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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hydrodynamics of countercurrent flows in a structured packed column: effects of initial wetting and dynamic contact angle

The structured packed column has gained considerable attention as a prospective technology to mitigate carbon dioxide emissions from thermal power plants. The computational flow investigation of such systems is a multiscale problem, and local hydrodynamics plays a key role in overall column efficiency. Accordingly, multiphase flow studies in the representative elementary unit (REU) of a packed column can offer insights into the local flow behavior such as flow pattern, interfacial area, etc. The interfacial area plays a key role in the overall interphase mass transfer and thereby in separation efficiency. The predicted effective area matches well with corresponding ones in experiments for Mellapak 250.Y packings. The contact angle (i.e., solid substrate behavior) is one of the critical factors that dictates wettings, and thereby the interfacial area. The dynamic contact angle (DCA) was considered in order to explore the effects of contact angle hysteresis on the interfacial area. DCA has more pronounced impact on the interfacial area for a solvent possessing a higher value of surface tension and equilibrium contact angle. The interfacial area shows temporal undulation and does not achieve a pseudo steady state due to the capillary force. In contrary, the interfacial area gets a net value for a solvent having low surface tension value. Further, specification of the static contact angle at the solid substrate shows the least value of the interfacial area. We also extensively studied the effect of the initial sheet condition (dry vs wet) on the interfacial area. The initially wetted sheets show slightly higher value of the interfacial area as compared to the initially dry sheets at a fixed flow rate for a solvent having high surface tension value. Wetting hysteresis decreases with increasing liquid loads. On the other hand, wetting hysteresis does not occur for a solvent having value of low surface tension and equilibrium contact angle.

structured packings, dynamic contact angle, interf↗
DOE OSTI2021

Coupling morphological and magnetic anisotropy for assembling tetragonal colloidal crystals

Morphological and magnetic anisotropy can be combined in colloidal assembly to create unconventional secondary structures. We show here that magnetite nanorods interact along a critical angle, depending on their aspect ratios and assemble into body-centered tetragonal colloidal crystals. Under a magnetic field, size-dependent attractive and repulsive domains develop on the ends and center of the nanorods, respectively. Our joint experiment-computational multiscale study demonstrates the presence of a critical angle in the attractive domain, which defines the equilibrium bonding states of interacting rods and leads to the formation of non–close-packed yet hard-contact tetragonal crystals. Small-angle x-ray scattering measurement attributes the perfect tetragonal phase to the slow assembly kinetics. The crystals exhibit brilliant structural colors, which can be actively tuned by changing the magnetic field direction. These highly ordered frameworks and well-defined three-dimensional nanochannels may offer new opportunities for manipulating nanoscale chemical transformation, mass transportation, and wave propagation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Additively manufactured strain sensors for in-pile applications

Accurate, real-time monitoring of strain in fuel, cladding, and structural components of nuclear reactors is critical to better understand radiation induced phenomena during reactor tests and operations. The data provided is crucial to verify physics-based, multiscale modeling and simulation efforts, which aim to shorten the timeline for the development of new nuclear materials. Resistive strain gauges have limited performance during in-pile experiments due to the harsh operating conditions and limited physical space between fuel and cladding components. In this work, aerosol jet printing using silver nanoparticle inks was used to fabricate interdigitated electrode capacitive strain gauges on aluminum alloy 6061 tensile specimens. Here to simulate the temperatures of a traditional light water reactor, the capacitive strain gauges were tested with a mechanical test frame up to 300 °C and compared to commercially available bondable resistive strain gauges. The printed capacitive strain gauges exhibited a gauge factor of 1.0 and showed higher reproducibility and predictability of strain sensing performance than the resistive strain gauge. The results demonstrate the potential of aerosol jet printing to fabricate strain sensors with predictable performance and reduced invasiveness for high-temperature applications with confined spacing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From ionic clusters dynamics to network constraints in ionic polymer solutions

