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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular dynamics study of grain boundary and radiation effects on tritium population and diffusion in zirconium

Tritium population thermodynamics and transport kinetics critically define the tritium storage performance of zirconium tritides that can be used for a variety of nuclear applications including tritium-producing burnable absorber rods. Both thermodynamic and kinetic properties can be sensitive to grain sizes of materials and can be significantly altered by irradiated defects during operation under the reactor environments. A thorough experimental characterization of how these properties evolve under different reactor conditions and different initial grain structures is extremely challenging. Here molecular dynamics simulations are used to investigate tritium population and diffusion in zirconium with and without different planar symmetric and asymmetric tilt grain boundaries and irradiated defects. Here, we found that in addition to trapping tritium, the most significant effect of planar grain boundaries is to increase tritium diffusivity on the boundary plane. Furthermore, fine grain structures are found to mitigate the change of tritium diffusivity due to irradiated point defects as these point defects are likely to migrate to and sink at grain boundaries.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Generative AI models for learning flow maps of stochastic dynamical systems in bounded domains

Simulating stochastic differential equations (SDEs) in bounded domains, presents significant computational challenges due to particle exit phenomena, which requires accurate modeling of interior stochastic dynamics and boundary interactions. Despite the success of machine learning-based methods in learning SDEs, existing learning methods are not applicable to SDEs in bounded domains because they cannot accurately capture the particle exit dynamics. We present a unified hybrid data-driven approach that combines a conditional diffusion model with an exit prediction neural network to capture both interior stochastic dynamics and boundary exit phenomena. Our ML model consists of two major components: a neural network that learns exit probabilities using binary cross-entropy loss with rigorous convergence guarantees, and a training-free diffusion model that generates state transitions for non-exiting particles using closed-form score functions. The two components are integrated through a probabilistic sampling algorithm that determines particle exit at each time step and generates appropriate state transitions. Here, the performance of the proposed approach is demonstrated via three test cases: a one-dimensional simplified problem for theoretical verification, a two-dimensional advection-diffusion problem in a bounded domain, and a three-dimensional problem of interest to magnetically confined fusion plasmas.

Bounded domains↗
NASA NTRS1963

Investigation of Propeller-power-plant Autoprecession Boundaries for a Dynamic-aeroelastic Model of a Four-engine Turboprop Transport Airplane

A flexibly mounted aircraft engine may under certain conditions experience a self-excited whirling instability involving a coupling between the gyroscopic and aerodynamic forces acting on the propeller, and the inertial, elastic, and damping forces contributed by the power plant, nacelle, and wing. This phenomenon has been called autoprecession, or whirl instability. An experimental investigation was made in the Langley transonic dynamics tunnel at Mach numbers below 0.3 to study some of the pertinent parameters influencing the phenomenon. These parameters included propeller rotational speed, stiffness of the power-plant assembly in the pitch and yaw planes and the ratio of pitch stiffness to yaw stiffness, structural damping of the power-plant assembly in the pitch and yaw planes, simulated fuel load in the wings, and the location and number of autoprecessing powerplant assemblies. A large dynamic-aeroelastic model of a four-engine turboprop transport airplane mounted on a vertical rod in a manner which provided several limited body degrees of freedom was used in the investigation. It was found that the boundary for autoprecession decreased markedly with Increasing proreduction of power-plant stiffness and/or damping, and to a lesser degree decreased with reduction of simulated fuel load in the wings. peller rotational speed generally lowered the autoprecession boundary. This effect was more pronounced as the stiffness was increased. An inboard power plant was found to be more susceptible to autoprecession than an outboard one. Combinations in which two or more power plants had the same level of reduced stiffness resulted in autoprecession boundaries considerably lower than that of a single power plant with the same level of reduced stiffness.

