Direct Coupling Research Articles

Planar waveguide to vertical mode couplers covering the visible to IR spectral range

Planar 45o turning mirrors with metal coating embedded in SU8 polymer waveguides enable waveguide to vertical mode coupling across a broad range of wavelengths from the visible to IR. The fabrication of these 2.5D structures is achieved using relatively simple grayscale lithography in thin film resists, compatible with standard planar lithography methods. Mirror losses of <1 dB are measured from 516 -1630 nm, and direct coupling to single mode fibre is achieved.

Vitreous silica supported metal catalysts for direct non-oxidative methane coupling

Direct non-oxidative methane coupling (NMC) transforms methane into valuable chemicals and hydrogen, which is a promising pathway to boost industrial decarbonization. The reaction, however, is challenged by high C-H bond activation temperature, catalyst coking, and low selectivity towards hydrocarbon products. Here we studied the efficacy of five vitreous silica supported 3d transition metal (Mn, Fe, Co, Ni, and Cu) catalysts (denoted as M/SiO2-v) for NMC. These catalysts were prepared by flame fusion of mixtures of quartz and metal silicate precursors. The metal species in the as-synthesized catalysts were fully or partially oxidized, with their stability following the order of Mn > Fe ≈ Co > Ni > Cu in the NMC reaction. The Cu species has low methane reaction rate, due to the high adsorption and dissociation energies of methane. The Mn and Ni species have high methane reaction and coke formation rates, which is supported by easy kinetics of methane deep dehydrogenation to carbon. In contrast, Fe and Co species showed the best hydrocarbon product selectivity. Particularly, the Co species emerged as the optimal catalyst for NMC, showcasing a balanced methane activation, hydrocarbon formation, and low coke yield. The relationship between the evolved metal species under reaction conditions and their NMC performance was discussed. The present study screens and provides effective catalyst formulations for NMC reactions.

High efficiency deep ultraviolet micro-LED and optical fiber coupling for low power charge management applications

During space gravitational wave detection missions, it is necessary to manage the charge accumulated on the surface of the test mass. A common method involves using optical fibers to transmit ultraviolet (UV) light, leveraging the photoelectric effect for charge management. An important issue in this process is achieving efficient coupling between the UV light source and the optical fiber. In this paper, for the first time we proposed to use DUV micro-LEDs as light sources for charge management systems, which will have lower power consumption. We conducted simulations to investigate the effect of the size ratio between deep ultraviolet (DUV) micro-LEDs and optical fibers on the coupling efficiency. We further employed a direct coupling method to conduct coupling experiments of DUV micro-LEDs and optical fibers with varying wavelengths and sizes. The simulation and experiment results both indicate that, under the influence of both size and divergence angle, there exists an optimal DUV micro-LED size responsible for maximum coupling efficiency between DUV micro-LEDs and optical fibers which is 80 μm when the optical fiber size is 1000 μm. Applying the 80 μm DUV micro-LED in charge management experiments demonstrated the feasibility of using DUV micro-LEDs as light sources for low power charge management systems, achieving rapid charge–discharge rates and high photoelectric current at lower driving electrical power.

Complex nonlinear dynamics of a multidirectional energy harvester with hybrid transduction

Abstract Mechanical energy harvesting has increasing scientific and technological interests due to novel energetic challenges. A critical issue in classical cantilever-based mechanical energy harvesting systems is the lack of multidirectional energy conversion capabilities and, due to that, deviations from the excitation source can drastically reduce their performance. This limitation has led to the development of energy harvesters with attached pendula, serving as a direction coupling mechanism. Nevertheless, the pendulum structure itself can act as an energy absorber, drastically reducing the harvester performance in certain scenarios. In order to overcome this issue, a hybrid transduction multidirectional pendulum-based energy harvester is proposed integrating a piezoelectric element, to capture energy from the principal direction, and an electromagnetic transducer, to harness rotational energy from the pendulum. This paper presents an in-depth analysis of the hybrid multidirectional pendulum-based energy harvester using a nonlinear dynamics perspective to evaluate the energy harvesting performance. A reduced-order model is proposed to represent the essential characteristics of such systems. A parametric analysis using a nonlinear dynamics perspective is carried out to map the system dynamics and performance. The emergence of complex and rich dynamics is observed, including chaos and hyperchaos. Results reveal the most and least effective combinations of structural parameters in terms of energy conversion. Additionally, the dynamical responses and patterns associated with high performance are identified. These responses are often characterized by a blend of irregular complex behaviors, coupled with a mix of oscillatory and rotational patterns of motion, resulting in wider bandwidth systems.

