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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 361 records · Page 20

Rocket-motor spin-test apparatus

Rocket motor spin test apparatus capable of subjecting solid rocket motors to dynamic spin or roll environments encountered in flight

FLIGHT TEST INSTRUMENT↗

Rethinking materials simulations: Blending direct numerical simulations with neural operators

Abstract Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length- and time-scales, due to the complexity of the underlying evolution equations, the nature of multiscale spatiotemporal interactions, and the need to reach long-time integration. We develop a method that blends direct numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism to enable accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this hybrid framework on simulations of microstructure evolution via the phase-field method. Such simulations exhibit high spatial gradients and the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with large speed-up compared to DNS depending on the hybrid strategy utilized. This methodology is generalizable to a broad range of materials simulations, from solid mechanics to fluid dynamics, geophysics, climate, and more.

36 MATERIALS SCIENCE↗

Excited state absorption of pump radiation as a loss mechanism in solid-state lasers

The characteristics of optical pumping dynamics in laser-pumped, rare-earth-doped, solid-state laser materials are investigated by using a tunable alexandrite laser to pump Y3Al5O12:Nd(3+) in an optical cavity. It is found that the slope efficiency of the Nd laser operation depends strongly on the wavelength of the pump laser. For pump wavelengths resulting in low slope efficiencies, intense fluorescence emission is observed from the sample in the blue-green spectral region. This is attributed to the excited-state absorption of pump photons which occurs during radiationless relaxation from the pump band to the metastable state. This type of process is an important loss mechanism for monochromatic pumping of laser systems at specific pump wavelengths.

Kliewer, Michael L.↗

Biologically-inspired rib designs for captured powder damping in additive manufacturing

This paper describes the design and impact testing of laser powder bed fusion 316L stainless steel walls with captured powder cores. The purpose is to determine the effect of biologically-inspired internal ribs on the mode shapes and damping ratios. Comparison is made between five designs: solid and powder core with {no ribs, vertical ribs, hatched ribs, and bat wing ribs}. The powder core increases damping ratios by factors of 2 to 58 depending on the mode number and design. Mode shape and modal parameter evaluations show that the ribbed powder core designs enable tailored dynamics relative to the solid wall.

42 ENGINEERING↗

Towards developing robust solid lubricant operable in multifarious environments

Abstract Conventional solid lubricants such as MoS 2 , graphite, or diamond-like carbon films demonstrate excellent tribological performance but only in specific environments due to their inherent materials properties. This limitation prohibits using these solid lubricants in environments that change dynamically. This study presents the results of a novel solid lubricant that was developed using a combination of solution-processed 2D-molybdenum disulfide and graphene-oxide (GO) that can be deposited on to stainless steel substrates using a simple spray-coating technique and show exceptional performance in multifarious environments namely, ambient (humid) atmosphere, dry nitrogen, and vacuum. The tribological performance of the coatings was evaluated using a ball-on-disc sliding test and demonstrated an excellent wear/friction performance in all environments and coating survived even after 44 km of linear sliding. Transmission electron microscopy and Raman spectroscopy analysis of the tribolayers suggested in-operando friction-induced re-orientation of MoS 2 layers that were protected by GO layers and, an absence of MoO x peaks indicate a strong resistance to intercalation with moisture and oxygen. The simplicity and robustness of the hybrid MoS 2 –GO solid lubricant in mitigating wear-friction behavior of steel-on-steel tribopair in a multifarious environment is a game-changing and is promising for various applications.

36 MATERIALS SCIENCE↗

A commentary on solid lubricants and wear resistant solids for use in extreme environments

The need for high temperature tribological coatings and self-lubricating materials in advanced technology is discussed. A qualitative model for the mechanism of solid lubrication is proposed. The model is based upon microscopic observations of the dynamics of third-body solids in lubricated contacts. In this model, the rheology of plastic flow is suggested as a more general criterion for predicting the lubricating potential of a solid material than, for example, a specific crystal structure. Some examples of layer-lattice and nonlayer-lattice solids that lubricate by virtue of their extreme plasticity, film coherence, and adhesion to the lubricated metal are described. Circumstantial evidence for the model is presented for low shear-strength solids at room temperature and for solids such as calcium fluoride that become lubricative only when their brittle-to-ductile transition temperature is exceeded. Some materials considerations in the selection of hard-coat materials for wear control are also presented.

