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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Elastic forces drive nonequilibrium pattern formation in a model of nanocrystal ion exchange

The widely used process of nanocrystal ion exchange operates out of thermodynamic equilibrium and can require mixing components of varying sizes. Here we use theory and computer simulation to study a simple model which captures these two basic features of ion exchange reactions. We show that a strong driving force for exchange among different-sized species creates nonequilibrium patterns within model nanocrystals. We further demonstrate that such patterns can be thermodynamically stable within core/shell nanocrystals. These results help us understand the heterostructures formed in ion-exchanged nanocrystals and suggest strategies for leveraging elasticity to design patterns in nanoscale materials. Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species, remain poorly understood. Here we explore an idealized model for ion exchange in which a chemical potential drives compositional defects to accumulate at a crystal’s surface. These impurities subsequently diffuse inward. We find that the nature of interactions between sites in a compositionally impure crystal strongly impacts exchange trajectories. In particular, elastic deformations which accompany lattice-mismatched species promote spatially modulated patterns in the composition. These same patterns can be produced at equilibrium in core/shell nanocrystals, whose structure mimics transient motifs observed in nonequilibrium trajectories. Moreover, the core of such nanocrystals undergoes a phase transition—from modulated to unstructured—as the thickness or stiffness of the shell is decreased. Our results help explain the varied patterns observed in heterostructured nanocrystals produced by ion exchange and suggest principles for the rational design of compositionally patterned nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Calculation of the transient motion of elastic airfoils forced by control surface motion and gusts

The time-domain equations of motion of elastic airfoil sections forced by control surface motions and gusts were developed for the case of incompressible flow. Extensive use was made of special functions related to the inverse transform of Theodorsen's function. Approximations for the special cases of zero stream velocity, small time, large and time are given. A numerical solution technique for the solution of the general case is given. Examples of the exact transient response of an airfoil are presented.

Balakrishnan, A. V.↗
NASA NTRS1977

Separated-flow unsteady pressures and forces on elastically responding structures

Broadband rms, spectral density, and spatial correlation information that characterizes the fluctuating pressures and forces that cause aircraft buffet is presented. The main theme is to show the effects of elasticity. In order to do so, data are presented that were obtained in regions of separated flow on wings of wind-tunnel models of varying stiffness and on the wing of a full-scale aircraft. Reynolds number effects on the pressure fluctuations are also discussed.

Coke, C. F.↗
NASA NTRS1977

Separated-flow unsteady pressures and forces on elastically responding structures

Broadband rms, spectral density, and spatial correlation information that characterizes the fluctuating pressures and forces that cause aircraft buffet is presented. The main theme of the paper in describing buffet excitation is to show the effects of elasticity. Data are presented that were obtained in regions of separated flow on wings of wind-tunnel models of varying stiffness and on the wing of a full scale aircraft. Reynolds number effects on the pressure fluctuations are also discussed.

Coe, C. F.↗
NASA NTRS1980

Self-excited rotor whirl due to tip-seal leakage forces

The limitations in the performance of turbomachines which arise as a result of selfexcited vibration were investigated. Bearing forces, elastic hysteresis, and forces from fluid flow through clearances were considered as possible origins. A theoretical evaluation was made to determine the dependence of the forces form the leakage losses and from rotating flow in radial gaps.

Leie, B.↗
DOE OSTI2023

Range and strength of mechanical interactions of force dipoles in elastic fiber networks

