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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantifying the Agyrotropy of Proton and Electron Heating in Turbulent Plasmas

An important aspect of energy dissipation in weakly collisional plasmas is that of energy partitioning between different species (e.g., protons and electrons) and between different energy channels. Here we analyse pressure–strain interaction to quantify the fractions of isotropic compressive, gyrotropic, and nongyrotropic heating for each species. An analysis of kinetic turbulence simulations is compared and contrasted with corresponding observational results from Magnetospheric Multiscale Mission data in the magnetosheath. In assessing how protons and electrons respond to different ingredients of the pressure–strain interaction, we find that compressive heating is stronger than incompressive heating in the magnetosheath for both electrons and protons, while incompressive heating is stronger in kinetic plasma turbulence simulations. Concerning incompressive heating, the gyrotropic contribution for electrons is dominant over the nongyrotropic contribution, while for protons nongyrotropic heating is enhanced in both simulations and observations. Variations with plasma β are also discussed, and protons tend to gain more heating with increasing β.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2023

Quantifying the Agyrotropy of Proton and Electron Heating in Turbulent Plasmas

An important aspect of energy dissipation in weakly collisional plasmas is that of energy partitioning between different species (e.g., protons and electrons) and between different energy channels. Here we analyse pressure–strain interaction to quantify the fractions of isotropic compressive, gyrotropic, and nongyrotropic heating for each species. An analysis of kinetic turbulence simulations is compared and contrasted with corresponding observational results from Magnetospheric Multiscale Mission data in the magnetosheath. In assessing how protons and electrons respond to different ingredients of the pressure–strain interaction, we find that compressive heating is stronger than incompressive heating in the magnetosheath for both electrons and protons, while incompressive heating is stronger in kinetic plasma turbulence simulations. Concerning incompressive heating, the gyrotropic contribution for electrons is dominant over the nongyrotropic contribution, while for protons nongyrotropic heating is enhanced in both simulations and observations. Variations with plasma β are also discussed, and protons tend to gain more heating with increasing β.

Yan Yang↗
DOE OSTI2015

A Multiscale Model for the Quasi-Static Thermo-Plastic Behavior of Highly Cross-Linked Glassy Polymers

In this paper, we present experimentally validated molecular dynamics predictions of the quasi- static yield and post-yield behavior for a highly cross-linked epoxy polymer under gen- eral stress states and for different temperatures. In addition, a hierarchical multiscale model is presented where the nano-scale simulations obtained from molecular dynamics were homogenized to a continuum thermoplastic constitutive model for the epoxy that can be used to describe the macroscopic behavior of the material. Three major conclusions were achieved: (1) the yield surfaces generated from the nano-scale model for different temperatures agree well with the paraboloid yield crite- rion, supporting previous macroscopic experimental observations; (2) rescaling of the entire yield surfaces to the quasi-static case is possible by considering Argon’s theoretical predictions for pure compression of the polymer at absolute zero temperature; (3) nano- scale simulations can be used for an experimentally-free calibration of macroscopic con- tinuum models, opening new avenues for the design of materials and structures through multi-scale simulations that provide structure-property-performance relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple kinetic factors simultaneously. To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage. In the absence of pitting, we identify three distinct voltage regimes, which are kinetically dominated by oxide growth, dissolution, and competitive dissolution and reprecipitation. Evolving compositional gradients and oxide thickness are revealed, including a transition between a metastable Ni-Cr mixed oxide and a thick, porous Ni-dominated oxide. Beyond elucidating the underlying physics, we highlight the need for competing kinetics in models to properly predict the transition from passivation to corrosion. Our results provide a key step towards co-design of alloy composition alongside environmental conditions for sustainable use across a variety of critical energy and infrastructure applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized here a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Lattice-level observation of the elastic-to-plastic relaxation process with subnanosecond resolution in shock-compressed Ta using time-resolved in situ Laue diffraction

We report direct lattice level measurements of plastic relaxation kinetics through time-resolved, in-situ Laue diffraction of shock-compressed single-crystal [001] Ta at pressures of 27-210 GPa. For a 50 GPa shock, a range of shear strains is observed extending up to the uniaxial limit for early data points (<0.6 ns) and the average shear strain relaxes to a near steady state over ~1 ns. For 80 and 125 GPa shocks, the measured shear strains are fully relaxed already at 200 ps, consistent with rapid relaxation associated with the predicted threshold for homogeneous nucleation of dislocations occurring at shock pressure ~65 GPa. The relaxation rate and shear stresses are used to estimate the dislocation density and these quantities are compared to the Livermore Multiscale Strength model as well as various molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Novel Fault Diagnosis Approach for Rolling Bearing Based on CWT and Adaptive Sparse Representation

