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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Recombinant FimH Adhesin Demonstrates How the Allosteric Catch Bond Mechanism Can Support Fast and Strong Bacterial Attachment in the Absence of Shear

The FimH protein of Escherichia coli is a model two-domain adhesin that is able to mediate an allosteric catch bond mechanism of bacterial cell attachment, where the mannose-binding lectin domain switches from an ‘inactive’ conformation with fast binding to mannose to an ‘active’ conformation with slow detachment from mannose. Because mechanical tensile force favors separation of the domains and, thus, FimH activation, it has been thought that the catch bonds can only be manifested in a fluidic shear-dependent mode of adhesion. Here, we used recombinant FimH variants with a weakened inter-domain interaction and show that a fast and sustained allosteric activation of FimH can also occur under static, non-shear conditions. Moreover, it appears that lectin domain conformational activation happens intrinsically at a constant rate, independently from its ability to interact with the pilin domain or mannose. However, the latter two factors control the rate of FimH deactivation. Thus, the allosteric catch bond mechanism can be a much broader phenomenon involved in both fast and strong cell-pathogen attachments under a broad range of hydrodynamic conditions. In conclusion, this concept that allostery can enable more effective receptor-ligand interactions is fundamentally different from the conventional wisdom that allostery provides a mechanism to turn binding off under specific conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Decoupling the effects of texture and composition on magnetic properties of Fe-Si sheet processed by shear deformation

Soft magnetic Fe-Si alloys (electrical steels) possess exceptional functional properties such as high permeability, low coercivity, and low core loss, which generally improve with increasing Si content in the alloy. However, Fe-Si alloys containing > 3.5 wt% Si are also characterized by prohibitively low workability and poor ductility that have prevented their efficient commercial production in sheet form by rolling. This has limited their use for improving efficiency of motors and transformers. In this study, hybrid cutting-extrusion (HCE) is used as a single-step thermomechanical processing method to produce continuous Fe-Si alloy sheet with high Si compositions of 4 wt% to 6.5 wt%. HCE sheet is shown to have a homogeneous annealed grain structure and simple-shear crystallographic textures. By controlling the HCE deformation path, varied crystallographic shear textures are created in the sheet. Quasi-static magnetic properties of the HCE sheet are evaluated to decouple the effects of sheet texture and Si composition on resultant permeability and coercivity properties. The results suggest that HCE, with suitable process scaling, is a viable route for production of high-Si content electrical steel sheet for next-generation motors and transformers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The onset of alloying in Cu-Ni powders under high-shear consolidation

Friction consolidation (FC) is a solid phase processing methodology that densifies a material through high-shear deformation and pressure at elevated temperature. The method has garnered interest in the scientific community because of its ability to produce extremely refined and homogeneous microstructures, off-axis texture development, and improved material properties. This manuscript presents an investigation of Cu and Ni material mixing via evaluation of morphological evolution, grain boundary characterization, and compositional analysis to provide insights on the operational alloying mechanisms occurring under high shear and elevated temperature. Using correlative microscopy techniques, we show alloying progresses via a combination of grain boundary diffusion and interfacial roughening at heterophane boundaries. Evidence supporting Cu infiltration along Ni-Ni grain boundaries along with asymmetric diffusion of Cu into Ni grains is highlighted. The resultant, consolidated microstructure was produced directly from a powder compact in ~30 s and exhibited a submicron, equiaxed grain size.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Conversion of real-world aluminum scrap streams into high-performance Al–Mg–Si–Cu automotive alloys using shear assisted processing and extrusion

The conversion of post-consumer aluminum (Al) scrap into usable Al alloys without adding primary Al is challenging because of excess impurities. In this work, >99% post-consumer Twitch, used beverage cans (UBCs), and remelt scrap ingots (RSIs) were used as feedstock materials. As-cast and solution heat-treated feedstock billets were extruded using Shear Assisted Processing and Extrusion (ShAPE) at ~510°C, followed by press quenching. To explore the development of the microstructure, texture, and underlying mechanisms and how they contribute to the overall strengthening in as-extruded and artificially aged samples, scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD) were used to collect microstructure and texture data. The enhanced strength and ductility were corroborated with the microstructural features and crystallographic texture. Simple shear $\textrm{A}/\bar{\textrm{A}}$, $\textrm{A}_1^*/\textrm{A} _2^*$ texture components along with weak $\textrm{C}$ and $\textrm{B}/\bar{\textrm{B}}$ texture components were formed during extrusion; the texture was strengthened after heat treatment. The refined second-phase particles helped to retain the deformed microstructure and texture. The contributions of dislocation and precipitate strengthening were maximized when billets were solution-heat-treated prior to extrusion. This is attributed to the formation of effective supersaturated solid solutions during the ShAPE process, which precipitate out during the peak age treatment. Overall, the highest yield strength of 305 MPa, ultimate tensile strength of 350 MPa, and elongation of 12% were achieved in artificially aged samples, which are comparable to those of Al 6082-T6.