Physical networks formed by ionizable polymers with ionic clusters as crosslinks are controlled by coupled dynamics that transcend from ionic clusters through chain motion to macroscopic response. Here, the coupled dynamics, across length scales, from the ionic clusters to the networks in toluene swollen polystyrene sulfonate networks, were directly correlated, as the electrostatic environment of the physical crosslinks was altered. The multiscale insight is attained by coupling neutron spin echo measurements with molecular dynamics simulations, carried out to times typical of relaxation of polymers in solutions. The experimental dynamic structure factor is in outstanding agreement with the one calculated from computer simulations, as the networks are perturbed by elevating the temperature and changing the electrostatic environment. In toluene, the long-lived clusters remain stable over hundreds of ns across a broad temperature range, while the polymer network remains dynamic. In conclusion, though the size of the clusters changes as the dielectric constant of the solvent is modified through the addition of ethanol, they remain stable but morph, enhancing the polymer chain dynamics.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Fast Particle Methods for Multiscale Phenomena Simulations

We are developing particle methods oriented at improving computational modeling capabilities of multiscale physical phenomena in : (i) high Reynolds number unsteady vortical flows, (ii) particle laden and interfacial flows, (iii)molecular dynamics studies of nanoscale droplets and studies of the structure, functions, and evolution of the earliest living cell. The unifying computational approach involves particle methods implemented in parallel computer architectures. The inherent adaptivity, robustness and efficiency of particle methods makes them a multidisciplinary computational tool capable of bridging the gap of micro-scale and continuum flow simulations. Using efficient tree data structures, multipole expansion algorithms, and improved particle-grid interpolation, particle methods allow for simulations using millions of computational elements, making possible the resolution of a wide range of length and time scales of these important physical phenomena.The current challenges in these simulations are in : [i] the proper formulation of particle methods in the molecular and continuous level for the discretization of the governing equations [ii] the resolution of the wide range of time and length scales governing the phenomena under investigation. [iii] the minimization of numerical artifacts that may interfere with the physics of the systems under consideration. [iv] the parallelization of processes such as tree traversal and grid-particle interpolations We are conducting simulations using vortex methods, molecular dynamics and smooth particle hydrodynamics, exploiting their unifying concepts such as : the solution of the N-body problem in parallel computers, highly accurate particle-particle and grid-particle interpolations, parallel FFT's and the formulation of processes such as diffusion in the context of particle methods. This approach enables us to transcend among seemingly unrelated areas of research.

Koumoutsakos, P.↗
DOE OSTI2021

Applying Time-Parallelization to Turbulent Flows

Parallelization of the temporal domain is explored for the solution of turbulent flows. Multigrid reduction-in-time (MGRIT) is used to advance the large-scale fluid dynamics in time sequentially on the coarsest space-time grid but propagate the information in time parallel on all other levels. The goal of this process is to accurately and efficiently resolve the coarse-scale turbulence structure and use that to drive the fine-scales of the turbulent flow. The extra forcing from nonlinear multigrid facilitates the coupling and interaction between fine and coarse scales, through which the multiscale nonlinear physics is properly captured. Adaptive mesh refinement is employed to finely resolve only the regions with strong gradients, which provides further computational efficiency. The underlying computational fluid dynamics solver is a fourth-order finite-volume scheme with the standard 4-stage Runge-Kutta method. An advanced approach is devised and implemented to enable MGRIT to solve highly turbulent flows successfully. Furthermore, the method is applied to solve a Taylor-Green vortex problem and a doubleshear-layer turbulent mixing flow. Results are promising, validating that MGRIT with the filtering approach has the potential to efficiently solve general turbulent flows.

