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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modelling of edge plasma dynamics with active wall boundary conditions

A self-consistent 2D model is presented for transport in boundary plasma and plasma-facing material walls. Plasma dynamics in the domain is represented by a 2D collisional plasma fluid model in the edge-plasma code UEDGE, and transport of hydrogen and heat in the wall is represented by a system of reaction–diffusion equations in the 1D wall code FACE. To account for variation of parameters along the wall, in the coupled model multiple instances of the FACE code run in parallel. Here, the coupled model provides a tool for investigating a range of dynamic plasma–material interactions phenomena in 2D. For demonstration of its capability, one application of particular interest is the role of active wall in tokamak strike point sweeping proposed for mitigation of divertor heat loads. In the present study, the coupled calculations are applied to investigation of the impact of heat and hydrogen transport in the material wall on the divertor plasma and target heat load during sweeping of the target strike point for parameters of a high-power tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A molecular dynamics survey of grain boundary energy in uranium dioxide and cerium dioxide

Uranium dioxide (UO 2 ) is the primary fuel material that is used in current nuclear reactors. As one of the most fundamental material parameters, grain boundary (GB) energy strongly influences many fuel properties, and the influences depend on the characters and properties of individual GBs. Using molecular dynamics simulations, a high throughput survey of GB energy in UO 2 was carried out for the purpose of elucidating the roles of GB geometry such as misorientation and inclination, as well as the bonding nature of UO 2 , in affecting GB energy. GB energies in CeO 2 were calculated as well for comparison with UO2toinvestigate the generality of GB energy anisotropy in fluorite phase oxides. The results show significant GB energy anisotropy in both UO 2 and CeO 2 that is associated with the cubic symmetry of the fluorite structure. More interestingly, the GB anisotropy is found to be dependent not only on the crystal structure but also the ionic bonding. As such, the GB energy anisotropy in fluorite oxides has significant differences compared with that in fcc metals. We report that the data obtained and the increased knowledge on GB anisotropy will facilitate GB engineering for nuclear fuels with improved properties

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Molecular dynamics study of grain boundaries as defect sinks under irradiation in LiAlO 2 and LiAl 5 O 8

Lithium aluminate ceramics, LiAlO 2 and LiAl 5 O 8 , show promise in nuclear environments due to their excellent radiation tolerance. Molecular dynamics simulations investigate grain boundaries (GB) and their role in defect evolution. Results reveal that GBs act as efficient defect sinks, with Li and Al atoms exhibiting distinct behaviors during displacement cascades. Tritium migration in LiAlO 2 is also studied, showing rapid diffusion and stable configurations with oxygen, corroborated by ab initio simulations from the literature. The calculated tritium diffusion coefficient of 1.33 × 10 - ¹⁴ m²/s aligns with the literature, validating the model. LiAl 5 O 8 demonstrates superior defect healing compared to LiAlO 2 , attributed to enhanced atomic transfer between grains and GBs. These findings reveal key insights into defect dynamics, providing essential insights for their application in tritium-producing burnable absorber rods (TPBARs).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dynamic concurrent learning method to neutralize cyber attacks and faults for industrial asset monitoring nodes

Input signals may be received from monitoring nodes of the industrial asset, each input signal comprising time series data representing current operation. A neutralization engine may transform the input signals into feature vectors in feature space, each feature vector being associated with one of a plurality of overlapping batches of received input signals. A dynamic decision boundary may be generated based on the set of feature vectors, and an abnormal state of the asset may be detected based on the set of feature vectors and a predetermined static decision boundary. An estimated neutralized value for each abnormal feature value may be calculated based on the dynamic decision boundary and the static decision boundary such that a future set of feature vectors will be moved with respect to the static decision boundary. An inverse transform of each estimated neutralized value may be performed to generate neutralized signals comprising time series data that are output.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Mesoscale to Microscale Simulations over Complex Terrain with the Immersed Boundary Method in the Weather Research and Forecasting Model