Al alloy↗
DOE OSTI2022

Analysis of scale-dependent kinetic and potential energy in sheared, stably stratified turbulence

Budgets of turbulent kinetic energy (TKE) and turbulent potential energy (TPE) at different scales $\ell$ in sheared, stably stratified turbulence are analysed using a filtering approach. Competing effects in the flow are considered, along with the physical mechanisms governing the energy fluxes between scales, and the budgets are used to analyse data from direct numerical simulation at buoyancy Reynolds number $Re_b=O(100)$ . The mean TKE exceeds the TPE by an order of magnitude at the large scales, with the difference reducing as $\ell$ is decreased. At larger scales, buoyancy is never observed to be positive, with buoyancy always converting TKE to TPE. As $\ell$ is decreased, the probability of locally convecting regions increases, though it remains small at scales down to the Ozmidov scale. The TKE and TPE fluxes between scales are both downscale on average, and their instantaneous values are correlated positively, but not strongly so, and this occurs due to the different physical mechanisms that govern these fluxes. Moreover, the contributions to these fluxes arising from the sub-grid fields are shown to be significant, in addition to the filtered scale contributions associated with the processes of strain self-amplification, vortex stretching and density gradient amplification. Probability density functions (PDFs) of the $Q,R$ invariants of the filtered velocity gradient are considered and show that as $\ell$ increases, the sheared-drop shape of the PDF becomes less pronounced and the PDF becomes more symmetric about $R=0$ .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Bifurcation of equilibrium positions for ellipsoidal particles in inertial shear flows between two walls

We conducted a systematic numerical investigation of spherical, prolate and oblate particles in an inertial shear flow between two parallel walls, using smoothed particle hydrodynamics (SPH). It was previously shown that above a critical Reynolds number, spherical particles experience a supercritical pitchfork bifurcation of the equilibrium position in shear flow between two parallel walls, namely that the central equilibrium position becomes unstable, leading to the emergence of two new off-centre stable positions (Foxet al.,J. Fluid Mech., vol. 915, 2021). This phenomenon was unexpected given the symmetry of the system. In addition to confirming this finding, we found, surprisingly, that ellipsoidal particles can also return to the centre position from the off-centre positions when the particle Reynolds number is further increased, while spherical particles become unstable under this increased Reynolds number. By utilizing both SPH and the finite element method for flow visualization, we explained the underlining mechanism of this reverse of bifurcation by altered streamwise vorticity and symmetry breaking of pressure. Furthermore, we expanded our investigation to include asymmetric particles, a novel aspect that had not been previously modelled, and we observed similar trends in particle dynamics for both symmetric and asymmetric ellipsoidal particles. While further validation through laboratory experiments is necessary, our research paves the road for development of new focusing and separation methods for shaped particles.

Mechanics↗
DOE OSTI2026

Shear-free, inhomogeneous turbulence in a stably stratified fluid

High-resolution large eddy simulations are conducted of locally forced, shear-free turbulence in the presence of an initially sharp density interface. The simulations are reminiscent of oscillating grid turbulence experiments used to isolate the effect of turbulent diffusion and entrainment from background shear. By simulating such a flow we avoid common challenges of the experiments such as secondary-flow contamination due to sidewall effects and the inevitable interaction of the stratifying agent and forcing region. To address the latter concern, we add a heating term (potential energy sink) to the governing equations in the forcing layer, thereby preventing a heat flux through the source region. This modification sets up a continuous stratification in the mixed layer that is often assumed to be negligible in experiments. Despite this difference, we are able to make meaningful comparisons in terms of the overall entrainment rate, which varies as a power law with a turbulent Richardson number. Two exponents, −2 and −1, are measured depending on the definition of the Richardson number and entrainment rate used. The definition leading to −1 is consistent with most experiments, and we argue it is the superior choice if one is able to measure the relevant quantities. We also verify the self-similar scaling of turbulence velocity and length scales in the homogeneous fluid and propose ‘inner’ and ‘outer’ scalings for the stratified cases based on a local Froude number. The detailed scaling results are useful for turbulence model validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Coarse-Grained Simulations of Polyrotaxane Hydrogels under Quiescent and Shear Conditions

