Complementary Simulations Research Articles

Expanding swirl combustor operability on methane-ammonia-air mixtures using a distributed fuel injection technique and inlet air preheating

The necessity to reduce greenhouse gas emissions has prompted the search for carbon-free fuel alternatives. One such carbon-free fuel source that can be used for power generation in a gas turbine-based system is ammonia. Ammonia combustion poses challenges due to reduced flame speed and reactivity, which can be alleviated by addition of methane or natural gas. However, NOx emissions continue to be an issue, which needs resolution before practical consideration of ammonia as a fuel source. One of the potential solutions that has been proposed is a two-stage, rich-lean combustion process to minimize NOx while ensuring complete reactant consumption. This work evaluates the use of two strategies to widen stability limits for swirl combustors operating on premixed methane-ammonia-air mixtures, which would facilitate the two-stage combustion approach. The first strategy involves the use of a distributed fuel injection approach utilizing a novel micro fuel injection swirler to facilitate homogeneous mixing in a highly compact manner while preventing flashback concerns. The second strategy involves use of inlet air preheating to increase flame stability and delay blow-off. The effectiveness of these strategies in expanding combustor operability limits is studied using experiments conducted in a model swirl-combustor setup designed to measure blow-off limits and evaluate exhaust NOx emissions. Complementary numerical simulations, particularly aimed at understanding NOx production pathways, are carried out using a reactor network model, wherein key inputs pertaining to recirculation volume and mass fraction are generated through detailed reacting flow simulations. The influence of the proposed strategies on NOx emissions are studied and underlying reaction pathways leading to NOx production are analyzed. Results of the study indicate that a distributed fuel injection strategy is able to significantly expand stability limits of a swirl combustor operating on methane-ammonia-air mixtures. Inlet air preheating provides additional expansion of stability limits, ≈ 7% for rich and lean blow-off, however, this is accompanied by increased NOx production, up to 14%, which is undesirable from an emissions standpoint. NOx is found to be significantly lower for rich fuel-air mixtures primarily through the effect of NHi reaction pathways responsible for NO consumption facilitated by the presence of excess NH3.

Influence of Co-enriched surface zones in cemented carbides on the microstructure and mechanical properties of TiN/TiC0.6N0.4/α-Al2O3 coatings

In metal cutting applications functionally graded near-surface zones in cemented carbide substrates are applied to optimize their properties, in particular toughness and hardness. Thus, the present work focuses on the influence of Co-enriched substrate surface zones and their thickness on the microstructure and mechanical properties of state-of-the-art TiN/TiC0.6N0.4/α-Al2O3 coatings synthesized using chemical vapor deposition. Complementary cross-sectional energy dispersive X-ray spectroscopy and electron back-scatter diffraction maps provided insight into the grain size, preferred orientation and phase composition of coatings and substrates. While the hardness and Young's modulus of the coatings were hardly affected by the Co-enriched surface zone and its thickness, nanoindentation maps performed on the cross-sections of the substrates confirmed a lower hardness and Young's modulus in zones with higher Co content. Furthermore, it was found that the Co-enriched surface zone and its thickness have no effect on the thermal crack networks of the coatings. Rockwell-indentation tests demonstrated a reduction of the coating adhesion with increasing thickness of the Co-enriched surface zone. As determined by X-Ray diffraction, the tensile residual stress in both, the TiC0.6N0.4 and α-Al2O3, decreased with increasing thickness of the Co-enriched surface zone. Complementary finite element method simulations have shown that plastic deformation due to creep in the substrate and the Co-enriched surface zone only has a minor influence on the residual stress in the coating. The results obtained within this work contribute to a better understanding of the influence of a Co-enriched surface zone and its thickness on the performance of TiN/TiC0.6N0.4/α-Al2O3 coated cutting tools.