Comparative analysis of direct coupling and MPPT control in standalone PV systems for solar energy optimization to meet sustainable building energy demands

Solar energy, a prominent renewable source, has reached an installed capacity of 71.78 GW in India. This research explored the load demands of the computer center at an engineering college in Tanjore, Tamil Nadu, India. The computer center at the engineering college has an annual energy requirement of 260,552 kWh/Year. Consequently, the research focused on the planning and implementation of a standalone photovoltaic (SAPV) system, assessing it against the institution's total annual energy consumption. The performance ratio and losses of the SAPV system with both direct coupling and an MPPT charge controller was compared. This comparative analysis aimed to evaluate the efficacy of two solar photovoltaic control methods—SAPV direct coupling and Maximum Power Point Tracking control—in optimizing energy harvesting from solar panels.

Welding residual stress analysis based on ABAQUS direct coupling

Abstract Taking the welded joints of the drive axle shell and half shaft casing as the research object, based on the ABAQUS engineering software and its DFLUX subroutine, numerical simulation of the residual stresses of the welded joints before and after the heat treatment is carried out by adopting the direct coupling of temperature-displacement and the method of birth-death unit, to analyze the improvement effect of post-weld heat treatment on the residual stress of welded joints. The results show that the heat treatment process significantly reduces the equivalent peak stress of welded joints, from the original 195.25 MPa to 145.21 MPa, with a decrease of 25.6%. The axial peak stress of the welded joints decreased from 170.94 MPa to 130.84 MPa, with a decrease of 23.5%.

A DSMC-CFD coupling method using surrogate modelling for low-speed rarefied gas flows

A new Micro-Macro-Surrogate (MMS) hybrid method is presented that couples the Direct Simulation Monte Carlo (DSMC) method with Computational Fluid Dynamics (CFD) to simulate low-speed rarefied gas flows. The proposed MMS method incorporates surrogate modelling instead of direct coupling of DSMC data with the CFD, addressing the limitations CFD has in accurately modelling rarefied gas flows, the computational cost of DSMC for low-speed and multiscale flows, as well as the pitfalls of noise in conventional direct coupling approaches. The surrogate models, trained on the DSMC data using Bayesian inference, provide noise-free and accurate corrections to the CFD simulation enabling it to capture the non-continuum physics. The MMS hybrid approach is validated by simulating low-speed, steady-state, force-driven rarefied gas flows in a canonical 1D parallel-plate system, where corrections to the boundary conditions and stress tensor are considered and shows excellent agreement with DSMC benchmark results. A comparison with the typical domain decomposition DSMC-CFD hybrid method is also presented, to demonstrate the advantages of noise-avoidance in the proposed approach. The method also inherently captures the uncertainty arising from micro-model fluctuations, allowing for the quantification of noise-related uncertainty in the predictions. The proposed MMS method demonstrates the potential to enable multiscale simulations where CFD is inaccurate and DSMC is prohibitively expensive.

Homonuclear J-couplings and heteronuclear structural constraints

In magic angle spinning (MAS) experiments involving uniformly 13C,15N proteins, 13C–13C and 13C–15N dipolar recoupling experiments are now routinely used to measure direct dipole–dipole couplings that constrain distances and torsion angles and determine molecular structures. When the distances are short (<4 Å), the direct couplings dominate the evolution of the spin system, and the 13C–13C and 13C–15N J-couplings (scalar couplings) are ignored. However, for structurally interesting >4 Å distances, the dipolar and J-couplings are generally of comparable magnitude, and the variation in J must be included in order to optimize the precision of the experiment. This problem is circumvented in cases with well resolved spectra by using frequency-selective dipolar recoupling methods where the effects of J-couplings are refocused. However, for larger molecules with more spectral crowding, the requisite pulse length to achieve selectivity becomes long and leads to unacceptable sensitivity losses during the pulse or the spectral overlap precludes selective excitation. In this paper, we address this problem with two approaches aimed at facilitating higher precision internuclear distance measurements in systems that are not fully resolved. Namely, (1) we describe an approach for high precision measurements of specific J-couplings using the in-phase anti-phase (IPAP) sequence which is integrated into a non-selective dipolar recoupling technique and (2) we utilize the measured J-couplings to implement a double quantum filter experiment capable of providing the resolution necessary for frequency selective dipolar recoupling techniques without resorting to multidimensional spectroscopy. We illustrate these methods using a 7-peptide segment from the amyloidogenic Sup-35p protein, U-13C/15N-GNNQQNY, where we have measured 25 of the 27 possible one bond 13C–13C J-couplings.