POWER PLANT↗
NASA NTRS2003

Multi-Sensor Approach for Assessing the Taiga-Tundra Boundary

Monitoring the dynamics of the tundra-taiga boundary is critical for our understanding of the causes and consequences of the changes in this area. Because of its inaccessibility, remote sensing data will play an important role. In this study we examined the use of several remote sensing techniques for identifying the existing tundra-taiga ecotone. These include Landsat, MISR and RADARSAT data. High-resolution IKONOS images were used for local ground truth. It was found that on Landsat ETM+ summer images, reflectance from tundra and taiga at band 4 (NIR) is similar, but different at other bands such as red, and MIR bands. When the incidence angle is small, C-band HH-pol backscattering coefficients from both tundra and taiga are relatively high. The backscattering from tundra targets decreases faster than taiga targets when the incidence angle increases, because the tundra targets look smoother than taiga. Because of the shading effect of the vegetation, the MISR data, both multi-spectral data at nadir looking and multi-angle data at red and NIR bands, clearly show the transition zone.

Ranson, K. J.↗
NASA NTRS1990

Fractal boundaries in magnetotail particle dynamics

It has been recently established that particle dynamics in the magnetotail geometry can be described as a nonintegrable Hamiltonian system with well-defined entry and exit regions through which stochastic orbits can enter and exit the system after repeatedly crossing the equatorial plane. It is shown that the phase space regions occupied by orbits of different numbers of equatorial crossings or different exit modes are separated by fractal boundaries. The fractal boundaries in an entry region for stochastic orbits are examined and the capacity dimension is determined.

Chen, J.↗
DOE OSTI2022

Nucleation of Frank Dislocation during the Squeeze-Out Process in Boundary Lubrication: A Molecular Dynamics Study

Liquid–vapor molecular dynamics (LVMD) simulations are performed to reinvestigate the phase transition and solvation force oscillation behavior of a simple argon liquid film confined between two solid surfaces. Our simulations present a novel scenario in which the n → n – 1 layering transitions are accompanied by the formation, climb, and annihilation of Frank partial dislocations during the squeeze-out process under compression. This is indicated by the splitting of the repulsive peaks in the solvation force profile. The detailed analysis reveals that the formation–climb–annihilation mechanism of Frank dislocation occurs during approach and disappears during receding, which would result in force hysteresis. In combination with our recent works, this study provides new insights into the physical property of nanoconfined lubricant films in boundary lubrication.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Wall Boundary Layer Measurements for the NASA Langley Transonic Dynamics Tunnel

Measurements of the boundary layer parameters in the NASA Langley Transonic Dynamics tunnel were conducted during extensive calibration activities following the facility conversion from a Freon-12 heavy-gas test medium to R-134a. Boundary-layer rakes were mounted on the wind-tunnel walls, ceiling, and floor. Measurements were made over the range of tunnel operation envelope in both heavy gas and air and without a model in the test section at three tunnel stations. Configuration variables included open and closed east sidewall wall slots, for air and R134a test media, reentry flap settings, and stagnation pressures over the full range of tunnel operation. The boundary layer thickness varied considerably for the six rakes. The thickness for the east wall was considerably larger that the other rakes and was also larger than previously reported. There generally was some reduction in thickness at supersonic Mach numbers, but the effect of stagnation pressure, and test medium were not extensive.

Wieseman, Carol D.↗
DOE OSTI2020

Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study

Here, in this paper, systematic molecular dynamics simulations were employed to study dislocation-graphene interactions in Cu/graphene systems using two carefully selected configurations: (i) edge dislocations in the pileup interacting with graphene during nanoindentation and (ii) complex dislocations interacting with graphene in compression of layered nanopillars. The intrinsic and extrinsic size effects were investigated with respect to varying the Cu lamella thickness and pillar sizes, revealing an anomalous extrinsic size effect: the smaller, the weaker. To understand which boundary conditions are physically consistent, both free and periodic graphene were considered. It was seen that edge dislocations in the pileup continuously transmitted across the free graphene through Cu/graphene interfacial sliding and graphene reorientation, whereas transmission was very difficult for periodic graphene as its in-plane deformation was required. In compression of Cu/graphene nanopillars, the strengthening effect of free graphene was found to be less obvious than that of the periodic case, which could be attributed to free graphene edges acting as dislocation sources after the compressed Cu overflowed the graphene sheet from all directions. We therefore conclude that the strengthening effect of periodic graphene inclusions appears to be overestimated, such that free graphene should be more appropriate.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The effect of elastic boundary conditions on the dynamic response of rectangular plates