Infrasound propagation with realistic terrain and atmospheres using a finite-difference time-domain method

Numerous infrasound observations and complementary numerical simulations have shown that infrasound propagation is strongly influenced by terrain within approximately 10 km from the source. Recent computational efforts using ray theory have shown that terrain influence extends over hundreds of km and is especially strong for waves ducted in the troposphere. Wind and temperature gradients also have a strong influence on propagation at these distances, which suggests that both terrain and atmospheric structure need to be accounted for in waveform modeling at a wide range of distances. Here we show preliminary results from numerical simulations of linear acoustic propagationthrough a moving, inhomogeneous atmosphere using a finite-difference time domain propagation code. We compare our synthetic waveforms in two and three dimensions with existing community infrasound propagation codes and discuss future developments, including open source licensing. Finally, we present preliminary comparisons between modeling and observations from a large-scale explosion at the Utah Testing and Training Range. This scenario highlights the importance of using full-wave modeling compared to ray methods to explain the observed waveforms. [Work funded by the Defense Threat Reduction Agency. Cleared for release.]

High-pressure behavior of 3.65 Å phase: Insights from Raman spectroscopy

Abstract The 3.65 Å phase [MgSi(OH)6] is a hydrous phase that is predicted to be stable in a simplified MgO-SiO2-H2O (MSH) ternary system at pressures exceeding 9 GPa. Along cold subduction zones, it is likely to transport water, bound in its crystalline lattice, into the Earth’s interior. The 3.65 Å phase consists of Mg and Si octahedral sites attached to the hydroxyl group that forms a hydrogen bond and is predicted to undergo pressure-induced symmetrization of the hydrogen bond. Therefore, in this study, we investigate the high-pressure behavior of the 3.65 Å phase using Raman spectroscopy. We have conducted five distinct compressions up to ~60 GPa using two different pressure-transmitting media—alcohol mixture and neon. At ambient conditions, we identified vibrational modes using complementary first-principles simulations based on density functional perturbation theory. Upon compression, we note that the first derivative of the vibrational modes in the lattice region stiffens, i.e., b1lattice > 0. In contrast, the hydroxyl region softens, i.e., b1OH > 0. This is indicative of the strengthening of hydrogen bonding upon compression. We noticed a significant broadening of vibrational modes related to hydroxyl groups that are indicative of proton disorder. However, within the maximum pressures explored in this study, we did not find evidence for pressure-induced symmetrization of the hydrogen bonds. We used the pressure derivative of the vibrational modes to determine the ratio of the bulk moduli and their pressure derivative. We note that the smaller bulk moduli of hydrous phases compared to the major mantle phases are compensated by significantly larger pressure derivatives of the bulk moduli for the hydrous phases. This leads to a significant reduction in the elasticity contrast between hydrous and major mantle phases. Consequently, the detection of the degree of mantle hydration is likely to be challenging at greater depths.

Analysis of the Effect of Magnetic Field on Solidification of Stainless Steel in Laser Surface Processing and Additive Manufacturing

The problem of surface processing and microstructure refinement in stainless steels in laser surface processing in the presence of an external magnetic field has been studied experimentally and theoretically. The effect of both alternating and permanent magnetic fields is discussed. The experimental part includes microstructure assessment of a thin stainless plate annealed by a quasi-continuous laser in the presence of an electromagnetic acoustic transducer. Complementary analytical calculus and numerical simulations of complex transport phenomena in the melting zone are performed. Based on the received data, the effect of the electromagnetic field on the molten zone under laser melting conditions is evaluated and quantified. The obtained results are relevant to laser surface hardening and additive manufacturing.

