Search NASA⌕ Search

SEARCH · Search NASA

Results for “interface dynamics”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamical Janus Interface Design for Reversible and Fast-Charging Zinc–Iodine Battery under Extreme Operating Conditions

Aqueous zinc (Zn) iodine (I 2 ) batteries have emerged as viable alternatives to conventional metal-ion batteries. However, undesirable Zn deposition and irreversible iodine conversion during cycling have impeded their progress. Here, to overcome these concerns, we report a dynamical interface design by cation chemistry that improves the reversibility of Zn deposition and four-electron iodine conversion. Due to this design, we demonstrate an excellent Zn-plating/-stripping behavior in Zn||Cu asymmetric cells over 1000 cycles with an average Coulombic efficiency (CE) of 99.95%. Moreover, the Zn||I 2 full cells achieve a high-rate capability (217.1 mA h g –1 at 40 A g –1 ; C rate of 189.5C) at room temperature and enable stable cycling with a CE of more than 99% at -50 °C at a current density of 0.05 A g –1 . In situ spectroscopic investigations and simulations reveal that introducing tetraethylammonium cations as ion sieves can dynamically modulate the electrode–electrolyte interface environment, forming the unique water-deficient and chloride ion (Cl – )-rich interface. Such Janus interface accounts for the suppression of side reactions, the prevention of ICl decomposition, and the enrichment of reactants, enhancing the reversibility of Zn-stripping/-plating and four-electron iodine chemistry. This fundamental understanding of the intrinsic interplay between the electrode–electrolyte interface and cations offers a rational standpoint for tuning the reversibility of iodine conversion.

25 ENERGY STORAGE↗
NASA NTRS1988

Improved 3-D turbomachinery CFD algorithm

The building blocks of a computer algorithm developed for the time-accurate flow analysis of rotating machines are described. The flow model is a finite volume method utilizing a high resolution approximate Riemann solver for interface flux definitions. This block LU implicit numerical scheme possesses apparent unconditional stability. Multi-block composite gridding is used to orderly partition the field into a specified arrangement. Block interfaces, including dynamic interfaces, are treated such as to mimic interior block communication. Special attention is given to the reduction of in-core memory requirements by placing the burden on secondary storage media. Broad applicability is implied, although the results presented are restricted to that of an even blade count configuration. Several other configurations are presently under investigation, the results of which will appear in subsequent publications.

Janus, J. Mark↗
NASA NTRS1993

Molecular dynamics of interface rupture

Several situations have been studied in which a fluid-vapor or fluid-fluid interface ruptures, using molecular dynamics simulations of 3000 to 20,000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable - dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

Koplik, Joel↗
NASA NTRS1996

[?]Nonlinear Issues in the Aerothermochemistry of Gases and Materials and the Associated Physics and Dynamics of Interfaces

Our research and technology are focused on nonlinear issues in the aerothermochemistry of gases and materials and the associated physics and dynamics of interfaces. Our program is now organized to aggressively support the NASA Aeronautics Enterprise so as to: (a) develop a new generation of environmentally compatible, economic subsonic aircraft; (b) develop the technology base for an economically viable and environmentally compatible high-speed civil transport; (c) develop the technology options for new capabilities in high-performance aircraft; (d) develop hypersonic technologies for air-breathing flight; and (e) develop advanced concepts, understanding of physical phenomena, and theoretical, experimental, and computational tools for advanced aerospace systems. The implications from our research for aeronautical and aerospace technology have been both broad and deep. For example, using advanced computational techniques, we have determined exact solutions for the Schrodinger equation in electron-molecule scattering allowing us to evaluate atmospheric models important to reentry physics. We have also found a new class of exact solutions for the Navier Stokes equations. In experimental fluid dynamics, we have found explicit evidence of turbulence modification of droplet sizes in shock tube flow with condensation. We have developed a new diagnostic tool for the direct estimation of flow velocities at MHz sampling rates in quasi-one dimensional turbulent flow. This procedure suggests an unexpected confirmation of the possibility of 'natural' closure in Reynolds stresses with deep implications for the development of turbulent models. A transient increase is observed in both the spectral energy decay rate and the degree of chaotic complexity at the interface of a shock wave and a turbulent ionized gas. Even though the gas is apparently brought to rest by the shock wave, no evidence is found either of the expected relaminarization. A unique diamond-shaped nozzle has been designed for a detailed investigation of the effect of significant streamwise vorticity on the acoustic and IR characteristics of supersonic jets. Our results provide convincing evidence of the significant effect of vorticity on the far-field noise for the diamond jet as compared to the conventional round jets. We have found that the countercurrent shear layer mixes much more efficiently than conventional coflowing shear layers. We also developed the fluid thrust vectoring procedures which use counter flow to vector a jet. Our materials research has shown that the steep stress gradients at the fiber-matrix interface could be the primary cause of interface cracks after the processing of metallic and intermetallic matrix composites. New techniques have been evolved for: the microcharacterization of materials including microplastic strain and, point by point, the misorientation and plasticity for matrix composites; thermally induced stress measurements and load relaxation; the growth and characterization of metallic matrix composite interfaces; and for the growth of ferrite materials by pulsed laser deposition. The FAMU commitment to the HBCU Research Center also continues to be broad and deep.