Extraction and enhancement of weak impulse signature is the key of rolling bearing fault prognostics in which case the features are often weak and covered by noise. Tunable Q-factor wavelet transform (TQWT), as an emerging wavelet construction theory developed in a frequency domain explicitly, has the advantages of matching with the specific oscillation behavior of signal components. In this article, an adaptive sparse representation (ASR) method is proposed, which integrates the sparse code shrinkage (SCS) and parameter optimization into TQWT. However, direct application of ASR is difficult to extract fault signatures at the early stage or low-speed operation due to weak fault symptoms and background noise. A novel fault diagnosis strategy based on continuous wavelet transform (CWT) and ASR is investigated. CWT owns significant advantages on multiscale subdivision and weak signal detection. The results of simulated and experimental vibration signal analyses verify the effectiveness of the proposed method in accurately extracting weak impulse features from the noise environment.

Yuan, Xing↗
NASA NTRS2007

Maneuver Recovery Analysis for the Magnetospheric Multiscale Mission

The use of spacecraft formations creates new and more demanding requirements for orbit determination accuracy. In addition to absolute navigation requirements, there are typically relative navigation requirements that are based on the size or shape of the formation. The difficulty in meeting these requirements is related to the relative dynamics of the spacecraft orbits and the frequency of the formation maintenance maneuvers. This paper examines the effects of bi-weekly formation maintenance maneuvers on the absolute and relative orbit determination accuracy for the four-spacecraft Magnetospheric Multiscale (MMS) formation. Results are presented from high fidelity simulations that include the effects of realistic orbit determination errors in the maneuver planning process. Solutions are determined using a high accuracy extended Kalman filter designed for onboard navigation. Three different solutions are examined, considering the effects of process noise and measurement rate on the solutions.

Volle, Michael↗
NASA NTRS2007

Maneuver Recovery Analysis for the Magnetospheric Multiscale Mission

The use of spacecraft formations creates new and more demanding requirements for orbit determination accuracy. In addition to absolute navigation requirements, there are typically relative navigation requirements that are based on the size or shape of the formation. The difficulty in meeting these requirements is related to the relative dynamics of the spacecraft orbits and the frequency of the formation maintenance maneuvers. This paper examines the effects of bi-weekly formation maintenance maneuvers on the absolute and relative orbit determination accuracy for the four-spacecraft Magnetospheric Multiscale (MMS) formation. Results are presented from high fidelity simulations that include the effects of realistic orbit determination errors in the maneuver planning process. Solutions are determined using a high accuracy extended Kalman filter designed for onboard navigation. Three different solutions are examined, considering the effects of process noise and measurement rate on the solutions.

Gramling, Cheryl↗
NASA NTRS2023

Impacts of Estimated Plume Rise on PM 2.5 Exceedance Prediction During Extreme Wildfire Events: A Comparison of Three Schemes (Briggs, Freitas, and Sofiev)

Plume height plays a vital role in wildfire smoke dispersion and the subsequent effects on air quality and human health. In this study, we assess the impact of different plume rise schemes on predicting the dispersion of wildfire air pollution and the exceedances of the National Ambient Air Quality Standards (NAAQS) for fine particulate matter (PM 2.5 ) during the 2020 western United States wildfire season. Three widely used plume rise schemes (Briggs, 1969; Freitas et al., 2007; Sofiev et al., 2012) are compared within the Community Multiscale Air Quality (CMAQ) modeling framework. The plume heights simulated by these schemes are comparable to the aerosol height observed by the Multi-angle Imaging SpectroRadiometer (MISR) and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO). The performance of the simulations with these schemes varies by fire case and weather conditions. On average, simulations with higher plume injection heights predict lower aerosol optical depth (AOD) and surface PM 2.5 concentrations near the source region but higher AOD and PM 2.5 in downwind regions due to the faster spread of the smoke plume once ejected. The 2-month mean AOD difference caused by different plume rise schemes is approximately 20 %–30 % near the source regions and 5 %–10 % in the downwind regions. Thick smoke blocks sunlight and suppresses photochemical reactions in areas with high AOD. The surface PM 2.5 difference reaches 70 % on the West Coast of the USA, and the difference is lower than 15 % in the downwind regions. Moreover, the plume injection height affects pollution exceedance (>35 µg m−3) predictions. Higher plume heights generally produce larger downwind PM 2.5 exceedance areas. The PM 2.5 exceedance areas predicted by the three schemes largely overlap, suggesting that all schemes perform similarly during large wildfire events when the predicted concentrations are well above the exceedance threshold. At the edges of the smoke plumes, however, there are noticeable differences in the PM 2.5 concentration and predicted PM 2.5 exceedance region. For the whole period of study, the difference in the total number of exceedance days could be as large as 20 d in northern California and 4 d in the downwind regions. This disagreement among the PM 2.5 exceedance forecasts may affect key decision-making regarding early warning of extreme air pollution episodes at local levels during large wildfire events.