Poiseuille flow of a Bingham fluid in a channel with a superhydrophobic groovy wall

Plane Poiseuille flow of a Bingham fluid in a channel armed with a superhydrophobic (SH) lower wall is analysed via a semi-analytical model, accompanied by complementary direct numerical simulations (DNS). The SH surface represents a groovy structure with air trapped inside its cavities. Therefore, the fluid adjacent to the wall undergoes stick–slip conditions. The model is developed based on introducing infinitesimal wall-induced perturbations into the motion equations, followed by Fourier series expansions, and solving the resulting equations as a boundary value problem. The Navier slip law accounts for the slip at the liquid/air interface (assuming the Cassie state). The presented analysis is fairly comprehensive, covering the creeping and inertial regimes for thick channels (via the semi-analytical and DNS solutions). The main dimensionless numbers are the Reynolds ( $Re$ ), Bingham ( $Bi$ ) and slip ( $b$ ) numbers, as well as the groove periodicity length ( $\ell$ ) and the slip area fraction ( $\varphi$ ). By increasing $Bi$ , the perturbation and slip velocity fields grow. As $Re$ increases, the perturbation and slip velocity fields become asymmetric. For certain flow parameters, an unyielded plug zone may appear on the SH wall liquid/air interface, while its formation is accelerated by inertial effects. The results classify the regimes of creeping and inertial flows via predicting the onset of the unyielded plug zone formation at the SH wall.

Design of Peptides for Membrane Insertion: The Critical Role of Charge Separation.

A physical understanding of membrane permeation and translocation by small, positively charged molecules can illuminate cell penetrating peptide mechanisms of entry and inform drug design. We have previously investigated the permeation of the doubly charged peptide WKW and proposed a defect-assisted permeation mechanism where a small molecule with +2 charge can achieve a metastable state spanning the bilayer by forming a membrane defect with charges stabilized by phospholipid phosphate groups. Here, we investigate the membrane permeation of two doubly charged peptides, WWK and WWWK, with charges separated by different lengths. Through complementary experiments and molecular dynamics simulations, we show that membrane permeation was an order of magnitude more favorable when charges were separated by an ∼2-3 Å greater distance on WWWK compared to WWK. These results agree with the previously proposed defect-assisted permeation mechanism, where a greater distance between positive charges would require a less extreme membrane defect to stabilize the membrane-spanning metastable state. We discuss the implications of these results in understanding the membrane permeation of cell-penetrating peptides and other small, positively charged membrane permeants.

Insectivorous bats form mobile sensory networks to optimize prey localization: The case of the common noctule bat

Animals that depend on ephemeral, patchily distributed prey often use public information to locate resource patches. The use of public information can lead to the aggregation of foragers at prey patches, a mechanism known as local enhancement. However, when ephemeral resources are distributed over large areas, foragers may also need to increase search efficiency, and thus apply social strategies when sampling the landscape. While sensory networks of visually oriented animals have already been confirmed, we lack an understanding of how acoustic eavesdropping adds to the formation of sensory networks. Here we radio-tracked a total of 81 aerial-hawking bats at very high spatiotemporal resolution during five sessions over 3 y, recording up to 19 individuals simultaneously. Analyses of interactive flight behavior provide conclusive evidence that bats form temporary mobile sensory networks by adjusting their movements to neighboring conspecifics while probing the airspace for prey. Complementary agent-based simulations confirmed that the observed movement patterns can lead to the formation of mobile sensory networks, and that bats located prey faster when networking than when relying only on local enhancement or searching solitarily. However, the benefit of networking diminished with decreasing group size. The combination of empirical analyses and simulations elucidates how animal groups use acoustic information to efficiently locate unpredictable and ephemeral food patches. Our results highlight that declining local populations of social foragers may thus suffer from Allee effects that increase the risk of collapses under global change scenarios, like insect decline and habitat degradation.

An accelerated analytical method for predicting workpiece velocity and displacement during electromagnetic forming