Sliney, H. E.↗

Extrapolation of thermal conductivity in non-equilibrium molecular dynamics simulations to bulk scale

Predictions of the bulk scale thermal conductivity of solids using non-equilibrium molecular dynamics (MD) simulations have relied on the linear extrapolation of the thermal resistivity versus the reciprocal of the system length in the simulations. Several studies have reported deviation of the extrapolation from linearity near the micro-scale, raising a concern of its applicability to large systems. To investigate this issue, present work conducted extensive MD simulations of silicon with two different potentials (EDIP and Tersoff-II) for unprecedented length scales up to 10.3 μm and simulation times up to 530 ns. For large systems ≥0.35 μm in size the non-linearity of the extrapolation of the reciprocal of the thermal conductivity is mostly due to ignoring the dependence of the thermal conductivity on temperature. To account for such dependence, the present analysis fixes the temperature range for determining the gradient for calculating the thermal conductivity values. However, short systems ≤0.23 μm in size show significant non-linearity in the calculated thermal conductivity values using a temperature window of 500 ± 10 K from the simulations results with the EDIP potential. Since these system sizes are shorter than the mean phonon free path in EDIP (~0.22 μm), the nonlinearity may be attributed to phonon transport. For the MD simulations with the Tersoff-II potential there is no significant non-linearity in the calculated thermal conductivity values for systems ranging in size from 0.05 to 5.4 μm.

42 ENGINEERING↗

Oxide– and Silicate–Water Interfaces and Their Roles in Technology and the Environment

Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human activities such as agriculture, water purification, energy production and storage, environmental contaminant remediation, and nuclear waste repository management. The onset of the 21st century marked the beginning of a more detailed understanding of mineral aqueous interfaces enabled by advances in techniques that use tunable high-flux focused ultrafast laser and X-ray sources to provide near-atomic measurement resolution, as well as by nanofabrication approaches that enable transmission electron microscopy in a liquid cell. This leap into atomic- and nanometer-scale measurements has uncovered scale-dependent phenomena whose reaction thermodynamics, kinetics, and pathways deviate from previous observations made on larger systems. A second key advance is new experimental evidence for what scientists hypothesized but could not test previously, namely, interfacial chemical reactions are frequently driven by “anomalies” or “non-idealities” such as defects, nanoconfinement, and other nontypical chemical structures. Third, progress in computational chemistry has yielded new insights that allow a move beyond simple schematics, leading to a molecular model of these complex interfaces. In combination with surface-sensitive measurements, we have gained knowledge of the interfacial structure and dynamics, including the underlying solid surface and the immediately adjacent water and aqueous ions, enabling a better definition of what constitutes the oxide– and silicate–water interfaces. This critical review discusses how science progresses from understanding ideal solid–water interfaces to more realistic systems, focusing on accomplishments in the last 20 years and identifying challenges and future opportunities for the community to address. Further, we anticipate that the next 20 years will focus on understanding and predicting dynamic transient and reactive structures over greater spatial and temporal ranges as well as systems of greater structural and chemical complexity. Closer collaborations of theoretical and experimental experts across disciplines will continue to be critical to achieving this great aspiration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Superlubric-pinned transition of a two-dimensional solid dusty plasma under a periodic triangular substrate

Here, the superlubric-pinned transition in the depinning dynamics of a two-dimensional (2D) solid dusty plasma modulated by 2D triangular periodic substrates is investigated using Langevin dynamical simulations. When the lattice structure of the 2D solid dusty plasma perfectly matches the triangular substrate, two distinctive pinned and moving ordered states are observed as the external uniform driving force gradually increases from zero. When there is a mismatch between the lattice structure and the triangular substrate, however, on shallow substrates, it is discovered that all of the particles can slide freely on the substrate even when the applied driving force is tiny. This is a typical example of superlubricity, which is caused by the competition between the substrate-particle and particle-particle interactions. If the substrate depth increases further, as the driving force increases from zero, there are three dynamical states consisting of the pinned state, the disordered plastic flow state, and the moving ordered state. In an underdense system, where there are fewer particles than potential well minima, it is found that the occurrence of the three different dynamical states is controlled by the depth of the substrate, which is quantitatively characterized using the average mobility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Integration of discrete-event dynamics and machining dynamics for machine tool: Modeling, analysis and algorithms