Yunyao Li↗
DOE OSTI2016

Simulating Fragmentation and Fluid-Induced Fracture in Disordered Media Using Random Finite-Element Meshes

Fracture and fragmentation are extremely nonlinear multiscale processes in which microscale damage mechanisms emerge at the macroscale as new fracture surfaces. Numerous numerical methods have been developed for simulating fracture initiation, propagation, and coalescence. In this paper, we present a computational approach for modeling pervasive fracture in quasi-brittle materials based on random close-packed Voronoi tessellations. Each Voronoi cell is formulated as a polyhedral finite element containing an arbitrary number of vertices and faces. Fracture surfaces are allowed to nucleate only at the intercell faces. Cohesive softening tractions are applied to new fracture surfaces in order to model the energy dissipated during fracture growth. The randomly seeded Voronoi cells provide a regularized discrete random network for representing fracture surfaces. The potential crack paths within the random network are viewed as instances of realizable crack paths within the continuum material. Mesh convergence of fracture simulations is viewed in a weak, or distributional, sense. The explicit facet representation of fractures within this approach is advantageous for modeling contact on new fracture surfaces and fluid flow within the evolving fracture network. Finally, applications of interest include fracture and fragmentation in quasi-brittle materials and geomechanical applications such as hydraulic fracturing, engineered geothermal systems, compressed-air energy storage, and carbon sequestration.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Reactive chemical transport simulations of geologic carbon sequestration: Methods and applications

Chemical reaction simulations are considerably used to quantitatively assess the long-term geologic carbon sequestration (GCS), such as CO 2 sequestration capacity estimations, leakage pathway analyses, enhanced oil recovery (EOR) efficiency studies, and risk assessments of sealing formations (caprocks), wellbores, and overlying underground water resources. All these require a deep understanding of the CO 2 - associated chemical reactions. To ensure long-term, safe CO 2 sequestration in the intended formations, modeling is the only way to plausibly assess the CO 2 flow, reaction, and transport over thousands of years. This review summarizes the multiple methodologies for describing homogeneous and heterogeneous chemical reaction patterns and multiscale application examples, the recent progress and current status of chemical reaction simulations for GCS, and the impact of such simulations on geological CO2 sequestration performance. Technical gaps and future challenges are also discussed for further study. The trends and challenges of such studies include: (1) the combination of coupled chemical, mechanical, and transport processes with calibrated experiments and associated uncertainty/risk assessments; (2) enhancement of the ability to simulate detailed geophysical and geochemical equations to mimic in situ conditions; and (3) characterization of multiscale subsurface systems with detailed conceptual models and assignment of suitable boundary conditions for field-scale sequestration fields. One major gap remaining is the current lack of accurate (and scale-justified) kinetic and equilibrium chemical reaction parameters under reservoir conditions. Advanced models that couple chemical, mechanical, and transport processes with scale-justified parameters, from lab to field-scale experiments, are required for quantitative assessments of sequestration capacity and the long-term safety of GCS projects.

58 GEOSCIENCES↗
NASA NTRS2020

Magnetospheric Multiscale Observations of Earth’s Oblique Bow Shock Reformation by Foreshock Ultra-Low Frequency Waves

Collisionless shocks can be nonstationary with periodic reformation shown in many simulation results, but direct observations are still tenuous and difficult to conclusively interpret. In this study, using Magnetospheric Multiscale (MMS) observations, we report direct observational evidence of Earth’s oblique bow shock reformation driven by the foreshock ultra-low frequency (ULF)waves. When the four MMS spacecraft were in a string-of-pearls formation roughly along the bow shock normal, they observed that when each period of foreshock ULF waves encountered the bow shock, a new shock ramp formed. Meanwhile, in the magnetosheath, the old bow shock’s remnants were observed periodically convecting downstream. We propose that the reformation mechanism of the oblique bow shock is the variation of the upstream conditions by the periodic ULF waves as they encounter the bow shock. We also examine the nature of reflected ions during the reformation process.