Johnson, Joseph A., III↗
NASA NTRS2015

Structure and Dynamics of Interfaces: Drops and Films

We aim to acquire measurements of the structure and dynamics of certain liquid-fluid interfaces using an ensemble of techniques in collaboration: (1) Total internal reflection (TIR) Surface light scattering spectroscopy (SLSS), (2) Brewster angle microscopy (BAM), and (3) Drop-shape analysis. SLSS and BAM can be done on a shared interfacial footprint. Results using a 50-50 mixture of pentane-isohexane, which extends the range of NASA's Confined Vapor Bubble (CVB) experiment, yield surface tension results that differ from the expected Langmuir Fit. These results were confirmed using both the SLSS and drop-shape analysis approaches.

pentane-isohexane mixture↗
DOE OSTI2021

Phonon confinement and interface lattice dynamics of ultrathin high- k rare earth sesquioxide films: the case of Eu 2 O 3 on YSZ(001)

The spatial confinement of atoms at surfaces and interfaces significantly alters the lattice dynamics of thin films, heterostructures and multilayers. Ultrathin films with high dielectric constants (high-k) are of paramount interest for applications as gate layers in current and future integrated circuits. Here we report a lattice dynamics study of high-k Eu 2 O 3 films with thicknesses of 21.3, 2.2, 1.3, and 0.8 nm deposited on YSZ(001). The Eu-partial phonon density of states (PDOS), obtained from nuclear inelastic scattering, exhibits broadening of the phonon peaks accompanied by up to a four-fold enhancement of the number of low-energy states compared to the ab initio calculated PDOS of a perfect Eu 2 O 3 crystal. Our analysis demonstrates that while the former effect reflects the reduced phonon lifetimes observed in thin films due to scattering from lattice defects, the latter phenomenon arises from an ultrathin EuO layer formed between the thin Eu 2 O 3 film and the YSZ(001) substrate. Thus, our work uncovers another potential source of vibrational anomalies in thin films and multilayers, which has to be cautiously considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Mental workload dynamics in adaptive interface design

In examining the role of time in mental workload, the authors present a different perspective from which to view the problem of assessment. Mental workload is plotted in three dimensions, whose axes represent effective time for action, perceived distance from desired goal state, level of effort required to achieve the time-constrained goal. This representation allows the generation of isodynamic workload contours that incorporate the factors of operator skill and equifinality of effort. An adaptive interface for dynamic task reallocation is described that uses this form of assessment to reconcile the joint aims of stable operator loading and acceptable primary task performance by the total system.