Natural frequencies and forced steady-state harmonic response for the vibration of uniform rectangular plates with edges elastically restrained against rotation and transverse translation are addressed. A single mode Rayleigh-Ritz solution is derived using functions that describe the normal modes of vibration of a beam whose ends are elastically restrained. The finite element solution is obtained for comparison. MACSYMA symbolic manipulation system is implemented as an aid to the mathematical rigor of the Ritz approach, and NASTRAN finite element code is used to model the mechanical system. Comparisons are made to published results and the solutions of this study are found to give lower frequencies for some values of boundary restraint. Steady-state harmonic amplitudes of displacement and acceleration are found to agree favorably for the two solutions. Low predictions of steady-state strain from NASTRAN result in some cases when compared to the Ritz values. Finally, a subjective assessment is made about the merit of using MACSYMA and NASTRAN.

Brewer, Terry K.↗
DOE OSTI2021

Shock melting and the hcp-bcc phase boundary of Mg under dynamic loading

The high-temperature and high-pressure response of magnesium has been investigated through shock-release experiments performed up to shock melting. The longitudinal and bulk sound speeds of Mg are reported along the Hugoniot from 25 to 56 GPa and used to determine the elastic properties and Grüneisen parameter. The hexagonal close-packed (hcp)–body-centered cubic (bcc) phase transition is marked by a reduction in the determined shear wave speed. Thermal softening is observed to begin between 40 and 44 GPa, with incipient melt at 55.5 GPa, in close agreement with previous diffraction measurements under laser shock loading. Examination of the release profiles showed that two different responses were observed, depending on the peak stress. When plotted in a stress-energy phase diagram, the two responses are observed to form separate lines that intersect the static hcp-bcc phase transition and incipient melt. The results indicate that the hcp-bcc transition occurs on the Hugoniot at 28.4 GPa and place the hcp-bcc-liquid triple point ~20 GPa. In conclusion, a multiphase equation of state is developed which places the melt boundary below the previously reported static measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamic Nanocrystal-Ligand Boundaries: Reversible Photoinduced Ligand Detachment from Quantum Dots in Solution

The porosity of ligand shells of colloidal quantum dots (QDs) can influence the overall rate and yield of charge transfer processes occurring at their surfaces. However, the density of ligand shells on QDs can also influence their colloidal and photochemical stability. We used time-resolved infrared spectroscopy to show that photoinduced ligand detachment, the tendency for certain ligands to detach from QD surfaces when the nanocrystals are promoted to their excitonic excited states, can be used to transiently enhance the porosity of oleic acidpassivated CdSe QDs in solution. Furthermore, we synthesized CdSe QDs with varying ligand shell densities to examine the corresponding influence that van der Waals interactions among ligands have on the yield of photoinduced ligand detachment and the time scale on which ligands return to QD surfaces. We observed that oleic acid ligands on CdSe QDs with lower shell densities have a higher probability of escape for longer periods of time. Despite this, oleic acid ligands on fully passivated CdSe QDs are still able to photodetach, resulting in a transient increase of their ligand shell porosity. In contrast, QDs with multilayer ligand coronas exhibit negligible photoinduced ligand detachment because the outer molecular layers introduce a type of cage effect, preventing the escape of the interior ligands. Our findings suggest the intriguing possibility that photoinduced ligand detachment can be used to transiently decrease the density of ligand shells of QDs to facilitate charge transfer processes while still allowing them to be fully passivated between excitation events for photochemical and colloidal stability.

