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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Enhancing the connection between computation and experiments in electrocatalysis

Combining computational and experimental methods is a powerful approach to understand the variables that govern catalyst performance and ultimately design improved materials. However, the effectiveness of this approach rests on the strength of the relationships between calculated parameters and experimental measurements. These relationships are complicated by the intricacy and dynamic behaviour of catalytic active sites, and by the non-trivial relationship between calculated reaction energetics and observed rates. In this Perspective, we highlight opportunities to enhance the connection between computation and experiment in electrocatalysis. These include measuring the intrinsic kinetic behaviour of catalysts, creating precise models for the active site and its environment, and forming clear relationships between calculated reaction energetics and observed rates. As experimental and computational methods continue to become more powerful, clear connections between the two will maximize their utility to guide the design of efficient and selective electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Colloidal superionic conductors

Nanoparticles with highly asymmetric sizes and charges that self-assemble into crystals via electrostatics may exhibit behaviors reminiscent of those of metals or superionic materials. Here, we use coarse-grained molecular simulations with underdamped Langevin dynamics to explore how a binary charged colloidal crystal reacts to an external electric field. As the field strength increases, we find transitions from insulator (ionic state), to superionic (conductive state), to laning, to complete melting (liquid state). In the superionic state, the resistivity decreases with increasing temperature, which is contrary to metals, yet the increment decreases as the electric field becomes stronger. Additionally, we verify that the dissipation of the system and the fluctuation of charge currents obey recently developed thermodynamic uncertainty relation. Our results describe charge transport mechanisms in colloidal superionic conductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Anisotropic strength behavior of single-crystal TATB

High-rate strength behavior plays an important role in the shock initiation of high explosives, with plastic deformation serving to localize heat into hot spots and as a mechanochemical means to enhance reactivity. Recent simulations predict that detonation-like shocks produce highly reactive nanoscale shear bands in the layered crystalline explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene), but the thresholds leading to this response are poorly understood. We utilize molecular dynamics to simulate the high-rate compressive stress–strain response of TATB, with a focus on understanding flow behavior. Here, the dependence of strength on pressure and loading axis (crystal orientation) is explored. The deformation mechanisms fall broadly into two categories, with compression along crystal layers activating a buckling/twinning mode and compression normal to the layers producing nanoscale shear bands. Despite the complexity of the underlying mechanisms, the crystal exhibits relatively straightforward stress–strain curves. Most of the crystal orientations studied show rapid strain softening following the onset of yielding, which settles to a steady flow state. Trajectories are analyzed using five metrics for local states and structural order, but most of these metrics yield similar distributions for these deformation mechanisms. On the other hand, a recently proposed measure of intramolecular strain energy is found to most cleanly distinguish between these mechanisms, while also providing a plausible connection with mechanochemically accelerated decomposition kinetics. Localization of intramolecular strain energy is found to depend strongly on crystal orientation and pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The effect of shear strain and shear localization on fault healing

The seismic cycle of repeated earthquake failure requires that faults regain frictional strength during the interseismic phase, when the fault is locked or undergoing quasi-static creep. Fault healing plays a central role in determining earthquake stress drop, recurrence interval, elastic radiation frequency and other source parameters. In particular, the longer a fault remains quasi-stationary, the stronger it becomes and the larger the potential stress drop can be for the next event. Here, we address the role of shear strain and strain localization on fault healing and healing rate. We performed slide-hold-slide friction experiments on quartz gouge in the double-direct shear configuration for shear strain up to 25 and hold times from 10 to 1000 s. The results show that both healing and healing rate increase nonlinearly with increasing shear strain. Frictional healing scales with volumetric strain within the laboratory fault zone. Using the volumetric strain upon reshear as a proxy for strain localization, we demonstrate that the capacity of a fault to heal is directly proportional to shear bandwidth and degree of strain localization. The more the deformation is localized, the higher are the healing and healing rate, and thus, the fault strength. Our data provide a framework for understanding variations in fault strength over the seismic cycle and the role of brecciation and strain localization on spatiotemporal variations in fault strength.

58 GEOSCIENCES↗
DOE OSTI2025

Updated cosmological constraints on axion dark energy with DESI

Here, we present updated constraints on the parameters of an axion dark energy model, for which we took into account the properties of its characteristic potential and its full cosmological evolution. We show that the values of the axion parameters appear sufficiently constrained by the data, including the latest DESI DR1, and are consistent with the theoretical expectations of a field mass 𝑚 𝑎 in the ultralight regime log⁡(𝑚 𝑎 ⁢𝑐 2 /eV) ≃ −32.60 ±0.12, and an effective energy scale 𝑓 𝑎 close to the reduced Planck energy log⁡(𝑓 𝑎 ⁡/𝑀 Pl ) ≃ −0.28 ± 0.19. Our results also support the idea of dynamical dark energy, although Bayesian evidence still favors the phenomenological dark energy model 𝑤 0 ⁢𝑤 𝑎 over the axion dark energy, with the Bayes factor indicating moderate and weak strength of the evidence, respectively, when the models are compared to the cosmological constant Λ. However, the results suggest that axion dark energy remains a well-motivated model and its parameters may be better constrained if the upcoming DESI data show further evidence for dynamical dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Friction force in strongly magnetized plasmas