Hancock, Peter A.↗
DOE OSTI2021

Investigations of water/oxide interfaces by molecular dynamics simulations

Water/oxide interfaces are ubiquitous on earth and show significant influence on many chemical processes. For example, understanding water and solute adsorption as well as catalytic water splitting can help build better fuel cells and solar cells to overcome our looming energy crisis; the interaction between biomolecules and water/oxide interfaces is one hypothesis to explain the origin of life. However, knowledge in this area is still limited due to the difficulty of studying water/solid interfaces. As a result, research using increasingly sophisticated experimental techniques and computational simulations has been carried out in recent years. Although it is difficult for experimental techniques to provide detailed microscopic structural information, molecular dynamics (MD) simulations have satisfactory performance. In this report, we discuss classical and ab initio MD simulations of water/oxide interfaces. Generally, we are interested in the following questions: How do solid surfaces perturb interfacial water structure? How do interfacial water molecules and adsorbed solutes affect solid surfaces and how do interfacial environments affect solvent and solute behavior? Finally, we discuss progress in the application of neural network potential based MD simulations, which offer a promising future because this approach has already enabled ab initio level accuracy for very large systems and long trajectories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Selective NMR observation of the SEI–metal interface by dynamic nuclear polarisation from lithium metal

While lithium metal represents the ultimate high-energy-density battery anode material, its use is limited by dendrite formation and associated safety risks, motivating studies of the solid–electrolyte interphase layer that forms on the lithium, which is key in controlling lithium metal deposition. Dynamic nuclear polarisation enhanced NMR can provide important structural information; however, typical exogenous dynamic nuclear polarisation experiments, in which organic radicals are added to the sample, require cryogenic sample cooling and are not selective for the interface between the metal and the solid–electrolyte interphase. Here we instead exploit the conduction electrons of lithium metal to achieve an order of magnitude hyperpolarisation at room temperature. We enhance the 7 Li, 1 H and 19 F NMR spectra of solid–electrolyte interphase species selectively, revealing their chemical nature and spatial distribution. These experiments pave the way for more ambitious room temperature in situ dynamic nuclear polarisation studies of batteries and the selective enhancement of metal–solid interfaces in a wider range of systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Thermal interfaces in dynamic compression experiments

Temperature is a difficult thermodynamic variable to measure in dynamic compression experiments. Optical pyrometry is a general-purpose technique for measuring temperature from a radiant surface, but that surface is often the interface between distinct materials with temperatures that vary spatially along the loading direction. This leads to a fundamental problem: how does the measured interface temperature relate to this temperature profile along the compression axis? Numerical analysis of loading history and thermal diffusion at these interfaces shows that seemingly subtle changes in experiment geometry can lead to very different temperature profiles. We compare these results to laboratory temperature measurements of shock-compressed tin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities

This work focuses on the long-standing problem of inertial dynamics of an interface with interfacial mass flux and reports new mechanisms for the interface stabilization and destabilization. The interface is a phase boundary separating fluids of different densities and having interfacial mass flux. To analyze the interface dynamics from a far field, we develop and apply the general matrix method to rigorously solve the boundary value problem involving the governing equations in the fluid bulk and the boundary conditions at the interface and at the outside boundaries of the domain. We find the fundamental solutions for the linearized system of equations and analyze the interplay of interface stability with flow fields’ structure by directly linking rigorous mathematical attributes to physical observables. We find that the interface is stable when the dynamics conserves the fluxes of mass, momentum, and energy; the stabilization is due to an inertial mechanism causing small oscillations of the interface velocity. In the classic Landau’s dynamics, the postulate of perfect constancy of the interface velocity leads to the development of Landau–Darrieus instability. This destabilization is also linked to the imbalance of the perturbed energy at the interface. The classic Landau’s solution is found to have degeneracy; lifting of the degeneracy may lead to singularity and self-similar dynamics. Our results compare well with traditional theories of combustion and propose new experiments to study the dynamics of the interface and the flow fields in combustible systems. We further conduct reactive molecular dynamics simulations to elucidate the complexity of chemical processes, to study the destabilizing effect of energy fluctuations on the interface stability, and to illustrate the chemistry-induced instabilities. In summary, we identify the extreme sensitivity of the interface dynamics to the interfacial boundary conditions, including the formal properties of fundamental solutions and the qualitative and quantitative properties of the flow fields. This provides new opportunities for studies, diagnostics, and control of multiphase flows in a broad range of processes in nature and technology.