Computational Fluid Dynamics↗
NASA NTRSDate not supplied

Nearfield Anisotropic Mesh Adaptivity for the Third AIAA Sonic Boom Workshop

The Third AIAA Sonic Boom Workshop provides a unique opportunity to verify nearfield Computational Fluid Dynamics (CFD) tools. The workshop gathered nearfield CFD pressures from families of Mach-aligned, manually-tailored meshes on the C608 Low Boom Flight Test Demonstrator and the shock-plume interaction wind tunnel model. Here two classical adaptive strategies, multiscale and goal-oriented, are compared to the results obtained on tailored grids. The multiscale strategy is implemented independently in two separate toolsets. Details of the adapted mesh density are shown that resolve the complex interaction of boundary layers, shocks, expansions, and vortical structures. Mesh convergence of nearfield pressure signatures and their integral is shown. These detailed comparisons between adapted and manually-tailored meshes and independent implementations of mesh adaptation demonstrate the readiness of these methods for controlling the discretization error of nearfield sonic boom predication.

Julien Vanharen↗
DOE OSTI2024

Determining the Crosslinking and Degradation Reaction Kinetics in Photovoltaic Encapsulants Using Accelerated Aging: Preprint

Degradation of photovoltaic (PV) module encapsulant mechanical characteristics that lead to embrittlement and delamination remains a cause of failure in solar installations. A multiscale reliability model based on detailed molecular degradation reaction kinetics was previously published, connecting the encapsulant mechanical properties (elastic modulus, yield strength, and adhesion energy) to the degraded molecular structure and interfacial bond density to adjacent solar cell and glass substrates. The model, developed primarily for poly(ethylene-co-vinyl acetate) (EVA) encapsulants, remains to be experimentally validated. Determining the degradation and crosslinking kinetics of alternative encapsulants, such as polyolefin elastomer (POE) and EVA/POE/EVA composites (EPE), can further generalize the model. Importantly, the activation energy for crosslinking of fully cured PV encapsulant products from temperature or UV is presently unknown or unavailable. In this work, we subject EVA, POE, and EPE encapsulants to a set of accelerated aging conditions, varying the temperature, UV intensity, and relative humidity. We use DSC, FTIR, and Soxhlet extraction (gel content) to characterize the encapsulants' changing molecular structure. This allows for determination of the photochemical degradation and crosslinking kinetics of the encapsulants. Preliminary results show an increase in gel content (crosslinking) and a decrease in crystallinity of EVA, POE, and EPE encapsulants under hot-aerobic (90 deg C, 22% RH) and hot-anaerobic (90oC, sealed in N2 air) accelerated aging, even in the absence of UV and crosslinking initiating agents. For a least squares regression with an assumed first-order crosslinking kinetics, the crosslinking rate parameters were computed for the three encapsulants under hot-aerobic and hot-anaerobic aging conditions. FTIR analysis showed insignificant encapsulant degradation for hot-aerobic and hot-anaerobic aging, demonstrating the critical role of UV and moisture in accelerating degradation. Aging conditions with UV exposure and elevated humidity are presently in progress.

adhesion↗
DOE OSTI2021

Development of a Filtered CFD-DEM Drag Model with Multiscale Markers Using an Artificial Neural Network and Nonlinear Regression

Here, the accuracy of coarse-grained Euler-Lagrangian simulations of fluidized beds heavily depends on the mesoscale drag models to account for the influences of the unresolved sub-grid structures. Traditional filtered drag models are regressed with mesoscale markers such as voidage and slip velocities. In this research, a filtered drag was regressed with both mesoscale and macro-scale markers using fine grid Computational Fluid Dynamics - Discrete Element Method (CFD-DEM) simulations. The traditional non-linear regression method was compared with machine learning regression using an Artificial Neural Network (ANN) implemented in PyTorch and coupled with MFiX. The new drag showed higher accuracy than the Wen-Yu drag and another filtered drag derived from the two-fluid model. The nonlinear regression shows slightly better results than ANN regression in cases with similar R 2 values. The utilization of the gas inlet velocity as an additional macro-scale marker reduced the errors by up to 55.3% in the tested cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows: Minimization of Delta * B Numerical Error - II