Terry Z Liu↗
DOE OSTI2017

Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

In this paper, a multiscale, physically-based, reaction-diffusion kinetics model is developed for non-steady-state transport of simple gases through a rubbery polymer. Experimental data from the literature, new measurements of non-steady-state permeation and a molecular dynamics simulation of a gas-polymer sticking probability for a typical system are used to construct and validate the model framework. Using no adjustable parameters, the model successfully reproduces time-dependent experimental data for two distinct systems: (1) O 2 quenching of a phosphorescent dye embedded in poly(n-butyl(amino) thionylphosphazene), and (2) O 2 , N 2 , CH 4 and CO 2 transport through poly(dimethyl siloxane). The calculations show that in the pre-steady-state regime, permeation is only correctly described if the sorbed gas concentration in the polymer is dynamically determined by the rise in pressure. Finally, the framework is used to predict selectivity targets for two applications involving rubbery membranes: CO 2 capture from air and blocking of methane cross-over in an aged solar fuels device.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Multiscale Modeling of Damage Processes in fcc Aluminum: From Atoms to Grains

Molecular dynamics (MD) methods are opening new opportunities for simulating the fundamental processes of material behavior at the atomistic level. However, current analysis is limited to small domains and increasing the size of the MD domain quickly presents intractable computational demands. A preferred approach to surmount this computational limitation has been to combine continuum mechanics-based modeling procedures, such as the finite element method (FEM), with MD analyses thereby reducing the region of atomic scale refinement. Such multiscale modeling strategies can be divided into two broad classifications: concurrent multiscale methods that directly incorporate an atomistic domain within a continuum domain and sequential multiscale methods that extract an averaged response from the atomistic simulation for later use as a constitutive model in a continuum analysis.

Glaessgen, E. H.↗
DOE OSTI2025

Competing mechanisms at vibrated interfaces of density-contrast fluids

Fluid-fluid interfacial instability and subsequent fluid mixing are ubiquitous in nature and engineering. The hydrodynamic instability of fluid interfaces has long centered on the pressure gradient-driven long-wavelength Rayleigh-Taylor instability and the resonance-induced short-wavelength Faraday instability. However, neither instability alone can explain the dynamics when both mechanisms are present. We identify a previously unseen multi-modal instability emerging from their coexistence. When the denser fluid is polydimethylsiloxane, the mixed region at a high density contrast (Atwood number = 0.9) spans a vibration amplitude range approximately twice the gravitational acceleration. Using Floquet stability analysis, we show how vibrations govern transitions between the RT and Faraday instabilities, leading to contention between these instabilities rather than resonant enhancement. Here, the initial transient growth is represented by the exponential modal growth of the most unstable Floquet exponent, along with its accompanying periodic behavior. Direct numerical simulations validate these findings and track interface breakup into the multiscale and nonlinear regimes. Specifically, we show that growing RT modes nonlinearly suppresses Faraday responses even when the initial growth rate of the Faraday instability is 3.63 times that of RT, so a bidirectional competition hinders their sustained coexistence.

Direct numerical simulations↗
DOE OSTI2023

Data Driven Approach to Dislocation-Based Plasticity Models of Face-Centered Cubic Metals

Dislocation dynamics controls plastic deformation, mechanical strength, and failure of crystalline materials. It also governs fatigue resistance under cyclic loading, creep resistance at elevated-temperature, and radiation resistance for reactor applications. There is a compelling need for understanding fundamental dislocation mechanisms for deformation because virtually all structural metals used in energy systems are fabricated to desired forms and shapes by deformation processes. To date, the most outstanding problem in a physics-based multiscale model of crystal plasticity is the lack of quantitative connections between continuum plasticity (CP) models with the lower scale dislocation models. As a result, existing CP models used in engineering applications are still phenomenological, while evidence continues to mount that they can make inaccurate predictions under realistically complex scenarios. This project takes advantage of the recent advances in high-performance discrete dislocation dynamics (DDD) simulations and data science approaches to establish the first fully connected multiscale plasticity model for pure face-centered cubic (FCC) single crystals.

36 MATERIALS SCIENCE↗