42 ENGINEERING↗
DOE OSTI2025

Ultrafast low-temperature metal–insulator interface phonon dynamics and heat transport in a Pt/Gd 3 Fe 5 O 12 heterostructure

Interfacial thermal and acoustic phenomena have an important role in quantum science and technology, including in spintronic and spincaloritronic materials and devices. Simultaneous measurements of the low-temperature thermal and acoustic properties of a metal/insulator heterostructure reveal distinct dynamics in the characteristic phonon frequency ranges of acoustic and thermal transport. The measurements probed a heterostructure consisting of a thin film of Pt on the ferrimagnetic insulator gadolinium iron garnet (Gd 3 Fe 5 O 12 , GdIG) grown epitaxially on a gadolinium gallium garnet substrate. Ultrafast structural dynamics within the Pt layer were tracked using time-resolved ultrafast x-ray diffraction and analyzed to probe interfacial acoustic and thermal properties. The rapid heating of the Pt layer by a 400 nm wavelength femtosecond-duration optical pulse produced transient structural changes that provided the stimulus for these measurements. Rapid heating produced a broadband acoustic pulse that was partially reflected by the Pt/GdIG interface. Temporal frequencies up to 740 GHz, corresponding to angular frequencies of several THz, were detected in a wavelet analysis of the acoustic oscillations of the strain in the Pt layer. The structural results were analyzed to determine (i) the acoustic damping coefficient and phonon mean free path in Pt at frequencies of hundreds of GHz and (ii) the Grüneisen anharmonicity parameter. The thermal conductance of the Pt/GdIG interface was tracked using the slower, tens-of-picosecond-scale, dynamics of the initial cooling of the heated Pt layer. Analysis using a model based on the Boltzmann transport equation shows that the phonon transmission is lower at the phonon frequencies relevant to thermal transport than for subterahertz regime acoustics.

Acoustic phenomena↗
DOE OSTI2021

Localizing Clinical Patterns of Blast Traumatic Brain Injury Through Computational Modeling and Simulation

Blast traumatic brain injury is ubiquitous in modern military conflict with significant morbidity and mortality. Yet the mechanism by which blast overpressure waves cause specific intracranial injury in humans remains unclear. Reviewing of both the clinical experience of neurointensivists and neurosurgeons who treated service members exposed to blast have revealed a pattern of injury to cerebral blood vessels, manifested as subarachnoid hemorrhage, pseudoaneurysm, and early diffuse cerebral edema. Additionally, a seminal neuropathologic case series of victims of blast traumatic brain injury (TBI) showed unique astroglial scarring patterns at the following tissue interfaces: subpial glial plate, perivascular, periventricular, and cerebral gray-white interface. The uniting feature of both the clinical and neuropathologic findings in blast TBI is the co-location of injury to material interfaces, be it solid-fluid or solid-solid interface. This motivates the hypothesis that blast TBI is an injury at the intracranial mechanical interfaces. In order to investigate the intracranial interface dynamics, we performed a novel set of computational simulations using a model human head simplified but containing models of gyri, sulci, cerebrospinal fluid (CSF), ventricles, and vasculature with high spatial resolution of the mechanical interfaces. Simulations were performed within a hybrid Eulerian—Lagrangian simulation suite (CTH coupled via Zapotec to Sierra Mechanics). Because of the large computational meshes, simulations required high performance computing resources. Twenty simulations were performed across multiple exposure scenarios—overpressures of 150, 250, and 500 kPa with 1 ms overpressure durations—for multiple blast exposures (front blast, side blast, and wall blast) across large variations in material model parameters (brain shear properties, skull elastic moduli). All simulations predict fluid cavitation within CSF (where intracerebral vasculature reside) with cavitation occurring deep and diffusely into cerebral sulci. These cavitation events are adjacent to high interface strain rates at the subpial glial plate. Larger overpressure simulations (250 and 500kPa) demonstrated intraventricular cavitation—also associated with adjacent high periventricular strain rates. Additionally, models of embedded intraparenchymal vascular structures—with diameters as small as 0.6 mm—predicted intravascular cavitation with adjacent high perivascular strain rates. The co-location of local maxima of strain rates near several of the regions that appear to be preferentially damaged in blast TBI (vascular structures, subpial glial plate, perivascular regions, and periventricular regions) suggest that intracranial interface dynamics may be important in understanding how blast overpressures leads to intracranial injury.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Spatially dependent H-bond dynamics at interfaces of water/biomimetic self-assembled lattice materials