The generalization of a class of low-dissipative high order filter finite difference schemes for long time wave propagation of shock/turbulence/combustion compressible viscous gas dynamic flows to compressible MHD equations for structured curvilinear grids has been developed. The new scheme consists of a divergence free preserving high order spatial base scheme with a filter approach which can be divergence-free preserving depending on the type of filter operator being used, the method of applying the filter step, and the type of flow problem to be considered. Several variants of the filter approach that cater to different flow types are proposed. These filters provide a natural and efficient way for the minimization of the divergence of the magnetic field (Delta * B) numerical error in the sense that no standard divergence cleaning is required. Performance evaluation of these variants, and the key role that the proper treatment of their corresponding numerical boundary conditions can play will be illustrated. Many levels of grid refinement and detailed comparison with several commonly used compressible MHD shock-capturing schemes will be sought. For certain MHD 2-D test problems, divergence free preservation of the magnetic fields of these filter schemes has been achieved.

Sjoegreen, Bjoern↗
DOE OSTI2026

The evolution of coal porosity during pyrolysis

Gasification of coal, municipal waste, or other organic materials is a potential hydrogen source that entails complex thermal decomposition and transport processes. This study provides a multiscale analysis of these processes for sub-bituminous (Usibelli, Healy, Alaska) and lignite (Center, North Dakota) coals and provides data useful for process design. The chemistry, mineralogy, and pore structures of pyrolyzed coal and their evolution with thermal decomposition are discussed. Samples pyrolyzed at 200–1000 °C were analyzed by small-angle neutron scattering; ultra-small, small-, and wide-angle X-ray scattering; and other complementary techniques. Scanning electron microscopy showed new pores in the high-temperature-pyrolyzed material. Upon heating, the coals became progressively denser, and the concentration of hydrogen decreased. Changes in pore volume fell into three temperature ranges: an initial, low-temperature range that, for the Usibelli coal, involved an increase in overall porosity; a mid-temperature range associated with pore volume loss; and a high-temperature range associated with significant porosity increase and char formation. This transformation was paralleled by changes in fractal dimension and correlation length. The higher the pyrolysis temperature the greater the small-pore-volume fraction and overall surface area became. Pyrolysis increased the lateral size of coal crystallites, decreased the amorphous fraction, and increased the aromatics fraction and overall coal rank. Comparisons of neutron and X-ray scattering data and subsequent water uptake studies showed that pre-dried coals can re-hydrate relatively rapidly upon exposure to air, which can significantly affect the porosity calculated from small-angle-scattering data. Fits to the cumulative porosity curves provide a method for modeling the physical and chemical transformation of hydrogen-containing feedstock during gasification.

Anovitz, Lawrence {Larry} [ORNL] (ORCID:0000000226↗
DOE OSTI2026

Substitution-Mediated Calcination of Nickel-Based Cathodes: Decoupling Lithiation and Crystallization

Nickel-based layered cathodes such as LiNiO 2 offer high energy density for lithium-ion batteries, yet improvements in cycling performance and safety are required for practical use–often achieved through manganese and cobalt substitution as in LiNi 0.80 Mn 0.10 Co 0.10 O 2 (NMC811). However, how such substitution impacts calcination, the key process that governs lithiation, structural ordering, crystallization, and ultimately the resulting material properties, remains unclear. Here, in this study, we investigate substitution-mediated calcination dynamics in NMC811 compared to LiNiO 2 using multiscale-correlated in situ spectroscopy and atomistic-to-mesoscale modeling. While both systems progress through the same sequence of intermediates toward the thermodynamically favored layered phase, NMC811 exhibits an earlier onset of layering, concurrent with hydroxide decomposition followed by sluggish crystallization. Modeling reveals that Mn and Co lower the energy barrier for lithium incorporation and ordering but increase the penalty for interlayer gliding, thereby slowing crystal growth at elevated temperatures. This substitution-mediated decoupling of lithiation and crystallization explains the fine-grained microstructure observed in NMC811 versus coarsened particles in LiNiO 2 and establishes a mechanistic framework for predictive microstructure engineering of Ni-based cathodes.

