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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 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Relating microstructure to defect behavior in AA6061 using a combined computational and multiscale electron microscopy approach

In this paper, a multiscale electron microscopy-based approach is applied to understanding how different aspects of the microstructure in a notched AA6061-T6, including grain boundaries, triple junctions, and intermetallic particles, promote localized dislocation accumulation as a function of applied tensile strain and depth from the sample surface. Experimental measurements and crystal plasticity simulations of dislocation distributions as a function of distance from specified microstructural features both showed preferential dislocation accumulation near intermetallic particles relative to grain boundaries and triple junctions. High resolution electron backscatter diffraction and site-specific transmission electron microscopy characterization showed that high levels of dislocation accumulation near intermetallic particles led to the development of an ultrafine sub-grain microstructure, indicative of a much higher level of local plasticity than predicted from the coarser measurements and simulations. In addition, high resolution measurements in front of a crack tip suggested a compounding influence of intermetallic particles and grain boundaries in dictating crack propagation pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Energy transfer and scale dynamics in 2D and 3D laser-driven jets

We demonstrate a methodology for diagnosing the multiscale dynamics and energy transfer in complex HED flows with realistic driving and boundary conditions. The approach separates incompressible, compressible, and baropycnal contributions to energy scale-transfer and quantifies the direction of these transfers in (generalized) wavenumber space. We use this to compare the kinetic energy (KE) transfer across scales in simulations of 2D axisymmetric vs fully 3D laser-driven plasma jets. Using the FLASH code, we model a turbulent jet ablated from an aluminum cone target in the configuration outlined. We show that, in addition to its well known bias for underestimating hydrodynamic instability growth, 2D modeling suffers from significant spurious energization of the bulk flow by a turbulent upscale cascade. In 2D, this arises as vorticity and strain from instabilities near the jet's leading edge transfer KE upscale, sustaining a coherent circulation that helps propel the axisymmetric jet farther (⁠ ≈25% by 3.5 ns) and helps keep it collimated. In 3D, the coherent circulation and upscale KE transfer are absent. Here, the methodology presented here may also help with inter-model comparison and validation, including future modeling efforts to alleviate some of the 2D hydrodynamic artifacts highlighted in this study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Accurate chemical master equation solution using multi-finite buffers

Here, the discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state space by $O(n!)$, exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Lower length scale model for palladium attack of silicon carbide in TRISO fuel

TRistructural ISOtropic (TRISO) particle fuels rely on silicon carbide (SiC) as the primary barrier for metallic fission product (FP) release. Palladium (Pd) generated by fission degrades the SiC layer, resulting in the formation of lamellar layers of palladium silicides (PdxSi) and carbon (C) perpendicular to the direction of attack. The Pd attack has been hypothesized to be responsible for failure of the SiC layer and enhance FP release. To better understand and quantify Pd attack of SiC in TRISO particles, a multiscale, mechanistic model of Pd transport is being developed by the NEAMS program. Previous work provided an initial hypothesis for modeling lamellar microstructure formation in SiC due to Pd attack using a phase-field model. The work described in this report builds on the previous model by using molecular dynamics (MD) simulations to parameterize the phase-field model kinetics, and build a reduced order model in BISON using the improved mesoscale Pd penetration model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2012

Effects of Subscale Size and Shape on Global Energy Dissipation in a Multiscale Model of a Fiber-Reinforced Composite Exhibiting Post-Peak Strain Softening Using Abaqus and FEAMAC

A mesh objective crack band model is implemented in the generalized method of cells (GMC) micromechanics model to predict failure of a composite repeating unit cell (RUC). The micromechanics calculations are achieved using the MAC/GMC core engine within the ImMAC suite of micromechanics codes, developed at the NASA Glenn Research Center. The microscale RUC is linked to a macroscale Abaqus/Standard finite element model using the FEAMAC multiscale framework (included in the ImMAC suite). The effects of the relationship between the characteristic length of the finite element and the size of the microscale RUC on the total energy dissipation of the multiscale model are investigated. A simple 2-D composite square subjected to uniaxial tension is used to demonstrate the effects of scaling the dimensions of the RUC such that the length of the sides of the RUC are equal to the characteristic length of the finite element. These results are compared to simulations where the size of the RUC is fixed, independent of the element size. Simulations are carried out for a variety of mesh densities and element shapes, including square and triangular. Results indicate that a consistent size and shape must be used to yield preserve energy dissipation across the scales.