A charged particle moving through a plasma experiences a friction force that commonly acts antiparallel to its velocity. It was recently predicted that in strongly magnetized plasmas, in which the plasma particle gyrofrequency exceeds the plasma frequency, the friction also includes a transverse component that is perpendicular to both the velocity and Lorentz force. Here, this prediction is confirmed using molecular-dynamics simulations, and it is shown that the relative magnitude of the transverse component increases with plasma coupling strength. Furthermore, this result influences single-particle motion and macroscopic transport in strongly magnetized plasmas found in a broad range of applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Crystal plasticity finite element simulation of lattice rotation and x-ray diffraction during laser shock compression of tantalum

Here we present a crystal plasticity model tailored for high-pressure, high-strain-rate conditions that uses a multiscale treatment of dislocation-based slip kinetics. We use this model to analyze the pronounced plasticity-induced lattice rotations observed in shock-compressed polycrystalline tantalum via in situ x-ray diffraction. By making direct comparisons between experimentally measured and simulated texture evolution, we can explain how the details of the underlying slip kinetics control the degree of lattice rotation that ensues. Specifically, we show that only the highly nonlinear kinetics caused by dislocation nucleation can explain the magnitude of the rotation observed under shock compression. We demonstrate a good fit between our crystal plasticity model and x-ray diffraction data and exploit the data to quantify the dislocation nucleation rates that are otherwise poorly constrained by experiment in the dynamic compression regime.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantum-Accurate Multiscale Modeling of Shock Hugoniots, Ramp Compression Paths, Structural and Magnetic Phase Transitions, and Transport Properties in Highly Compressed Metals

Fully characterizing high energy density (HED) phenomena using pulsed power facilities (Z machine) and coherent light sources is possible only with complementary numerical modeling for design, diagnostic development, and data interpretation. The exercise of creating numerical tests, that match experimental conditions, builds critical insight that is crucial for the development of a strong fundamental understanding of the physics behind HED phenomena and for the design of next generation pulsed power facilities. The persistence of electron correlation in HED materials arising from Coulomb interactions and the Pauli exclusion principle is one of the greatest challenges for accurate numerical modeling and has hitherto impeded our ability to model HED phenomena across multiple length and time scales at sufficient accuracy. An exemplar is a ferromagnetic material like iron, while familiar and widely used, we lack a simulation capability to characterize the interplay of structure and magnetic effects that govern material strength, kinetics of phase transitions and other transport properties. Herein we construct and demonstrate the Molecular-Spin Dynamics (MSD) simulation capability for iron from ambient to earth core conditions, all software advances are open source and presently available for broad usage. These methods are multi-scale in nature, direct comparisons between high fidelity density functional theory (DFT) and linear-scaling MSD simulations is done throughout this work, with advancements made to MSD allowing for electronic structure changes being reflected in classical dynamics. Main takeaways for the project include insight into the role of magnetic spins on mechanical properties and thermal conductivity, development of accurate interatomic potentials paired with spin Hamiltonians, and characterization of the high pressure melt boundary that is of critical importance to planetary modeling efforts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1976

Crack propagation and arrest in pressurized containers

The problem of crack propagation and arrest in a finite volume cylindrical container filled with pressurized gas is considered. It is assumed that the cylinder contains a symmetrically located longitudinal part-through crack with a relatively small net ligament. The net ligament suddenly ruptures initiating the process of fracture propagation and depressurization in the cylinder. Thus the problem is a coupled gas dynamics and solid mechanics problem the exact formulation of which does not seem to be possible. The problem is reduced to a proper initial value problem by introducing a dynamic fracture criterion which relates the crack acceleration to the difference between a load factor and the corresponding strength parameter. The results indicate that generally in gas filled cylinders fracture arrest is not possible unless the material behaves in a ductile manner and the container is relatively long.

Erdogan, F.↗
NASA NTRS1977

Crack propagation and arrest in pressurized containers

The problem of crack propagation and arrest in a finite volume cylindrical container filled with pressurized gas is considered. It is assumed that the cylinder contains a symmetrically located longitudinal part-through crack with a relatively small net ligament. The net ligament suddenly ruptures initiating the process of fracture propagation and depressurization in the cylinder. The problem is formulated by making two major assumptions, namely, that the shell problem is quasi-static and the gas dynamics problem is one-dimensional. The problem is reduced to a proper initial value problem by introducing a dynamic fracture criterion which relates the crack acceleration to the difference between a load factor and the corresponding strength parameter. The main results are demonstrated by considering two examples, an aluminum cylinder which may behave in a quasi-brittle manner, and a steel cylinder which undergoes ductile fracture. The results indicate that generally in gas-filled cylinders fracture arrest is not possible unless the material behaves in a ductile manner and the container is relatively long.