Calcination↗
DOE OSTI2026

Full Waveform Inversion Tomography for Improved Seismic Waveform Simulations and Lithospheric Structure of Northwest China and Surrounding Regions

We report a new model of three-dimensional (3D) anisotropic seismic wavespeed structure of the lithospheric of northwestern China, western Mongolia and east }|ern Kazakhstan from full waveform inversion tomography using openly available broadband data. To investigate the efficacy of a conservative multiscale inversion methodology, we used a simple isotropic starting model.

58 GEOSCIENCES↗
DOE OSTI2026

Directing Assembly of Mesoscale Multi‐Shell Morphologies of DNA Origami Crystals

Nature builds hierarchically ordered materials, such as seashells, wood, and bones, through spatially and temporally regulated growth. Mimicking such a level of control in synthetic systems remains challenging, particularly in achieving multiscale organizations with prescribed nanoscale arrangements and desired material morphologies. In this study, we introduce a DNA-based self-assembly strategy for constructing diverse multi-shell mesoscale morphologies from nanoscale lattices, enabling prescribed structural, and compositional 3D material patterns. Using DNA origami frames as modular monomers, we direct anisotropic epitaxial growth through addressable DNA frame binding motifs and encapsulate nanoparticles (NPs) in desired 3D patterns. Sequential monomer addition under thermodynamically favorable conditions enables shell growth through heterogeneous nucleation while minimizing unwanted homogeneous nucleation. Here, we demonstrate that DNA-encoded addressability enables epitaxial shell growth along specific lattice directions, yielding crystals with multilayered mesoscale organization, including tube-like (sushi roll) and plate-like (macaron) morphologies. Shell-specific NP configurations and compositions are achieved through addressable and differentiated placement of NPs within each shell, as validated by small-angle x-ray scattering and cross-sectional scanning transmission electron microscopy. We further demonstrate addressable NP release and reveal that shells modulate release kinetics. Together, these findings establish a platform for fabricating DNA origami crystals with programmable mesoscale morphologies, nanoscale structure, composition, and transport properties.

3D patterning↗
DOE OSTI2023

CEGANN: Crystal Edge Graph Attention Neural Network for multiscale classification of materials environment

Abstract We introduce Crystal Edge Graph Attention Neural Network (CEGANN) workflow that uses graph attention-based architecture to learn unique feature representations and perform classification of materials across multiple scales (from atomic to mesoscale) and diverse classes ranging from metals, oxides, non-metals to hierarchical materials such as zeolites and semi-ordered mesophases. CEGANN can classify based on a global, structure-level representation such as space group and dimensionality (e.g., bulk, 2D, clusters, etc.). Using representative materials such as polycrystals and zeolites, we demonstrate its transferability in performing local atom-level classification tasks, such as grain boundary identification and other heterointerfaces. CEGANN classifies in (thermal) noisy dynamical environments as demonstrated for representative zeolite nucleation and growth from an amorphous mixture. Finally, we use CEGANN to classify multicomponent systems with thermal noise and compositional diversity. Overall, our approach is material agnostic and allows for multiscale feature classification ranging from atomic-scale crystals to heterointerfaces to microscale grain boundaries.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Multiscale Studies of the Three-Dimensional Dayside X-Line