Pseudo-proper two-dimensional electron gas formation

Abstract In spite of the interest in the two-dimensional electron gases (2DEGs) experimentally found at surfaces and interfaces, important uncertainties remain about the observed insulator–metal transitions (IMTs). Here we show how an explicit pseudo-proper coupling of carrier sources with a relevant soft mode significantly affects the transition. The analysis presented here for 2DEGs at polar interfaces is based on group theory, Landau–Ginzburg theory, and illustrated with first-principles calculations for the prototypical case of the LaAlO 3 / SrTiO 3 interface, for which such a structural transition has recently been observed. This direct coupling implies that the appearance of the soft mode is always accompanied by carriers. For sufficiently strong coupling an avalanche-like first-order IMT is predicted.

Robust Electric-Field Control of Colossal Exchange Bias in CrI3 Homotrilayer.

Controlling exchange bias (EB) by electric fields is crucial for next-generation magnetic random access memories and spintronics with ultralow energy consumption and ultrahigh speed. Multiferroic heterostructures have been traditionally used to electrically control EB and interfacial ferromagnetism through weak/indirect coupling between ferromagnetic and ferroelectric films. However, three major bottlenecks (lattice mismatch, interface defects, and weak/indirect coupling in multiferroic heterostructures) remain, resulting in only a few tens of milli-tesla EB field. Here, this study reports a robust electric-field control recipe to dynamically tailor the EB effect in a pure CrI3 homotrilayer on a ferroelectric Y-doped HfO2 (HYO) substrate, and demonstrate a colossal and tunable EB field (HE) from -0.15 to +0.33 T, giving rise to an EB modulation of 0.48 T. The charge doping due to ferroelectric HYO film divides a homo-configuration of CrI3 homotrilayer into one antiferromagnetic (AFM) bilayer CrI3 and one ferromagnetic (FM) monolayer CrI3, favoring direct exchange coupling. The synergies of charge doping and electric field induce a transition of magnetic orders from AFM to FM phase in bilayer CrI3, which is also supported by first-principles calculations, leading to the robust electric control of colossal EB effect. The results therefore open numerous opportunities for exploring 2D spintronics, memories, and braininspired in-memory computing.

Understanding epistatic networks in the B1 β-lactamases through coevolutionary statistical modeling and deep mutational scanning.

Throughout evolution, protein families undergo substantial sequence divergence while preserving structure and function. Although most mutations are deleterious, evolution can explore sequence space via epistatic networks of intramolecular interactions that alleviate the harmful mutations. However, comprehensive analysis of such epistatic networks across protein families remains limited. Thus, we conduct a family wide analysis of the B1 metallo-β-lactamases, combining experiments (deep mutational scanning, DMS) on two distant homologs (NDM-1 and VIM-2) and computational analyses (in silico DMS based on Direct Coupling Analysis, DCA) of 100 homologs. The methods jointly reveal and quantify prevalent epistasis, as ~1/3rd of equivalent mutations are epistatic in DMS. From DCA, half of the positions have a >6.5 fold difference in effective number of tolerated mutations across the entire family. Notably, both methods locate residues with the strongest epistasis in regions of intermediate residue burial, suggesting a balance of residue packing and mutational freedom in forming epistatic networks. We identify entrenched WT residues between NDM-1 and VIM-2 in DMS, which display statistically distinct behaviors in DCA from non-entrenched residues. Entrenched residues are not easily compensated by changes in single nearby interactions, reinforcing existing findings where a complex epistatic network compounds smaller effects from many interacting residues.