This paper presents complementary analytical analyses, experiments, and numerical simulations of the electromagnetic tube compression (EMTC) process using a multi-turn axisymmetric coil with a field shaper. In earlier contributions, we proposed an analytical model capable of predicting the magnetic pressure, radial velocity, and radial displacement for EMTC. In the present paper, our understanding of EMTC is expanded with the aid of a modified analytical model, a series of experimental tests with various materials, and 3D coupled electromagnetic-mechanical numerical simulations. First, the analytical model was improved by generating elements across the entire landing area of the field shaper. This modification provided a more accurate induced magnetic pressure in the analytical model. In addition, the experimentally measured coupling coefficients between the coil, field shaper, and workpiece tube were directly incorporated into the analytical model as opposed to utilizing them as correction factors during the magnetic pressure calculation in the previous studies. In the proposed analytical model, at each time increment, the magnetic field geometry is updated in response to the tube deformation. Second, to assess the proposed analytical model, experimental tests with Photon Doppler Velocimetry (PDV) were carried out for three different materials with different thermo-mechanical properties, i.e., Al6061-T6, Cu101, and Cu260 (Brass). Third, to compare the computational cost of the analytical model and to determine the accuracy of the proposed analytical model compared to the existing software packages in the market, a 3D coupled electromagnetic-mechanical finite element model was used. To investigate the influence of discharge energy on tube deformation, all three methods were examined at three different charging energies, i.e., 2.4, 3.6, and 4.8 kJ. Reasonably good agreement between all three approaches validates the ability of the analytical model to accurately capture the deformation velocity and displacement for this complex multi-physics manufacturing process in a computationally cost-effective manner. Such an analytical model can be used as a base model for predicting the impact velocity during electromagnetic pulse welding and crimping processes prior to performing expensive and time-consuming experimental tests or numerical simulations.

Dynamic cryo-mechanical properties of additively manufactured nanocrystalline nickel 3D microarchitectures

Template-assisted electrodeposition is a promising microscale additive manufacturing technique allowing to deposit pure metals with high resolution. To allow the application-relevant design of metamaterials, it is necessary to establish microstructure-mechanical property relationships under extreme conditions. In this work, a novel process based on two-photon lithography was used to synthesize arrays of nanocrystalline nickel micropillars and complex microlattices. This allowed high throughput mechanical testing using a newly developed in situ nanoindenter at unprecedented combination of cryogenic temperatures (160 to 300 K) and strain rates (0.001 to 500 s−1). Strain rate sensitivity was found to increase from ∼ 0.004 at 300 K to ∼ 0.008 at 160 K. Thermal activation analysis showed a decrease in activation volume from 122b3 at 300 K to 45b3 at 160 K and an activation energy of 0.59 eV in line with collective dislocation nucleation as the rate limiting mechanism. Transmission Kikuchi Diffraction allowed quantifying microstructural changes during deformation. As such, a deformation map along with the responsible deformation mechanisms has been ascertained for additively micromanufactured nanocrystalline nickel at unique combinations of extreme temperatures and strain rates. Further, rate-dependent compression of microlattices and complementary finite element simulations using the results from micropillars as constitutive models exemplified the promise of such metal microarchitectures in space and aviation applications.

History-dependent domain and skyrmion formation in 2D van der Waals magnet Fe3GeTe2

The discovery of two-dimensional magnets has initiated a new field of research, exploring both fundamental low-dimensional magnetism, and prospective spintronic applications. Recently, observations of magnetic skyrmions in the 2D ferromagnet Fe3GeTe2 (FGT) have been reported, introducing further application possibilities. However, controlling the exhibited magnetic state requires systematic knowledge of the history-dependence of the spin textures, which remains largely unexplored in 2D magnets. In this work, we utilise real-space imaging, and complementary simulations, to determine and explain the thickness-dependent magnetic phase diagrams of an exfoliated FGT flake, revealing a complex, history-dependent emergence of the uniformly magnetised, stripe domain and skyrmion states. The results show that the interplay of the dominant dipolar interaction and strongly temperature dependent out-of-plane anisotropy energy terms enables the selective stabilisation of all three states at zero field, and at a single temperature, while the Dzyaloshinksii-Moriya interaction must be present to realise the observed Néel-type domain walls. The findings open perspectives for 2D devices incorporating topological spin textures.