Improvements to the Weather Research and Forecasting (WRF) Model are made to enable multiscale simulations over highly complex terrain with dynamically downscaled boundary conditions from the mesoscale to the microscale. Over steep terrain, the WRF Model develops numerical errors that are due to grid deformation of the terrain-following coordinates. An alternative coordinate system, the immersed boundary method (IBM), has been implemented into WRF, allowing for simulations over highly complex terrain; however, the new coordinate system precluded nesting within mesoscale simulations using WRF’s native terrain-following coordinates. Here, the immersed boundary method and WRF’s grid-nesting framework are modified to seamlessly work together. This improved framework for the first time allows for large-eddy simulation over complex (urban) terrain with IBM to be nested within a typical mesoscale WRF simulation. Simulations of the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma, are performed using a multiscale five-domain nested configuration, spanning horizontal grid resolutions from 6 km to 2 m. These are compared with microscale-only simulations with idealized lateral boundary conditions and with observations of wind speed/direction and SF 6 concentrations from a controlled release from intensive observation period 3. The multiscale simulation, which is configured independent of local observations, shows similar model skill predicting wind speed/direction and improved skill predicting SF 6 concentrations when compared with the idealized simulations, which require use of observations to set mean flow conditions. Use of this improved multiscale framework shows promise for enabling large-eddy simulation over highly complex terrain with dynamically downscaled boundary conditions from mesoscale models.

42 ENGINEERING↗
DOE OSTI2025

Speciation and diffusive dynamics in hydrated grain boundaries of complex oxide Gd2Ti2O7

Abstract Grain boundaries in polycrystalline materials significantly affect their properties, such as ionic transport, corrosion, and chemical durability. The pyrochlore compound (Gd 2 Ti 2 O 7 ) is employed as a model for complex oxides and is known for its diverse applications, including nuclear waste immobilization. Density functional theory-based first-principles molecular dynamics simulations were performed at different temperatures on the hydrated grain boundary system. The results show extensive transformations within the grain boundaries among hydrous water species (OH − , H 2 O, and H 3 O + ). The temperature dependence of self-diffusion coefficients follows Arrhenius behavior, with an activation energy of 35.9 kJ/mol for hydrogen and 46.3 kJ/mol for oxygen. The lifetime of OH − is about three to four times longer than that of H 2 O at temperatures from 800 to 2100 K, suggesting the greater stability of OH − over H 2 O, a unique characteristic of the grain boundaries. The estimated lifetime of the hydrous species decreases as the temperature increases, with an activation energy of 9.9 kJ/mol for OH − and 13.4 kJ/mol for H 2 O. While Gd 3 + is more mobile than Ti 4+ , both the Gd 3 + and Ti 4+ cations are orders of magnitude less mobile than the water species. The results suggest that water species are much more mobile within grain boundaries than in the bulk crystal and have the potential to penetrate deep into polycrystalline materials through grain boundaries, leading to grain boundary degradation and dissolution. The different mobilities of cations in complex oxides can lead to leaching of certain cations and incongruent dissolution during the chemical weathering of Earth and industrial materials.

B. Ghosh, Dipta↗
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↗
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↗
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↗
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↗
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↗
DOE OSTI2022

Numerical investigation of the influence of shear and thermal stratification on the wind turbine tip‐vortex stability

Summary The interaction between wind turbine wakes and atmospheric turbulence is characterised by complex dynamics. In this study, two major components of the atmospheric boundary layer dynamics have been isolated, namely, the mean velocity profile shear and the thermal stratification, to examine their impact on the near‐wake development by undertaking a series of highly resolved large‐eddy simulations. Subsequently, instantaneous flow fields are extracted from the simulations and used to conduct Fourier analysis and proper orthogonal decomposition (POD) and compute the mean kinetic energy fluxes by different POD modes to better understand the tip‐vortex instability mechanisms. Our findings indicate that shear can significantly affect the breakup of the wind turbine tip‐vortices and the shape and stable length of the wake, whereas thermal stratification seems to only have limited contribution to the spatial development of the near‐wake field. Finally, our analysis shows that the applied perturbation frequency determines the tip‐vortex breakup location as it controls the onset of the mutual inductance instability.

17 WIND ENERGY↗