Development of a New Thermal-Hydraulic Module for FRENETIC, a Code for the Multiphysics Analysis of Liquid Metal–Cooled Reactors

This paper describes the development of a new thermal-hydraulic (TH) module for the Fast REactor NEutronics/Thermal-hydraulICs (FRENETIC) multiphysics code for the full-core simulation of liquid metal–cooled fast reactors, developed at Politecnico di Torino. The code performs steady-state and transient neutronic (NE) and TH coupled calculations while maintaining a relatively low computational cost thanks to the adoption of simplified physical models. The NE module implements the nodal formulation of the multigroup neutron diffusion equations with delayed neutron precursors whereas the TH module treats the reactor hexagonal assemblies as separate channels, which are individually modeled as one-dimensional in the axial direction, accounting for the thermal coupling in the horizontal direction. The new TH module is more robust and portable while providing improved performance with respect to the previous implementation—also thanks to the adopted OpenMP parallelization. Some physical aspects that were previously neglected, such as the thermal inertia of nonfuel rods, have also been included in the model. The development was carried out in accordance with current best practices for code design, implementation, and testing, thus rendering the code easier to be maintained and possibly to be extended in the future. The code usability has also been improved by means of a set of Python classes purposely developed to simplify the input generation and postprocessing phases. This can potentially widen the usage of FRENETIC within the fast reactor community for the simulation of full-core coupled NE-TH transients and/or as a platform to test new solution methods. The paper also includes the application of this new FRENETIC version to a representative configuration of the Advanced Lead-cooled Fast Reactor European Demonstrator (ALFRED) core design. First, the nominal operating conditions of the ALFRED reactor were simulated, proving that the new upgrade of the code is faster and more robust with respect to the previous one. Then, two accidental transients where NE-TH feedback effects are relevant—an unprotected loss of flow and a total instantaneous blockage of a single fuel assembly—were considered.

Investigation into the electrolysis performance of a novel directly solar irradiated solid oxide electrolysis cell

Current coupling methods linking solar energy to solid oxide electrolysis cell (SOEC) mostly involve indirect coupling, with limited studies exploring direct coupling. This study is the first to evaluate a novel directly solar irradiated solid oxide electrolysis cell, anticipating a reduction in polarization loss incurred during the electrolysis process and improving the electrochemical performance of the system through direct solar irradiation. Additionally, it aims to reduce electric energy consumption required to maintain the high-temperature environment for the reaction and enhance the energy conversion efficiency of the electrolysis system, presenting a unique coupling technology. Hence, this paper proposes and develops the inaugural solar SOEC system, directly harnessing sunlight on the SOEC electrode surface, achieving stable and continuous hydrogen production through experimental methods. Experimental results demonstrate that direct solar irradiation increases the SOEC system’s heating rate by 12 times compared to electric heating, with a notably swifter response time. Under identical electrolysis voltages, the system exhibits significantly higher efficiency under direct solar irradiation than under electric heating. Moreover, for equivalent hydrogen production, the total energy input from solar energy is lower than that from electric heating, saving about 76 % of energy. Under specific conditions—solar radiation power of 123.2 W, electrolysis temperature of 655 °C, cathode-side gas input maintaining a water-hydrogen molar ratio of 8:2, and an electrolysis voltage of 1.5 V—the SOEC system sustains a nearly constant current density of about 359 mA/cm2 for 3 h. Comparative experiments conducted under identical working conditions, both in solar and electrically heated environments, reveal that the electrochemical impedance spectroscopy indicates inhibited mass transfer processes during electrolysis under direct solar irradiation. Consequently, the electrochemical performance of the SOEC system operating under direct solar irradiation was lower than that under electrically heated environments, across varying electrolysis temperatures and water contents. This study uncovers the pivotal influence of direct solar irradiation on concentration losses during the electrolysis process. The corresponding concentration losses can be subsequently mitigated by optimizing the reactor structure of the solar SOEC system.