Free-Decay Heave Motion of a Spherical Buoy

We examined the heave motion of a spherical buoy during a free-decay drop test. A comprehensive approach was adopted to study the oscillations of the buoy involving experimental measurements and complementary numerical simulations. The experiments were performed in a wave tank equipped with an array of high-speed motion-capture cameras and a set of high-precision wave gauges. The simulations included three sets of calculations with varying levels of sophistication. Specifically, in one set, the volume-of-fluid (VOF) method was used to solve the incompressible, two-phase, Navier–Stokes equations on an overset grid, whereas the calculations in other sets were based on Cummins and mass-spring-damper models that are both rooted in the linear potential flow theory. Excellent agreements were observed between the experimental data and the results of VOF simulations. Although less accurate, the predictions of the two reduced-order models were found to be quite credible, too. Regarding the motion of the buoy, the obtained results indicate that, after being released from a height approximately equal to its draft at static equilibrium (which is about 60% of its radius), the buoy underwent nearly harmonic damped oscillations. The conducted analysis reveals that the draft length of the buoy has a profound effect on the frequency and attenuation rate of the oscillations. For example, compared to a spherical buoy of the same size that is half submerged at equilibrium (i.e., the draft is equal to the radius), the tested buoy oscillated with a period that was roughly 20% shorter, and its amplitude of oscillations decayed almost twice faster per period. Overall, the presented study provides additional insights into the motion response of a floating sphere that can be used for optimal buoy design for energy extraction.

Towards performing high-resolution inelastic X-ray scattering measurements at hard X-ray free-electron lasers coupled with energetic laser drivers.

High-resolution inelastic X-ray scattering is an established technique in the synchrotron community, used to investigate collective low-frequency responses of materials. When fielded at hard X-ray free-electron lasers (XFELs) and combined with high-intensity laser drivers, it becomes a promising technique for investigating matter at high temperatures and high pressures. This technique gives access to important thermodynamic properties of matter at extreme conditions, such as temperature, material sound speed, and viscosity. The successful realization of this method requires the acquisition of many identical laser-pump/X-ray-probe shots, allowing the collection of a sufficient number of photons necessary to perform quantitative analyses. Here, a 2.5-fold improvement in the energy resolution of the instrument relative to previous works at the Matter in Extreme Conditions (MEC) endstation, Linac Coherent Light Source (LCLS), and the High Energy Density (HED) instrument, European XFEL, is presented. Some aspects of the experimental design that are essential for improving the number of photons detected in each X-ray shot, making such measurements feasible, are discussed. A careful choice of the energy resolution, the X-ray beam mode provided by the XFEL, and the position of the analysers used in such experiments can provide a more than ten-fold improvement in the photometrics. The discussion is supported by experimental data on 10 µm-thick iron and 50 nm-thick gold samples collected at the MEC endstation at the LCLS, and by complementary ray-tracing simulations coupled with thermal diffuse scattering calculations.

Quantitative composition determination by ADF-STEM at a low-angular regime: a combination of EFSTEM and 4DSTEM

High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) is a valuable method for composition determination of nanomaterials. However, light elements do not scatter efficiently into the scattering angles employed for HAADF-STEM which hinders the composition determination of material systems containing light elements by HAADF-STEM. This makes the usage of lower scattering angles favourable. Moreover, static atomic displacements (SADs) caused by the small covalent radius of the substituting light elements in semiconductor alloys increase the scattering intensity at low angles. Nevertheless, at low angles, a quantitative match between complementary image simulations and experiments is not straight forward, since e.g. inelastic scattering and correlated phonon movement is often neglected in simulations.In this study, we establish a method to quantify material systems containing light elements at low angles by resolving the remaining sources of discrepancy. An outstanding agreement between simulations and experiments is achieved by using a combination of an in-column energy filter and a fast pixelated detector. By applying this method to GaNxAs1-x quantum wells, a good agreement of the TEM results with results from high-resolution x-ray diffraction is obtained. The method developed enables the nanoscale analysis of functional materials containing light elements, especially in the presence of SADs.

The rheology of confined colloidal hard disks.