Pineda, Evan, J.↗
DOE OSTI2018

On Multiple Hall-Like Electron Currents and Tripolar Guide Magnetic Field Perturbations During Kelvin-Helmholtz Waves

Two magnetopause current sheet crossings with tripolar guide magnetic field signatures were reported by multiple Magnetosphere Multiscale (MMS) spacecraft during Kelvin-Helmholtz wave activity. The two out-of-plane magnetic field depressions of the tripolar guide magnetic field are largely supported by the observed in-plane electron currents, which are reminiscent of two clockwise Hall current loop systems. A comparison with a three-dimensional kinetic simulation of Kelvin-Helmholtz waves and vortex-induced reconnection indicates that MMS likely encountered the two Hall magnetic field depressions on either side of a magnetic reconnection X-line. Moreover, MMS observed an out-of-plane current reversal and a corresponding in-plane magnetic field rotation at the center of one of the current sheets, suggesting the presence of two adjacent flux ropes. The region inside one of the ion-scale flux ropes was characterized by an observed decrease of the total magnetic field, a strong axial current, and significant enhancements of electron density and parallel electron temperature. The flux rope boundary was characterized by currents opposite this axial current, strong in-plane and converging electric fields, parallel electric fields, and weak electron-frame Joule dissipation. These return current region observations may reflect a need to support the axial current rather than representing local reconnection signatures in the absence of any exhausts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Relativistic Electron Increase During Chorus Wave Activities on the 6–8 March 2016 Geomagnetic Storm

There was a geomagnetic storm on 6–8 March 2016, in which Van Allen Probes A and B separated by ~2.5 h measured increase of relativistic electrons with energies approximately several hundred keV to 1 MeV. Simultaneously, chorus waves were measured by both Van Allen Probes and Magnetospheric Multiscale (MMS) mission. Some of the chorus elements were rising tones, possibly due to nonlinear effects. In this paper, these measurements are compared with a nonlinear theory of chorus waves incorporating the inhomogeneity ratio and the field equation. From this theory, a chorus wave profile in time and one-dimensional space is simulated. Test particle calculations are then performed in order to examine the energization rate of electrons. Some electrons are accelerated, although more electrons are decelerated. Finally, the measured time scale of the electron increase is inferred to be consistent with this nonlinear theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

1CPN: A coarse-grained multi-scale model of chromatin

A central question in epigenetics is how histone modifications influence the 3D structure of eukaryotic genomes and, ultimately, how this 3D structure is manifested in gene expression. The wide range of length scales that influence the 3D genome structure presents important challenges; epigenetic modifications to histones occur on scales of angstroms, yet the resulting effects of these modifications on genome structure can span micrometers. There is a scarcity of computational tools capable of providing a mechanistic picture of how molecular information from individual histones is propagated up to large regions of the genome. In this work, a new molecular model of chromatin is presented that provides such a picture. This new model, referred to as 1CPN, is structured around a rigorous multiscale approach, whereby free energies from an established and extensively validated model of the nucleosome are mapped onto a reduced coarse-grained topology. As such, 1CPN incorporates detailed physics from the nucleosome, such as histone modifications and DNA sequence, while maintaining the computational efficiency that is required to permit kilobase-scale simulations of genomic DNA. The 1CPN model reproduces the free energies and dynamics of both single nucleosomes and short chromatin fibers, and it is shown to be compatible with recently developed models of the linker histone. It is applied here to examine the effects of the linker DNA on the free energies of chromatin assembly and to demonstrate that these free energies are strongly dependent on the linker DNA length, pitch, and even DNA sequence. In conclusion, the 1CPN model is implemented in the LAMMPS simulation package and is distributed freely for public use.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Reaction-induced departures from continuum Navier–Stokes turbulence