Mechanical forces generated by myosin II molecular motors drive diverse cellular processes, most notably shape change, division and locomotion. These forces may be transmitted over long range through the cytoskeletal medium – a disordered, viscoelastic network of biopolymers. The resulting cell size scale force chains can in principle mediate mechanical interactions between distant actomyosin units, leading to self-organized structural order in the cell cytoskeleton. Inspired by such force transmission through elastic structures in the cytoskeleton, we consider a percolated fiber lattice network, where fibers are represented as linear elastic elements that can both bend and stretch, and the contractile activity of myosin motors is represented by force dipoles. Then, by using a variety of metrics, we show how two such contractile force dipoles interact with each other through their mutual mechanical deformations of the elastic fiber network. As a prelude to two-dipole interactions, we quantify how forces propagate through the network from a single anisotropic force dipole by analyzing clusters of nodes connected by highly strained bonds, as well as through the decay rate of strain energy with distance from a force dipole. We show that predominant fiber bending screens out force propagation, resulting in reduced and strongly network configuration-dependent dipole interactions. On the other hand, stretching-dominated networks support longer-ranged inter-dipole interactions that recapitulate the predictions of linear elasticity theory. By characterizing the differences between tensile and compressive force propagation in the fiber network, we show how inter-dipole interaction depends on the dipoles’ mutual separation and orientation. The resulting elastic interaction energy may mediate a force between multiple distant dipoles, leading to their self-organization into ordered configurations. In conclusion, this provides a potential pathway for active mechanical force-driven structural order in elastic biopolymer networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Microphase Separation of Randomly Linked Branched Polystyrene/Polylactic Acid for Formation of Cocontinuous Nanostructures

Cocontinuous polymeric nanomaterials have gained attention for their ability to preserve distinct properties of constituent microphases within a single material. Randomly linked copolymer networks have shown very wide stability windows for disordered cocontinuous phases (extending over ≈ 30 wt % in composition), but the reliance on a network architecture prevents subsequent solution- or melt-processing. Furthermore, the key factors contributing to cocontinuity have remained unclear. We recently found that randomly linked star copolymers (RSCs) can exhibit a cocontinuous window as wide as 25 wt % in the case of 4-arm stars, suggesting that while a network architecture is not essential for the formation of disordered cocontinuous phases, the presence of random elastic forces in such architectures may indeed facilitate their formation. In addition, the behavior was found to be highly sensitive to arm number, with 6-arm RSCs exhibiting almost no cocontinuous phase. These results raised a key mechanistic question regarding the contribution of random elastic forces, originating from strands that bridge between junctions, in stabilizing disordered cocontinuous phases. In the current study, we synthesized randomly linked branched copolymers (RBCs) of polystyrene (PS) and poly(D,L-lactic acid) (PLA), which represent an intermediate architecture between networks and stars. This approach allows for the introduction of elastic contributions from strands bridging between different junctions, while still maintaining the processability advantages of a non-network architecture. The cocontinuous regions of the PS/PLA RBCs, with varying polymer and linker functionalities (f p and f l , respectively), were characterized by small-angle X-ray scattering, gravimetry, and scanning electron microscopy. We found that the cocontinuous windows of RBCs typically expanded with increasing elastic contributions and exhibited reduced sensitivity to junction-functionality compared to RSCs. Notably, RBCs with f p = 1.50 and f l = 3, which had large molecular weights due to proximity to the gel point, achieved a cocontinuous window of ≈ 34 wt %, which is almost twice as wide as analogous 3-arm RSCs and comparable to randomly linked networks. Leveraging this robust cocontinuity and solution-processability, we fabricated a film of interconnected nanoporous PS.

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

Formation of Disordered Cocontinuous Phases by Randomly Linked Star Copolymers

Cocontinuous polymeric nanostructures have garnered significant interest due to their ability to combine different properties of two separate polymer domains. Randomly linked copolymer networks have proven to be especially robust for formation of disordered cocontinuous phases across wide composition ranges (≈30 wt % or more). While theoretical treatments of microphase-separated networks have focused primarily on the role of random elastic forces imposed on the self-assembled nanostructures by virtue of the network architecture, experimental studies seeking to disentangle these contributions from other potential effects, such as dispersity in preferred interfacial curvatures, have been scarce. To provide insight into this matter, we here study the self-assembly of randomly linked star copolymers (RSCs), constructed by linking premade polymer arms of polystyrene (PS) and poly(d,l-lactide) (PLA) using 3, 4, and 6-functional connectors. This architecture yields similar distributions of preferred curvature as networks made using corresponding difunctional strands, but lacks the elastic forces imposed by a network architecture. Gravimetry and small-angle X-ray scattering, coupled with scanning electron microscopy, were performed to identify the percolation of PS/PLA RSCs. Remarkably, the 4-arm RSC system exhibited a disordered cocontinuous window of ≈25 wt %, indicating that dispersity in preferred curvature can in some cases be sufficient to robustly drive formation of this morphology. However, the other RSC architectures showed smaller cocontinuous ranges, which we interpret in terms of the influence of homopolymer stars in the 3-arm case and the narrower distribution of preferred interfacial curvatures in the 6-arm case. Finally, thin layers of interconnected porous PS were achieved by solution-processing, suggesting that RSCs have the potential to serve as a robust and easily processable cocontinuous polymeric nanomaterials in both bulk and membrane geometries.

