBs) in Si using classical molecular dynamics. The GBs studied are naturally divided into three groups according to the structural units forming the GB core. In this work we find that, within each group, the GB thermal conductivity strongly correlates with the excess GB energy. All three groups predict nearly the same GB conductivity extrapolated to the high-energy limit. This limiting value is close to the thermal conductivity of amorphous Si, suggesting similar heat transport mechanisms. While the lattice thermal conductivity decreases with temperature, the GB conductivity slightly increases. However, at high temperatures it turns over and starts decreasing if the GB structure undergoes a premelting transformation. Analysis of vibrational spectra of GBs resolved along different directions sheds light on the mechanisms of their thermal resistance. The existence of alternating tensile and compressive atomic environments in the GB core gives rise to localized vibrational modes, frequency gaps creating acoustic mismatch with lattice phonons, and anharmonic vibrations of loosely bound atoms residing in open atomic environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Towards exascale for wind energy simulations

We examine large-eddy-simulation modeling approaches and computational performance of two open-source computational fluid dynamics codes for the simulation of atmospheric boundary layer flows that are of direct relevance to wind energy production. The first code, NekRS, is a high-order, unstructured-grid, spectral element code. The second code, AMR-Wind, is a second-order, block-structured, finite-volume code with adaptive mesh refinement capabilities. The objective of this study is to co-develop these codes in order to improve model fidelity and performance for each. These features will be critical for running ABL-based applications such as wind farm analysis on advanced computing architectures. To this end, we investigate the performance of NekRS and AMR-Wind on the Oak Ridge Leadership Facility supercomputers Summit, using 4 to 800 nodes (24 to 4,800 NVIDIA V100 GPUs), and Crusher, the testbed for the Frontier exascale system, using 18 to 384 Graphics Compute Dies on AMD MI250X GPUs. We compare strong- and weak-scaling capabilities, linear solver performance, and time to solution. We also identify leading inhibitors to parallel scaling.

17 WIND ENERGY↗
DOE OSTI2020

Coupling of Laminar-Turbulent Transition with RANS Computational Fluid Dynamics

This project combines several new concepts to create a boundary layer transition prediction capability that is suitable for analyzing modern hypersonic flight vehicles. The first new concept is the use of ''optimization'' methods to detect the hydrodynamic instabilities that cause boundary layer transition; the use of this method removes the need for many limiting assumptions of other methods and enables quantification of the interactions between boundary layer instabilities and the flow field imperfections that generate them. The second new concept is the execution of transition analysis within a conventional hypersonics CFD code, using the same mesh and numerical schemes for the transition analysis and the laminar flow simulation. This feature enables rapid execution of transition analysis with less user oversight required and no interpolation steps needed.

42 ENGINEERING↗