Colloids may be treated as "big atoms" so that they are good models for atomic and molecular systems. Colloidal hard disks are, therefore, good models for 2d materials, and although their phase behavior is well characterized, rheology has received relatively little attention. Here, we exploit a novel, particle-resolved, experimental setup and complementary computer simulations to measure the shear rheology of quasi-hard-disk colloids in extreme confinement. In particular, we confine quasi-2d hard disks in a circular "corral" comprised of 27 particles held in optical traps. Confinement and shear suppress hexagonal ordering that would occur in the bulk and create a layered fluid. We measure the rheology of our system by balancing drag and driving forces on each layer. Given the extreme confinement, it is remarkable that our system exhibits rheological behavior very similar to unconfined 2d and 3d hard particle systems, characterized by a dynamic yield stress and shear-thinning of comparable magnitude. By quantifying particle motion perpendicular to shear, we show that particles become more tightly confined to their layers with no concomitant increase in density upon increasing the shear rate. Shear thinning is, therefore, a consequence of a reduction in dissipation due to weakening in interactions between layers as the shear rate increases. We reproduce our experiments with Brownian dynamics simulations with Hydrodynamic Interactions (HI) included at the level of the Rotne-Prager tensor. That the inclusion of HI is necessary to reproduce our experiments is evidence of their importance in transmission of momentum through the system.

Shear-assisted contact aging of single-asperity nanojunctions

Contact aging, i.e., the strengthening of a tribological contact with time, is a phenomenon that is commonly attributed to an increase of the effective contact area between multiasperity surfaces based on contact mechanical processes. Only recently, atomic force microscopy experiments and simulations on single silica nanojunctions have also demonstrated logarithmic aging with contact time for single-asperity contacts and the effects were attributed to a gradual formation of chemical bonds in the contact, thereby suggesting an atomistic mechanism of ``contact aging.'' Generally, this atomic bond-formation process is considered as a shear-assisted thermally activated process, where both temperature and loading conditions are expected to influence the aging behavior. A direct link between aging and temperature has recently been substantiated by temperature-dependent aging experiments and complementary molecular dynamics simulations, but the potential influence of shear stress on single-asperity aging still remains largely elusive. To analyze the role of shear stress, we now apply a simple and semianalytical model for thermally activated bond formation, which explicitly considers the reduction of energy barriers by a shear-stress-related Eyring term. Based on this model, characteristic fingerprints of mechanical shear can be identified in our temperature-dependent contact aging experiments, including, for instance, the counterintuitive decrease of aging effects with increasing temperature. Our results thereby hint at a path to introduce this form of qualitative contact aging to the phenomenological rate and state friction, where the local aging effects might be closely linked to the shear-stress distribution within multiasperity contacts.

Niobium speciation in minerals revealed byL2,3-edges XANES spectroscopy

AbstractThe systematic mineralogy of niobium (Nb) is complex, with more than one hundred species dominated by multicomponent oxides of similar chemistry. The determination of Nb speciation in solids (i.e., the distribution between the phases and the crystal-chemical environment of Nb) is thus a challenge in geological contexts. Here, we present the first Nb L2,3-edges X-ray absorption near-edge structure (XANES) measurements on various Nb minerals and synthetic oxides with geological relevance. The interpretation of Nb L2,3-edges XANES spectra in the light of crystal-field theory shows the sensitivity of spectra to local site symmetry and electronic environment around Nb atoms. Crystal-field multiplet simulations give estimates of the 10Dq crystal-field parameter values for Nb5+, which range from 2.8 to 3.9 eV depending on Nb coordination and Nb—O distances. Rather than a 10Dq vs. R–5 relationship (where R represents the average Nb-O bond distance) expected in a point-charge model, we find a R–3 dependence with the crystal-field splitting for reference materials with octahedrally coordinated Nb. Complementary ligand-field multiplet simulations provide evidence of charge transfer between Nb and O. The contribution of the ionic and covalent characters to the Nb-O bonds is equivalent, unlike more ionic 3d metal–O bonds. This systematic characterization of the L2,3-edges XANES spectral properties of Nb provides information on the mechanisms by which Nb5+ substitutes for Fe3+, Ti4+, or Ce4+ in oxides common in geological contexts. Whereas the substitution of Nb5+ for Ce4+ does not modify the local structure of the cation site in cerianite, the substitution of Nb5+ for Ti4+ in rutile and anatase results in an increase of the cation-ligand distance and a decrease in the symmetry of the cation site. Conversely, the substitution of Nb5+ for Fe3+ in hematite and goethite results in a smaller cation site distortion. Our study demonstrates the usefulness of L2,3-edges XANES spectroscopy to determine Nb speciation in minerals to understand the processes of enrichment of this critical metal.