We review recent experience from the Cluster, Double Star, and THEMIS missions for lessons that apply to the upcoming Magnetospheric Multiscale Mission (MMS) being developed for launch in 2014. On global scales, simulation and statistical studies lead to mean congurations of dayside reconnection, implying specific relative alignments of the inflow magnetic fields and X-line, with implications for MMS operations designed to maximize the number of close encounters with the diffusion region. At intermediate MHD-to-ion scales, reconstruction of features created by one or two X-lines have developed to the point where data from a cluster of spacecraft can determine their temporal trends and the approximate three-dimensional X-line structure. Recent petascale particle-in-cell (PIC) simulations of reconnection encompass three spatial dimensions with excellent resolution, and make striking predictions of electron scale physics that creates complex interacting flux ropes under component reconnection. High time resolution measurements from MMS will determine the detailed electron scale kinetics embedded within the global and MHDion scale contexts. These developments will lead to the refinement of our three-dimensional multiscale picture of reconnection, yielding improved understanding of the global, MHD, and local physics controlling the onset or quenching, variability, and mean rate of reconnection. This in turn will enable improved predictability of the structural features created by transient reconnection, and their space weather consequences.

Reconnection↗
DOE OSTI2023

CROCUS Sodar Measurements of Lower Atmospheric Wind Profiles at Argonne Testbed for Multiscale Observational Science (ATMOS) Site

The Scintec MFAS Sodar (Multiple-Frequency Acoustic Sounder) is an autonomous, ground-based acoustic remote sensing system designed to measure vertical profiles of horizontal wind speed, wind direction, and vertical velocity in the lower atmosphere. The instrument transmits sequences of acoustic pulses and detects the Doppler-shifted sound waves backscattered by small-scale temperature and velocity fluctuations caused by atmospheric turbulence. From these Doppler shifts, the system derives three-dimensional wind vectors by combining radial velocities from multiple beam orientations.The MFAS Sodar operates with a first usable range gate beginning at approximately 30 m above ground level and a configurable vertical resolution of 10 m. Under favorable acoustic conditions, the system provides wind profiles extending up to 600 m above ground level. Measurements are processed into 15-minute averaged profiles containing wind speed, direction, vertical velocity, and diagnostic quantities such as signal-to-noise ratio and echo strength.This dataset was collected at the Argonne Testbed for Multiscale Observational Science (ATMOS) facility in Lemont, Illinois, as part of DOE's CROCUS Urban Integrated Field Laboratory (UIFL) initiative. The purpose of these observations is to characterize the vertical wind structure and boundary-layer evolution across the urban–suburban gradient of the greater Chicago region. In particular, these data are intended to improve understanding of how local meteorology, such as lake-breeze penetration, nocturnal jets, and daytime mixing, varies between the densely built urban core and the suburban periphery. The MFAS observations provide critical context for evaluating high-resolution model simulations and for integrating with complementary lidar, radar, and in-situ meteorological measurements within the broader CROCUS UIFL network.All data are archived in NetCDF (Network Common Data Form) format and include wind and diagnostic parameters. The files can be accessed and analyzed using standard software that supports NetCDF, such as Python (e.g., xarray, netCDF4), MATLAB, R (e.g., ncdf4, raster), or Panoply (NASA’s NetCDF visualization application).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2009

The Magnetospheric Multiscale Missions Fast Plasma Investigations Dual Electron Spectrometer Development

The Magnetospheric Multiscale mission (MMS) is designed to examine magnetic reconnection that occurs on both the Earths dayside magnetopause and in the magnetotail region on Earths night side. In order to resolve fine structures of the three dimensional electron distributions in both regions, the Fast Plasma Investigation's (FPI) Dual Electron Spectrometer (DES) is designed to measure electron distributions with a time resolution of 30 ms. In order to achieve this unprecedented sampling rate, the DES will have eight individual spectrometers each sampling 180 x 45 degree sections of the sky. Because of the field of view limitations of top hat analyzers, each spectrometer will use electro-static deflectors to change its look direction. The engineering model of the DES has been fabricated and tested. We will present the results of measurements for fields of view, angular FVVHM responses, dE/E, analyzer constant, and geometric factors for all deflection states. We will compare these results to simulation results and discuss causes of the response variations.

Shappirio, M.↗