Machining dynamics research lays a solid foundation for machining operations by providing stable combinations of spindle speed and depth of cut. Furthermore, machine learning has been applied to predict tool life as a function of cutting speed. However, the existing research does not consider the discrete-event dynamics in machine shop, i.e., the machine tool needs to process a series of parts in queue under various practical production requirements. This paper addresses the integration of discrete-event dynamics and machining dynamics to achieve cost savings in machining. A learning-based cost function is first proposed for the studied integrated optimization problem of machine tool. The proposed cost function utilizes the predicted tool life under different stable cutting speeds for further optimizing speed selection of machine tool to deal with the discrete-event dynamics in machine shop. Then, according to the practical production requirements, effective mathematical optimization models are developed for the related integrated optimization problems with the consideration of cost, makespan and due date, respectively. Numerical results show the effectiveness of our proposed methods and also the potential to be used in practice.

Ma, Mason↗

Time-resolved electrical potential pump – X-ray photoelectron spectroscopy probe developments for investigating dynamic processes occurring at electrochemical interfaces

Electrode–electrolyte interfaces are of critical importance in several fields, including renewable energy, corrosion, and environmental chemistry. However, investigating these interfaces under operational conditions poses considerable challenges due to the limitations of the instrumentation employed. While recent advancements in in situ and operando techniques have enhanced our comprehension of the steady-state properties of solid-liquid interfaces, the dynamic behaviors of these systems remain inadequately explored. This study introduces a time-resolved X-ray photoelectron spectroscopy (XPS) technique designed to capture transient reaction intermediates and charging dynamics at electrified interfaces. The presented proof-of-principle study demonstrates that electrochemical processes, represented by an equivalent electrical circuit (EEC) model, can be probed and understood using square wave voltage pulses of a potentiostat synchronized to the modified data acquisition of an XPS setup. This method offers a valuable alternative to traditional pump–probe techniques, facilitating the investigation of a broader range of electrochemical systems. A dedicated software package for analyzing time- and energy-resolved XPS with a focus on extracting parameters of the EEC is geared towards benchmarking different EECs in future real-world electrochemical experiments.

Electrochemistry↗

Analysis of Transition-Sensitized Turbulent Transport Equations

The dynamics of an ensemble of linear disturbances in boundary-layer flows at various Reynolds numbers is studied through an analysis of the transport equations for the mean disturbance kinetic energy and energy dissipation rate. Effects of adverse and favorable pressure-gradients on the disturbance dynamics are also included in the analysis Unlike the fully turbulent regime where nonlinear phase scrambling of the fluctuations affects the flow field even in proximity to the wall, the early stage transition regime fluctuations studied here are influenced cross the boundary layer by the solid boundary. The dominating dynamics in the disturbance kinetic energy and dissipation rate equations are described. These results are then used to formulate transition-sensitized turbulent transport equations, which are solved in a two-step process and applied to zero-pressure-gradient flow over a flat plate. Computed results are in good agreement with experimental data.

Rumsey, Christopher L.↗

Dynamic certification of a thrust-measuring system for large solid rocket motors

The J-4 Rocket Test Cell and its Thrust Measuring System (TMS) at Arnold Engineering Development Center were modified to provide multicomponent force measurement of large solid rocket motors having nozzle gimbaling capability. To verify the structural integrity of a combined TMS and motor system, a large finite element model of the TMS and motor was developed using the NASTRAN computer program. Due to the importance of obtaining accurate estimates for the dynamic force levels, it was necessary to certify that the model adequately simulated the physical system. This was accomplished by performing a modal analysis test on the TMS and motor combination. The objectives were to discuss the physical characteristics of the TMS and motor that influence the NASTRAN model; to compare the frequency response characteristics computed using the NASTRAN model to those obtained from the modal analysis test; to discuss the experiences gained in modal analysis testing; and to demonstrate how state-of-the-art experimental and analytical methods are used in the design of ground test facilities.