Cyclodextrin-based polyrotaxanes (PR) form hydrogels in water through cyclodextrin (CD) aggregation and crystallization. These networks can break under shear flows, making them versatile platforms for extrusion-based 3D printing. To optimize the material properties of 3D-printed PR gels, a microscopic understanding of the structural evolution during 3D printing is necessary. Here, we employ coarse-grained (CG) simulations to reveal the PR assembly process at the molecular level. Our simulations reproduce the experimental crystal morphologies of PR at varying concentrations and chain lengths under quiescent conditions. Using nonequilibrium simulations, we show shear flow ruptures crystalline domain connectivity in PR gels and stacks the lamellae in the gradient direction, allowing the materials to flow during 3D printing. After the cessation of flow, the anisotropic crystal alignment and absence of available dangling PR diminish the intercrystal connectivity. The printed materials are therefore mechanically weaker than the pristine hydrogels, in agreement with experimental results. Nonetheless, by relating the microscopic structural evolution with viscoelastic properties of PR gels and solutions, we elucidate how flow conditions and sample composition affect the 3D printing performance of PR hydrogels.

Smith, Cameron D. [Dartmouth College, Hanover, NH ↗
DOE OSTI2021

Comparison of the Mechanical Properties of a Conjugated Polymer Deposited Using Spin Coating, Interfacial Spreading, Solution Shearing, and Spray Coating

The mechanical properties of π-conjugated (semiconducting) polymers are a key determinant of the stability and manufacturability of devices envisioned for applications in energy and healthcare. These properties—including modulus, extensibility, toughness, and strength—are influenced by the morphology of the solid film, which depends on the method of processing. To date, the majority of work done on the mechanical properties of semiconducting polymers has been performed on films deposited by spin coating, a process not amenable to the manufacturing of large-area films. Here, we compare the mechanical properties of thin films of regioregular poly(3-heptylthiophene) (P3HpT) produced by three scalable deposition processes—interfacial spreading, solution shearing, and spray coating—and spin coating (as a reference). Our results lead to four principal conclusions. (1) Spray-coated films have poor mechanical robustness due to defects and inhomogeneous thickness. (2) Sheared films show the highest modulus, strength, and toughness, likely resulting from a decrease in free volume. (3) Interfacially spread films show a lower modulus but greater fracture strain than spin-coated films. (4) The trends observed in the tensile behavior of films cast using different deposition processes held true for both P3HpT and poly(3-butylthiophene) (P3BT), an analogue with a higher glass transition temperature. Grazing incidence X-ray diffraction and ultraviolet–visible spectroscopy reveal many notable differences in the solid structures of P3HpT films generated by all four processes. Herein, while these morphological differences provide possible explanations for differences in the electronic properties (hole mobility), we find that the mechanical properties of the film are dominated by the free volume and surface topography. In field-effect transistors, spread films had mobilities more than 1 magnitude greater than any other films, likely due to a relatively high proportion of edge-on texturing and long coherence length in the crystalline domains. Overall, spread films offer the best combination of deformability and charge-transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Soft-Shear-Aligned Vertically Oriented Lamellar Block Copolymers for Template-Free Sub-10 nm Patterning and Hybrid Nanostructures

The template-free unidirectional alignment of lamellar block copolymers (l-BCPs) for sub-10 nm high-resolution patterning and hybrid multicomponent nanostructures is important for technological applications. Here we demonstrate a modified soft-shear directed self-assembly (SDSA) approach for aligning pristine l-BCPs and l-BCPs with incorporated polymer grafted nanoparticles (PGNPs), as well as the l-BCPs conversion to aligned gold nanowires, and hybrid of metallic gold nanowire and dielectric silica nanoparticle in the form of line-dot nanostructures. The smallest patterns have a half-pitch as small as 9.8 nm. In all cases, soft-shear is achieved using a high molecular mass polymer topcoat layer, with support on a neutral bottom layer. We also show that the hybrid line-dot nanostructures have a red-shifted plasmonic response in comparison to the neat gold nanowires. These template-free aligned BCPs and nanowires have potential use in nanopatterning applications and the line-dot nanostructures should be useful in the plasmonic sensing of biomolecules and other molecular species based on the plasmonic response of the nanowires.