Significance It is challenging to develop biomimetic lattice self-assemblies because such materials need to resemble the flexibility and crystallinity of their biological analog. We show that these materials exhibit unique micro- and mesoscopic-ordered ultrafast hydrogen-bond dynamics, which could be a key feature in the lattice self-assembly: the ultrafast dynamics ensure flexibility, whereas the domain-level ordering reflects crystallinity. This scientific insight cannot be revealed without the ultrafast transient vibrational sum-frequency generation microscope, which integrates ultrafast interfacial spectroscopy with interfacial molecular vibrational imaging––a state-of-the-art development.

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

Bottlebrush Polymers at Liquid Interfaces: Assembly Dynamics, Mechanical Properties, and All-Liquid Printed Constructs

Bottlebrush polymer surfactants (BPSs), formed by the interfacial interactions between bottlebrush polymers (BPs) with poly(acrylic acid) side chains dissolved in an aqueous phase and amine-functionalized ligands dissolved in the oil phase, assemble and bind strongly to the fluid-fluid interface. The ratio between N BB (backbone degree of polymerization) and N SC (side chain degree of polymerization) defines the initial assembly kinetics, interface packing efficiency, and stress relaxation. The equilibrium interfacial tension (γ) increases when N BB < N SC , but decreases when N BB $\gg$ N SC , correlating to a pronounced change in the effective shape of the BPs from being spherical to worm-like structures. The apparent surface coverage (ASC), i.e., the interfacial packing efficiency, decreases as N BB increases. The dripping-to-jetting transition of an injected polymer solution, as well as fluorescence recovery after photobleaching experiments, revealed faster initial assembly kinetics for BPs with higher N BB . Furhter, Euler buckling of BPS assemblies with different N BB values was used to characterize the stress relaxation behavior and bending modulus. The stress relaxation behavior was directly related to the ASC, reflecting the strong influence of macromolecular shape on packing efficiency. The bending modulus of BPSs decreases for N BB < N SC , but increased when N BB $\gg$ N SC , showing the effect of molecular architecture and multisite anchoring. All-liquid printed constructs with lower N BB BPs yielded more stable structured liquids, underscoring the importance of macromolecular packing efficiency at fluid interfaces. Overall, this work elucidates fundamental relationships between nanoscopic structures and macroscopic properties associated with various bottlebrush polymer architectures, which translate to the stabilization of all-fluidic printed constructs.

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

Unique interface and dynamics of the complex of HSP90 with a specialized cochaperone AIPL1

Photoreceptor phosphodiesterase PDE6 is central for visual signal transduction. Maturation of PDE6 depends on a specialized chaperone complex of HSP90 with aryl hydrocarbon receptor-interacting protein-like 1 (AIPL1). Disruption of PDE6 maturation underlies a severe form of retina degeneration. Here, we report a 3.9 Å cryoelectron microscopy (cryo-EM) structure of the complex of HSP90 with AIPL1. This structure reveals a unique interaction of the FK506-binding protein (FKBP)-like domain of AIPL1 with HSP90 at its dimer interface. Unusually, the N terminus AIPL1 inserts into the HSP90 lumen in a manner that was observed previously for HSP90 clients. Deletion of the 7 N-terminal residues of AIPL1 decreased its ability to cochaperone PDE6. Multi-body refinement of the cryo-EM data indicated large swing-like movements of AIPL1-FKBP. Modeling the complex of HSP90 with AIPL1 using crosslinking constraints indicated proximity of the mobile tetratricopeptide repeat (TPR) domain with the C-terminal domain of HSP90. Our study establishes a framework for future structural studies of PDE6 maturation.

60 APPLIED LIFE SCIENCES↗