Erdogan, F.↗
NASA NTRS1979

Investigation of flexible nozzle wall-flutter incidents in the NASA-Ames Research Center 11- by 11-foot transonic wind tunnel

Twice during the spring of 1978, the two steel-plate 'flex-walls' that form the variable-geometry nozzle of the 11- by 11-foot tunnel at Ames Research Center experienced a severe dynamic instability. Both walls fluttered in the fundamental beam-bending mode and experienced stresses approaching the yield strength of the material. Both flutter incidents occurred at Mach numbers of about 1.15. The tunnel, operational for 24 years, had no history of such an instability. The cause of these flutter incidents, the steps taken to prevent a recurrence, and the requalification of the facility are described.

Erickson, L. L.↗
NASA NTRS1987

The cooling time scales of growing sunspots

The evolution of brightness and magnetic fields of growing sunspots is studied. Growing sunspots are found to be brighter (or less dark) than stable sunspots with the same magnetic field strength. From comparison of brightness and magnetic fields of a growing sunspot with those of stable sunspots, a dynamical parameter, the cooling time, of the growing sunspot is obtained. Ten growing sunspots are studied, and cooling times of 0.5 to 9 hr are found. Two models, the inhibition model and the Alfven wave model, give cooling times of about 0.05 hr, based on linear theory. The discrepancy between theory and observation may be due to the fact that the observed sunspots are in the nonlinear regime.

Chou, Dean-Yi↗
NASA NTRS1988

Joints in fiber-reinforced aluminum alloys

Problems of joining involving structural components made of aluminum alloys with boron-fiber reinforcements are discussed, giving attention to a diffusion-welding process. The tension characteristics and weight factors in the case of various types of welded joints are considered. Diffusion-welding equipment used in the experimental investigation is described. The strength characteristics obtained in various cases of weld and component design are examined, taking into account static and dynamic stresses.

Gerber, K.↗
NASA NTRS1993

Ejecting basaltic achondrites from Vesta: Hydrodynamical impact models

Vesta is a large asteroid whose crust is mostly basaltic. Spectral heterogeneity suggests a sizable olivine feature which may be explained as impact excavation. The spectral data probably show a localized feature approximately 200 km in diameter or a diffuse feature approximately 400 km in diameter. Lightcurve irregularities suggest heterogeneity on a similar scale. This heterogeneity may represent the crater bowl, the extent of its ejecta deposit, or indeed something unrelated to cratering. In any case, drawing direct inferences about the state of Vesta's surface on the basis of these observations involves substantial speculation. We are still far from understanding the boundary between cratering and catastrophic disruption, particularly on targets for which strength and self-gravity both matter. But we are now able to model the underlying physical process -- dynamic fragmentation -- accurately with fragmentation hydrocodes such as SALE 2D and SPH3D. We present several impact scenarios for Vesta; our study is similar to a previous impact model for the formation of Stickney crater on Phobos. We illustrate the effects of impactors of different sizes and velocities, and the effect of gravity and structural inhomogeneity.

Asphaug, E.↗
NASA NTRS1995

Damage tolerance in filament-wound graphite/epoxy pressure vessels

Graphite/epoxy composites are extensively used in the aerospace and sporting goods industries due to their superior engineering properties compared to those of metals. However, graphite/epoxy is extremely susceptible to impact damage which can cause considerable and sometimes undetected reduction in strength. An inelastic impact model was developed to predict damage due to low-velocity impact. A transient dynamic finite element formulation was used in conjunction with the 3D Tsai-Wu failure criterion to determine and incorporate failure in the materials during impact. Material degradation can be adjusted from no degradation to partial degradation to full degradation. The developed software is based on an object-oriented implementation framework called Extensible Implementation Framework for Finite Elements (EIFFE).

Simon, William E.↗
NASA NTRS1998

Shock Wave Dynamics in Weakly Ionized Gases

We have begun a comprehensive series of analyses and experiments to study the basic problem of shock wave dynamics in ionized media. Our objective is to isolate the mechanisms that are responsible for the decrease in the shock amplitude and also to determine the relevant plasma parameters that will be required for a drag reduction scheme in an actual high altitude hypersonic flight. Specifically, we have initiated a program of analyses and measurements with the objective of (i) fully characterizing the propagation dynamics in plasmas formed in gases of aerodynamic interest, (ii) isolating the mechanisms responsible for the decreased shock strength and increased shock velocity, (iii) extrapolating the laboratory observations to the technology of supersonic flight.

Johnson, Joseph A., III↗
NASA NTRS1980

Single-Mode Panel Flutter of a Wind Tunnel Flex-Wall

Twice during the spring of 1978, the two steel-plate "flex-walls" that form the variable-geometry nozzle of the 11- by 11-ft transonic wind tunnel at Ames Research Center experienced a severe dynamic instability. Both walls fluttered in the fundamental beam-bending mode and experienced stresses approaching the yield strength of the material. Both flutter incidents occurred at Mach numbers of about 1.15. The tunnel, operational for 24 years, had no history of such an instability. The cause of these flutter incidents, the steps taken to prevent a recurrence, and the requalification of the facility are described.

Erickson, Larry L.↗