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

A comprehensive model of Drosophila epithelium reveals the role of embryo geometry and cell topology in mechanical responses

In order to understand morphogenesis, it is necessary to know the material properties or forces shaping the living tissue. In spite of this need, very few in vivo measurements are currently available. Here, using the early Drosophila embryo as a model, we describe a novel cantilever-based technique which allows for the simultaneous quantification of applied force and tissue displacement in a living embryo. By analyzing data from a series of experiments in which embryonic epithelium is subjected to developmentally relevant perturbations, we conclude that the response to applied force is adiabatic and is dominated by elastic forces and geometric constraints, or system size effects. Crucially, computational modeling of the experimental data indicated that the apical surface of the epithelium must be softer than the basal surface, a result which we confirmed experimentally. Further, we used the combination of experimental data and comprehensive computational model to estimate the elastic modulus of the apical surface and set a lower bound on the elastic modulus of the basal surface. More generally, our investigations revealed important general features that we believe should be more widely addressed when quantitatively modeling tissue mechanics in any system. Specifically, different compartments of the same cell can have very different mechanical properties; when they do, they can contribute differently to different mechanical stimuli and cannot be merely averaged together. Additionally, tissue geometry can play a substantial role in mechanical response, and cannot be neglected.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1991

Vortical flow computations on a flexible blended wing-body configuration

Flows over blended wing-body configurations are often dominated by vortices. The unsteady aerodynamic forces due to such flows can couple with the elastic forces of the wing and lead to aeroelastic oscillations. Such aeroelastic oscillations can impair the performance of an aircraft; it is necessary to account for structural properties of the configuration and solve the aerodynamic and aeroelastic equations of motion simultaneously. The flow is modeled using the Navier-Stokes equations coupled with the aeroelastic equations of motion. Computations are made for a blended wing-body configuration at flow conditions dominated by vortices and separation. The computed results are validated with the available experimental data. Sustained aeroelastic oscillations observed in the wind tunnel are successfully simulated for freestream Mach = 0.975, alpha of 8.0 deg, and a frequency of about 2 Hz.

Guruswamy, Guru P.↗
NASA NTRS1976

Computer simulation of earthquakes

Two computer simulation models of earthquakes were studied for the dependence of the pattern of events on the model assumptions and input parameters. Both models represent the seismically active region by mechanical blocks which are connected to one another and to a driving plate. The blocks slide on a friction surface. In the first model elastic forces were employed and time independent friction to simulate main shock events. The size, length, and time and place of event occurrence were influenced strongly by the magnitude and degree of homogeniety in the elastic and friction parameters of the fault region. Periodically reoccurring similar events were frequently observed in simulations with near homogeneous parameters along the fault, whereas, seismic gaps were a common feature of simulations employing large variations in the fault parameters. The second model incorporated viscoelastic forces and time-dependent friction to account for aftershock sequences. The periods between aftershock events increased with time and the aftershock region was confined to that which moved in the main event.

Cohen, S. C.↗
NASA NTRS1977

Computer simulation of earthquakes

In a computer simulation study of earthquakes a seismically active strike slip fault is represented by coupled mechanical blocks which are driven by a moving plate and which slide on a friction surface. Elastic forces and time independent friction are used to generate main shock events, while viscoelastic forces and time dependent friction add aftershock features. The study reveals that the size, length, and time and place of event occurrence are strongly influenced by the magnitude and degree of homogeneity in the elastic, viscous, and friction parameters of the fault region. For example, periodically reoccurring similar events are observed in simulations with near-homogeneous parameters along the fault, whereas seismic gaps are a common feature of simulations employing large variations in the fault parameters. The study also reveals correlations between strain energy release and fault length and average displacement and between main shock and aftershock displacements.