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

High-Sensitivity Low-Energy Ion Spectroscopy with Sub-Nanometer Depth Resolution Reveals Oxidation Resistance of MoS 2 Increases with Film Density and Shear-Induced Nanostructural Modifications of the Surface

For decades, density has been attributed as a critical aspect of the structure of sputter-deposited nanocrystalline molybdenum disulfide (MoS 2 ) coatings impacting oxidation resistance and wear resistance. Despite its importance, there are few examples in the literature that explicitly investigate the relationship between the density and oxidation behaviors of MoS 2 coatings. Aging and oxidation are primary considerations for the use of MoS 2 coatings in aerospace applications as they inevitably experience prolonged storage in water and oxygen-rich environments prior to use. Oxidation that is either limited to the first few nanometers or through the bulk of the coating can result in seizure due to high initial coefficients of friction or component failure from excessive wear. High-sensitivity low-energy ion spectroscopy (HS-LEIS) and Rutherford backscattering spectrometry (RBS) are both used to understand the extent of oxidation throughout the first ~10 nanometers of the surface of pure sputtered nanocrystalline MoS 2 coatings after high-temperature aging and how it is impacted by the density of coatings as measured by RBS. Results show that low-density coatings (ρ = 3.55 g/cm 3 ) exhibit a more columnar microstructure and voiding, which act as pathways for oxidative species to penetrate and interact with edge sites, causing severe surface and subsurface oxidation. Furthermore, HS-LEIS of surfaces sheared prior to oxidation reveals that the oxidation resistance of low-density MoS 2 coatings can be significantly improved by shear-induced reorientation of the surface microstructure to a basal orientation and elimination of pathways for oxygen into the bulk through compaction of surface and subsurface voids.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Controlling the propagation asymmetry of hyperbolic shear polaritons in beta-gallium oxide

Structural anisotropy in crystals is crucial for controlling light propagation, particularly in the infrared spectral regime where optical frequencies overlap with crystalline lattice resonances, enabling light-matter coupled quasiparticles called phonon polaritons (PhPs). Exploring PhPs in anisotropic materials like hBN and MoO 3 has led to advancements in light confinement and manipulation. In a recent study, PhPs in the monoclinic crystal β-Ga 2 O 3 (bGO) were shown to exhibit strongly asymmetric propagation with a frequency dispersive optical axis. Here, using scanning near-field optical microscopy (s-SNOM), we directly image the symmetry-broken propagation of hyperbolic shear polaritons in bGO. Further, we demonstrate the control and enhancement of shear-induced propagation asymmetry by varying the incident laser orientation and polariton momentum using different sizes of nano-antennas. Finally, we observe significant rotation of the hyperbola axis by changing the frequency of incident light. Our findings lay the groundwork for the widespread utilization and implementation of polaritons in low-symmetry crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Soil moisture gradients strengthen mesoscale convective systems by increasing wind shear

Mesoscale convective systems are a class of storm linked to extensive flooding and other destructive hazards in many regions globally. In West Africa, soil moisture impacts provide a valuable source of predictability for mature storm hazards, but little is known about mature storm sensitivity to soil moisture in other climatic regions. Here we use a storm track dataset, satellite observations and reanalysis fields to investigate the response of mature storms to soil moisture in seven global storm hotspots—West Africa, India, South America, South Africa, Australia and the United States Great Plains. We demonstrate that mesoscale soil moisture gradients (~500 km) can enhance storms by driving increased vertical wind shear conditions, a crucial ingredient for storm organization, through the strengthening of atmospheric temperature gradients. This is evidenced by a 10–30% increase in precipitation feature size and rainfall for the largest storms on days with favourable soil moisture gradients compared with unfavourable gradients. Global simulations confirm that soil moisture gradients influence wind shear. The results demonstrate the importance of soil moisture feedbacks for accurate forecasting of mesoscale convective systems and future projections of extreme events under climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Spin-mediated shear oscillators in a van der Waals antiferromagnet