Reactive hydrodynamic turbulence is an inherently multiscale phenomenon, characterized by the separation between energy-containing, viscous, and molecular length and time scales. The separation between the viscous scale (the Kolmogorov scale) and the molecular mean free path ostensibly justifies a macroscopic description of reactive turbulence via the Navier–Stokes (NS) equations. However, here we use molecular-level simulations to demonstrate that exothermic bimolecular reactions can cause the NS description of turbulence to break down in the near-continuum regime. Sufficiently energetic heat-releasing reactive collisions strongly distort the Maxwell–Boltzmann velocity distribution function, modifying not only the macroscopic chemical rate law but the kinetic-energy-transfer processes as well. This translational nonequilibrium ultimately introduces significant departures from the NS description in the kinetic energy spectra at scales orders of magnitude larger than both the molecular mean free path and the Kolmogorov length scale. These departures prove substantial enough to meaningfully alter integrated quantities, including the overall turbulence kinetic energy itself.

molecular gas dynamics↗
DOE OSTI2021

The persistence of large scale structures. Part I. Primordial non-Gaussianity

Abstract We develop an analysis pipeline for characterizing the topology of large scale structure and extracting cosmological constraints based on persistent homology . Persistent homology is a technique from topological data analysis that quantifies the multiscale topology of a data set, in our context unifying the contributions of clusters, filament loops, and cosmic voids to cosmological constraints. We describe how this method captures the imprint of primordial local non-Gaussianity on the late-time distribution of dark matter halos, using a set of N-body simulations as a proxy for real data analysis. For our best single statistic, running the pipeline on several cubic volumes of size 40 (Gpc/h) 3 , we detect f NL loc =10 at 97.5% confidence on ~ 85% of the volumes. Additionally wetest our ability to resolve degeneracies betweenthe topological signature of f NL loc and variation of σ 8 and argue that correctly identifying nonzero f NL loc in this case is possible via an optimal template method. Our method relies on information living at $\mathcal{O}$(10) Mpc/h, a complementary scale with respect to commonly used methods such as the scale-dependent bias in the halo/galaxy power spectrum. Therefore, while still requiring a large volume, our method does not require sampling long-wavelength modes to constrain primordial non-Gaussianity. Moreover, our statistics are interpretable: we are able to reproduce previous results in certain limits and we make new predictions for unexplored observables, such as filament loops formed by dark matter halos in a simulation box.

Astronomy & Astrophysics↗
DOE OSTI2025

Direct Imaging of Hydrogen‐Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain

Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional (3D) dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic–Inorganic Perovskites on Macro- and Nanoscales

Progress in flexible organic electronics necessitates a full understanding of how local inhomogeneities impact electronic and ionic conduction pathways and underlie macroscopic device characteristics. In this work, we used frequency- and time-resolved macro- and nanoprobe measurements to study spatiotemporal characteristics of multiscale charge transport dynamics in a series of ternary-blended hybrid organic inorganic perovskites (HOIPs) (MA 0.95– x FA x Cs 0.05 PbI 3 ). We show that A-site cation composition defines charge transport mechanisms across broad temporal (10 2 –10 –6 s) and spatial (millimeters–picometers) scales. Ab initio molecular dynamic simulations suggest that insertion of FA results in a dynamic lattice, improved ion transport, and dipole screening. We demonstrate that correlations between macro- and nanoscale measurements provide a pathway for accessing distribution of relaxation in nanoscale polarization and charge transport dynamics of ionically conductive functional perovskites.

36 MATERIALS SCIENCE↗
NASA NTRS2020

A Multiscale Cohesive Law for Carbon Fiber Networks

Better predictive models of mechanical failure in low-weight heat shield composites would aid material certification for missions with aggressive atmospheric entry conditions. Here, we develop such a model for the rapid engineering analysis of the failure limits of phenolic impregnated carbon ablator (PICA) - a leading heat shield material whose structural component is a carbon fiber network. We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy. We then upscale this binding energy to the macroscale using a renormalization argument. The approach delivers insightful and reasonably accurate macroscale predictions that compare favorably to experiments. In application, the model is validated for a particular variety of PICA by comparison to experiment and would then be used to study design scenarios in different entry conditions.