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

Pushing the Boundaries of Relativistic Fluid Dynamics: From Particle Colliders to Neutron Star Mergers

This project aimed at establishing connections between fluid dynamics, kinetic theory, and string theory to develop new tools to characterize the far-from-equilibrium properties of relativistic systems, which are instrumental in understanding the emergence of liquid-like behavior of the quark-gluon plasma formed in heavy-ion collisions. This project investigated the fundamental properties of viscous fluids in the full nonlinear regime to pave the way for the systematic inclusion of viscous effects in future numerical simulations of neutron star mergers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Dynamic Acoustic Detection of Boundary Layer transition

The wind tunnel investigation into the acoustic nature of boundary layer transition using miniature microphones. This research is the groundwork for entry into the National Transonic Facility (NTF) at the NASA Langley Research Center (LaRC). Due to the extreme environmental conditions of NTF testing, low temperatures and high pressures, traditional boundary layer detection methods are not available. The emphasis of this project and further studies is acoustical sampling of a typical boundary layer and environmental durability of the miniature microphones. The research was conducted with the 14 by 22 Foot Subsonic Tunnel, concurrent with another wind tunnel test. Using the resources of LaRC, a full inquiry into the feasibility of using Knowles Electronics, Inc. EM-3086 microphones to detect the surface boundary layer, under differing conditions, was completed. This report shall discuss the difficulties encountered, product performance and observations, and future research adaptability of this method.

Grohs, Jonathan R.↗
NASA NTRS1999

Role of Dynamic Nucleation at Moving Boundaries in Phase and Microstructure Selection

Solidification microstructures that form under steady-state growth conditions (cells, dendrites, regular eutectics, etc.) are reasonably well understood in comparison to other, more complex microstructures, which form under intrinsically non-steady-state growth conditions due to the competition between the nucleation and growth of several phases. Some important practical examples in this latter class include microstructures forming in peritectic systems in highly undercooled droplets, and in strip cast stainless steels. Prediction of phase and microstructure selection in these systems has been traditionally based on (1) heterogeneous nucleation on a static interface, and (2) comparing the relative growth rate of different phase/microstructures under steady-state growth conditions. The formation of new phases, however, occurs via nucleation on, or ahead of, a moving boundary. In addition, the actual selection process is controlled by a complex interaction between the nucleation process and the growth competition between the nuclei and the pre-existing phase under non-steady-state conditions. As a result, it is often difficult to predict which microstructure will form and which phases will be selected under prescribed processing conditions. This research addresses this critical role of nucleation at moving boundaries in the selection of phases and solidification microstructures through quantitative experiments and numerical modeling in peritectic systems. In order to create a well characterized system in which to study this problem, we focus on the directional solidification of hypo- and hyper-peritectic alloys in the two-phase region, imposing a large enough ratio of temperature gradient/growth rate (G/V(sub p)) to suppress the morphological instability of both the parent (alpha) and peritectic (Beta) phases, i.e. each phase alone would grow as a planar front. Our combined experimental and theoretical results show that, already in this simplified case, the growth competition of these two phases leads to a rich variety of microstructures that depend sensitively upon the relative importance of nucleation, diffusion, and convection.

Karma, Alain↗
DOE OSTI2024

He bubble-induced phase transformation of W grain boundaries revealed by accelerated molecular dynamics

The growth of He bubbles and the resulting impact on the microstructural evolution of W are of paramount importance to the plasma-facing materials community due to the application of W in Tokamak fusion reactors. Using accelerated molecular dynamics (AMD) techniques, we outline the structural evolution of grain boundaries (GBs) caused by growing He bubbles. It is discovered that when an alternative, low energy, high density GB structure or phase is available, He bubbles can induce a progressive phase transformation of the GB to the higher density phase by the continual nucleation of W Frenkel pairs. Here, we find that the resulting W self-interstitials migrate to sites at the GB which are structurally related to the higher density phase, leading to the transformation. We discuss the implications of this progressive microstructural evolution on the growing He bubble and consider in general how He bubbles will impact the structural evolution of an arbitrary W GB. These findings of GB phase transformation are predicted to impact other damage events in W such as recrystallization, GB migration and defect segregation which must take these findings into account in order to accurately simulate a realistic W microstructure and hence extract experimentally meaningful data.

36 MATERIALS SCIENCE↗