Understanding how microscopic spin configuration gives rise to exotic properties at the macroscopic length scale has long been pursued in magnetic materials. One seminal example is the Einstein-de Haas effect in ferromagnets, in which angular momentum of spins can be converted into mechanical rotation of an entire object. However, for antiferromagnets without net magnetic moment, how spin ordering couples to macroscopic movement remains elusive. Here we observed a seesaw-like rotation of reciprocal lattice peaks of an antiferromagnetic nanolayer film, whose gigahertz structural resonance exhibits more than an order-of-magnitude amplification after cooling below the Neel temperature. Using a suite of ultrafast diffraction and microscopy techniques, we directly visualize this spin-driven rotation in reciprocal space at the nanoscale. This motion corresponds to interlayer shear in real space, in which individual micro-patches of the film behave as coherent oscillators that are phase-locked and shear along the same in-plane axis. Using time-resolved optical polarimetry, we further show that the enhanced mechanical response strongly correlates with ultrafast demagnetization, which releases elastic energy stored in local strain gradients to drive the oscillators. Finally, our work not only offers the first microscopic view of spin-mediated mechanical motion of an antiferromagnet but it also identifies a new route towards realizing high-frequency resonators up to the millimetre band, so the capability of controlling magnetic states on the ultrafast timescale can be readily transferred to engineering the mechanical properties of nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modeling hydrodynamics, magnetic fields, and synthetic radiographs for high-energy-density plasma flows in shock-shear targets

Three-dimensional FLASH radiation-magnetohydrodynamics (radiation-MHD) modeling is carried out to study the hydrodynamics and magnetic fields in the shock-shear derived platform. Here, simulations indicate that fields of tens of Tesla can be generated via the Biermann battery effect due to vortices and mix in the counterpropagating shock-induced shear layer. Synthetic proton radiography simulations using MPRAD and synthetic X-ray image simulations using SPECT3D are carried out to predict the observable features in the diagnostics. Quantifying the effects of magnetic fields in inertial confinement fusion and high-energy-density plasmas represents frontier research that has far-reaching implications in basic and applied sciences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Linear simulation of kinetic electromagnetic instabilities in a tokamak plasma with weak magnetic shear

Gyrokinetic simulation and eigenvalue calculation of electromagnetic instabilities are carried out for an experimentally observed low-n mode in weak magnetic shear discharge. With different magnetic shear values, the Gyrokinetic Toroidal Code simulation of the ion temperature gradient mode is consistent with the eigenvalue code (HD7) calculation. Due to the sensitivity of the kinetic ballooning mode (KBM) to global equilibrium, the simulation of the KBM deviates from the eigenvalue results, for the ballooning representation used in HD7 satisfies its spatial scale separations. Under a flat safety factor profile, the KBM is more unstable and its mode structure tends to move with the peak of the ion temperature drive. Further simulation of the KBM in an HL-2A-like equilibrium shows that the β excitation threshold of the mode is lower than 0.2% and the dominant toroidal mode number is n = 4, which is consistent with the measured experimental spectrum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Entropy production in model colloidal suspensions under shear via the fluctuation theorem

Dissipative systems often exhibit novel and unexpected properties. This is, for instance, the case of simple liquids, which, when subjected to shear and after reaching a steady state, can exhibit a negative entropy production over finite length scales and timescales. This result, among others, is captured by nonequilibrium relations known as fluctuation theorems. Using nonequilibrium molecular dynamics simulations, we examine how, by fine-tuning the properties of the components of a complex fluid, we can steer the nonequilibrium response of the fluid. More specifically, we show how we control the nonequilibrium probability distribution for the shear stress and, in turn, how often states with a negative entropy production can occur. To achieve this, we start by characterizing how the size for the liquid matrix impacts the probability of observing negative entropy states, as well as the timescale over which these can be observed. We then measure how the addition of larger particles to this liquid matrix, i.e., simulating a model colloidal suspension, results in an increase in the occurrence of such states. As a result, this suggests how modifications in the composition of the mixture and in the properties of its components lead to an increase in the probability of observing states of negative entropy production and, thus, for the system to run in reverse.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