Lemaster, R. A.↗

Elucidating the water–anatase TiO 2 (101) interface structure using infrared signatures and molecular dynamics

The structure and dynamics of water on solid surfaces critically affect the chemistry of materials in ambient and aqueous environments. Here, we investigate the hydrogen bonding network of water adsorbed on the majority (101) surface of anatase TiO 2 , a widely used photocatalyst, using polarization- and azimuth-resolved infrared spectroscopy combined with neural network potential molecular dynamics simulations. Our results show that one monolayer of water saturates the undercoordinated titanium (Ti 5c ) sites, forming one-dimensional chains of molecule hydrogen bonded to surface undercoordinated bridging oxygen (O 2c ) atoms. As the coverage increases, water adsorption on O 2c sites leads to significant restructuring of the water monolayer and the formation of a two-dimensional hydrogen bond network characterized by tightly bound pairs of water molecules on adjacent Ti 5c and O 2c sites. This structural motif likely persists at ambient conditions, influencing the reactions occurring there. In conclusion, the results reported here provide critical details of the structure of the water–anatase (101) interface that were previously hypothesized but unconfirmed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Extension of the Time-Spectral Method to Overset Solvers

Relative motion in the Cartesian or overset framework causes certain spatial nodes to move in and out of the physical domain as they are dynamically blanked by moving solid bodies. This poses a problem for the conventional Time-Spectral approach, which expands the solution at every spatial node into a Fourier series spanning the period of motion. The proposed extension to the Time-Spectral method treats unblanked nodes in the conventional manner but expands the solution at dynamically blanked nodes in a basis of barycentric rational polynomials spanning partitions of contiguously defined temporal intervals. Rational polynomials avoid Runge's phenomenon on the equidistant time samples of these sub-periodic intervals. Fourier- and rational polynomial-based differentiation operators are used in tandem to provide a consistent hybrid Time-Spectral overset scheme capable of handling relative motion. The hybrid scheme is tested with a linear model problem and implemented within NASA's OVERFLOW Reynolds-averaged Navier- Stokes (RANS) solver. The hybrid Time-Spectral solver is then applied to inviscid and turbulent RANS cases of plunging and pitching airfoils and compared to time-accurate and experimental data. A limiter was applied in the turbulent case to avoid undershoots in the undamped turbulent eddy viscosity while maintaining accuracy. The hybrid scheme matches the performance of the conventional Time-Spectral method and converges to the time-accurate results with increased temporal resolution.

Leffell, Joshua Isaac↗

First-Principles Thermodynamic Assessments of Sr-Containing Secondary Phase Formation in La1-xSrxMnO3±δ Perovskites for Solid Oxide Cell Applications

Sr-secondary phase formation is a potentially significant degradation mode threatening solid-oxide cell (SOC) commercial viability. A first-principles thermodynamic study was performed for rhombohedral perovskite (La1-xSrx) MnO3±δ (LSM) to assess its stability against Sr secondary phase formation in SOC applications. In this work, the Sr secondary phase formation reaction free energies were determined by combining ab initio lattice dynamics calculations for the solid phases and an ab initio thermodynamics approach for the gas phases. Furthermore, this approach goes beyond previous thermodynamic modeling studies by integrating first-principles based point-defect equilibria into the analyses. The modeling results indicate an increased tendency to form SrO oxide from LSM upon decreasing the oxygen partial pressure. Additionally, enhancing factors to form the Sr-related secondary phase from the associated SrO activity in LSM are further quantified by considering the equilibrium of SrO reacting with contaminant gas species as a function of temperature and gas pressure.

Defect and phase stability↗

Metal–Organic Frameworks: Challenges Addressed via Magnetic Resonance Spectroscopy

Magnetic resonance spectroscopies occupy a premier position within the chemical sciences by revealing structure and dynamics in molecules and solids associated with photosynthesis, enzymology, Alzheimer proteins, pharmaceuticals, catalysts, polymers, and electronic materials. Here, we review the recent literature contributions of NMR and EPR spectroscopy towards the study of metal–organic frameworks from 2017 to mid-2022. We organize the review around what we perceive to be the intellectual challenges in MOF research: structure, dynamics, synthesis, properties, and function.

47 OTHER INSTRUMENTATION↗