W. SCHILL↗
DOE OSTI2019

Multiscale dendritic needle network model of alloy solidification with fluid flow

We present a mathematical formulation of a multiscale model for solidification with convective flow in the liquid phase. The model is an extension of the dendritic needle network approach for crystal growth in a binary alloy. We propose a simple numerical implementation based on finite differences and step-wise approximations of parabolic dendritic branches of arbitrary orientation. Results of the two-dimensional model are verified against reference benchmark solutions for steady, unsteady, and buoyant flow, as well as steady-state dendritic growth in the diffusive regime. Simulations of equiaxed growth under forced flow yield dendrite tip velocities within 10% of quantitative phase-field results from the literature. Finally, we perform illustrative simulations of polycrystalline solidification using physical parameters for an aluminum-10wt% copper alloy. Resulting microstructures show notable differences when taking into account natural buoyancy in comparison to a purely diffusive transport regime. The resulting model opens new avenues for computationally and quantitatively investigating the influence of fluid flow and gravity-induced buoyancy upon the selection of dendritic microstructures. Further ongoing developments include an equivalent formulation for directional solidification conditions and the implementation of the model in three dimensions, which is critical for quantitative comparison to experimental measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electron-scale Magnetic Holes Generation Driven by Whistler-to-Bernstein Mode Conversion in Fully Kinetic Plasma Turbulence

Magnetic holes (MHs) are coherent structures characterized by a strong and localized magnetic field amplitude dip, commonly observed in the heliosphere. These structures come in different sizes, from magnetohydrodynamic to kinetic scales. Subion-scale MHs are usually sustained by an electron current vortex and exhibit a strong electron temperature anisotropy, with higher temperatures perpendicular to the background magnetic field. Magnetospheric multiscale observations (MMSs) have revealed electron-scale MHs to be ubiquitous in the turbulent Earth’s magnetosheath and the solar wind, potentially playing an important role in the energy cascade and dissipation. Despite abundant observations, the origin of electron-scale MHs is still unclear and debated. In this work, we use fully kinetic simulations to investigate the role of plasma turbulence in generating electron-scale MHs. We find that the turbulence spontaneously produces electron-scale MHs via the following mechanism: first, large-scale turbulent velocity shears produce regions with high electron temperature anisotropy; these localized regions become unstable, generating oblique electron-scale whistler waves; as they propagate over the inhomogeneous turbulent background, whistler fluctuations develop an electrostatic component, turning into Bernstein-like modes; the strong electrostatic fluctuations produce current filaments that merge into an electron-scale current vortex; the resulting electron vortex locally reduces the magnetic field amplitude, finally evolving into an electron-scale MH. We show that MHs generated by this mechanism have properties consistent with MMSs and nontrivial kinetic features with a “mushroom”-shaped electron velocity distribution function. Our results have potential implications for understanding the formation and occurrence of electron-scale MHs in astrophysical turbulent and space environments, such as the Earth’s magnetosheath and the solar wind.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Multiscale modeling for fluid transport in nanosystems.

Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.

Lee, Jonathan W.↗
DOE OSTI2023

Numerical evaluation of photosensitive tracers as a strategy for separating surface and subsurface transient storage in streams

For this work, we numerically evaluated photosensitive tracers as a potential strategy for separating the effects of surface and hyporheic storage zones (SSZs and HSZs, respectively) on stream corridor transport. Correctly separating HSZ and SSZ effects is critical to estimating the hydro-biogeochemical function of a stream because HSZs and SSZs expose solutes to significantly different biogeochemical conditions, like sunlight exposure, microbial processes, and oxygen availability. Our numerical experiments used a multiscale river-corridor transport model implemented in the ATS code, which accommodates multiple storage zones with distinct travel time distributions and biogeochemical reactions. For parameter inferences, we used Bayesian inverse modeling. We found that breakthrough curves for photo-decaying tracers from day and night injection can delineate surface and hyporheic transient storage contributions, but only when interpreted jointly through a two-storage zone model. Numerical experiments that used only daytime injection or interpreted breakthrough curves with a single storage zone model yielded good fit to breakthrough curves, but parameter estimates were biased and controlling processes misattributed, examples of good model fits for the wrong reasons. Using those biased parameter estimates in reactive transport simulations resulted in significantly different projections of denitrification, which underscores the potential for stream function to be mischaracterized if tracer tests are interpreted through an inappropriately simplified model for transient storage. More generally, this study highlights the role of modeling in evaluating the experimental design and identifying the potential of system mischaracterization and its implications.

54 ENVIRONMENTAL SCIENCES↗