Control of Flow–Acoustic Resonance Using Sweeping Jets

This study proposes a sweeping jet as a novel solution to control catastrophic flow–acoustic resonance through a combined experimental and scale-adaptive simulation (SAS) strategy. The relationships between resonance intensity and the geometry of the dual sweeping-jet controllers (SJCs) and mass ratio of the jet flow to mainstream flow were established by the wall-pressure measurements. The system with dual SJCs at two upstream channel–branch intersections with spanwise jet sweeping achieved the best control performance at the low mass ratio of . Through complementary simulations, self-sustained unsteady flow dynamics within dual SJCs, strong flow–acoustic resonance within the channel–branch system and complete suppression of the aeroacoustic field by the most efficient dual SJCs were demonstrated. The simulation results were first validated in terms of the frequency and amplitude information of the experimentally measured wall-pressure fluctuations. Subsequently, a proper orthogonal decomposition analysis was conducted and a large-scale synchronous sweeping behavior was observed when the jet flow proceeded from the fluidic oscillators to the free space. Thereafter, SAS results revealed the dual SJCs could remarkably attenuate velocity fluctuations, shear-layer momentum thickness, and Reynolds and Lighthill stresses. These improvements were achieved by completely suppressing the large-scale shear-layer vortex shedding into a series of horseshoe vortices.

Second-Harmonic Enhancement from a Nonlinear Plasmonic Metasurface Coupled to an Optical Waveguide.

Metasurfaces are commonly constructed from two-dimensional arrangements of nanoresonators. Coherent coupling of the nanoresonators through extended photonic modes of the metasurface results in a modified collective optical response, and enhances light–matter interactions. Here we experimentally demonstrate that strong collective resonances can arise also from coupling the metasurface to an optical waveguide. We explore the effect this waveguide-assisted collective interaction has on second-harmonic generation from the hybrid system. Our measurements indicate an enhancement factor of 8 for the transmitted second harmonic in comparison to incoherent collective scattering. In addition, complementary simulations predict about a 100-fold enhancement for the second harmonic that remains confined inside the waveguide. The ability to control the hybrid modes by the waveguide’s design provides broader control over the formation of the collective interaction and new tools to tailor the nonlinear interactions. Our findings pave a promising direction to realize nonlinear photonic circuits with metasurfaces.

Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@MOF systems as Functions of Dye Substitution and the Loading Amount.

Controlling the switching efficiency of photoactive hybrid systems is an obligatory key prerequisite for systematically improving the design of functional materials. By modulating the degree of fluorination and the amount being embedded into porous hosts, the E/Z ratios of fluorinated azobenzenes were adjusted as both functions of substitution and the degree of loading. Octafluoroazobenzene (F8-AZB) and perfluoroazobenzene (F10-AZB) were inserted into porous DMOF-1. Especially for perfluoroazobenzene (F10-AZB), an immense stabilization of the E isomer was observed. In complementary molecular dynamics simulations performed at the DFTB (density functional tight binding) level, an in-depth characterization of the interactions of the different photoisomers and the host structure was carried out. On the basis of the resulting structural and energetic data, the experimentally observed increase in the amount of the Z conformer for F8-AZB can be explained, while the stabilization of E-F10-AZB can be directly related to a fundamentally different interaction motif compared to its tetra- and octafluorinated counterparts.