Cohen, S. C.↗
DOE OSTI2025

Machine learning interatomic potential for predicting the thermal properties of uranium nitride

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential framework. The MLIP was trained on density functional theory (DFT) data and validated against various quantities including energies, forces, elastic constants, phonon dispersion, and defect formation energies, achieving excellent agreement with DFT calculations, prior experimental results, and our thermal conductivity measurement. The potential was then employed in molecular dynamics simulations to predict key thermal properties such as melting point, thermal expansion, specific heat, and lattice thermal conductivity. To further assess model accuracy, we fabricated a UN sample and performed new thermal conductivity measurements representative of single-crystal properties, which showed strong agreement with the MLIP predictions. This work confirms the reliability and predictive capability of the developed potential for determining the thermal properties of UN.

36 - MATERIALS SCIENCE↗
DOE OSTI2023

Self-assembly of co-continuous nanostructured copolymer templates with compositional and architectural dispersity

In our previous DOE-supported project (DE-SC0016208), we demonstrated that a particular architecture dubbed ‘randomly end-linked copolymer networks’ (RECNs) led to especially robust self-assembly of disordered cocontinuous nanostructures. Such structures, wherein both microphases are fully percolating in three dimensions, are attractive for a wide-variety of energy-relevant applications including purification membranes, separators in batteries and fuel cells, catalyst supports, and high surface area electrodes. In the current project we sought to substantially extend our fundamental understanding of how different types of randomness in blocky copolymer architecture contribute to the robust formation of disordered cocontinuous nanostructures. To do so, we filled in the sizable gap between the previously studied cases of randomly linked linear multiblock copolymers and RECNs by studying two intermediate cases: (i) random miktoarm star polymers, which contain dispersity in the number of the two chemically-incompatible strands located at each junction and therefore the preferred interfacial curvature of each polymer, and (ii) randomly branched copolymers, which also possess bridging strands that stretch across domains and apply local ‘elastic’ forces to the interfaces. In addition, we studied a different network architecture, statistically crosslinked copolymer networks, that is more straightforward to prepare using chain growth polymerization methods, enabling more facile formation of cocontinuous nanostructures. Finally, we extended our approaches from model systems based on polystyrene and poly(lactic acid) to copolymer architectures containing either (i) polysulfone, an engineering polymer that provides excellent mechanical properties for membrane applications, or (ii) polyacrylonitrile, providing a convenient route to nanoporous carbon materials.

36 MATERIALS SCIENCE↗
NASA NTRS1976

In situ investigation of the mobility of small gold clusters on cleaved MgO surfaces

The mobility of small clusters of gold (about 10 A in diameter) on electron-beam-cleaved MgO surfaces was studied by in situ transmission electron microscopy under controlled vacuum and temperature conditions. During the first 10 min following a deposition at room temperature, over 10 per cent of the crystallites moved over short distances (about 20 A) discontinuously, with a velocity greater than 150 A/sec. Eighty per cent of the mobility events were characterized by the avoidance of proximity of other crystallites, and this was tentatively explained as the result of repulsive elastic forces between the interacting crystallites.

Metois, J. J.↗
NASA NTRS1978

Numerical and laboratory simulation of fault motion and earthquake occurrence

Simple linear rheologies were used with elastic forces driving the main events and viscoelastic forces being important for aftershock and creep occurrence. Friction and its dependence on velocity, stress, and displacement also plays a key role in determining how, when, and where fault motion occurs. The discussion of the qualitative behavior of the simulators focuses on the manner in which energy was stored in the system and released by the unstable and stable sliding processes. The numerical results emphasize the statistics of earthquake occurrence and the correlations among source parameters.

Cohen, S. C.↗
NASA NTRS1979

Numerical and laboratory simulation of fault motion and earthquake occurrence

This paper reviews the simulation of earthquake occurrence by numerical and laboratory mechanical block models. Simple linear rheological elements are used with elastic forces driving the main events and viscoelastic forces being important for aftershock and creep occurrence. Friction and its dependence on velocity, stress, and displacement also play a key role in determining how, when, and where fault motion occurs. The discussion of the qualitative behavior of the simulators focuses on the manner in which energy is stored in the system and released by the unstable and stable sliding processes. The numerical results emphasize the statistics of earthquake occurrence and the correlations among source parameters.

Cohen, S. C.↗