Sedimentary Greigite Formation

Revised thermodynamic data for greigite (Fe3S4) indicate that it is a stable sedimentary Fe-S phase. Greigite was previously regarded as metastable. Equilibrium computations using revised data explain apparently contradictory observations regarding greigite occurrences in sediments and sedimentary rocks. Greigite has a large stability area in pe-pH space relative to pyrite. It dominates in low pe regimes especially near the lower water stability boundary, which is consistent with its widespread occurrence in methanic sediments. It also has a small but significant stability zone near the sulfate-sulfide stability boundary. Its significance increases in regimes with relatively high dissolved Fe:S ratios, which explains its occurrence in freshwater sediments and iron-enriched marine sediments. It is also a paleoenvironmental marker for transitional environments, especially between freshwater and marine systems. It is stable relative to pyrrhotite and smythite, although their formation together with greigite in low pe environments may be facilitated by catalytic processes. The greigite-smythite (pyrrhotite)-siderite association is a potential marker for ancient methanogenesis. Greigite is relatively sensitive to oxidation and its long-term geological preservation depends mostly on protection from oxidation by low sediment permeability or enclosure in other minerals or organic remains. Most sedimentary and biological greigite forms via equilibrium reactions involving mackinawite-like precursors, with no direct coupling of greigite with pyrite; these minerals form independently during sedimentary diagenesis. Magnetosomal greigite production by magnetotactic bacteria is a consequence of relative greigite stability, its decoupling from pyrite, and its protection from oxidation by cell membranes.

Revealing the Mechanism of Ketonization of Acetic Acid on HBEA Zeolite via Metadynamics Simulations

Ketonization of biomass‐derived carboxylic acids offers a promising approach to remove oxygen and upgrade into valuable chemicals. However, the mechanism on Brønsted acid site (BAS) confined in micropores of zeolite remains elusive, due to the difficulty to observe the reaction intermediates experimentally and to locate the transition state via static density functional theory (DFT) calculations. Herein, ketonization of acetic acid on HBEA at 673 K was studied by metadynamics simulations based on DFT. The first reaction step was the concerted protonation and dehydroxylation of acetic acid, resulting in an electrophilic acylium cation and H2O (ΔG‡ = 1.53 eV). The subsequent likely steps, including C‐C coupling through the nucleophilic attack of acetic acid (path I), ketene (path II), and 1,1‐dihydroxyethene and (path III) toward acylium cation were tracked and compared. The high barriers for formation of more nucleophilic intermediates of ketene and 1,1‐dihydroxyethene made the overall path II and III less favorable than the direct coupling between acetic acid and acylium cation (path I, ΔG‡ = 2.15 eV). These results indicate that acylium cation is a key intermediate, and the C‐C coupling between acetic acid and acylium cation via nucleophilic attach is the most favorable path on BAS confined in zeolite.

Enhancements to quantum communication performance utilizing a prototype photonic lantern and multiplexed single-photon detection.

The optical interfacing between a free-space channel and single-photon detectors (SPDs) can greatly impact the inherent performance of a free-space quantum key distribution receiver. Direct coupling to detectors creates engineering challenges, and a single-mode fiber requires adaptive optics. Using a multimode fiber (MMF) is common; however, larger core diameters limit the achievable bandwidth. We demonstrate a prototype multimode fiber-based photonic lantern that allows us to retain the benefits of the large multimode coupling while transitioning to multiple, less multimodal fibers, reducing bandwidth limitation.

Designing neighboring-site activation of single atom via tunnel ions for boosting acidic oxygen evolution

Realizing an efficient turnover frequency in the acidic oxygen evolution reaction by modifying the reaction configuration is crucial in designing high-performance single-atom catalysts. Here, we report a “single atom–double site” concept, which involves an activatable inert manganese atom redox chemistry in a single-atom Ru-Mn dual-site platform with tunnel Ni ions as the trigger. In contrast to conventional single-atom catalysts, the proposed configuration allows direct intramolecular oxygen coupling driven by the Ni ions intercalation effect, bypassing the secondary deprotonation step instead of the kinetically sluggish adsorbate evolution mechanism. The strong bonding of Ni ions activates the inert manganese terminal groups and inhibits the cross-site disproportionation process inherent in the Mn scaffolding, which is crucial to ensure the dual-site platform. As a result, the single-atom Ru-Ni-Mn octahedral molecular sieves catalyst delivers a low overpotential, adequate mass activity and good stability.

Inverse design of phononic topological pumping in continuous solids

Topological insulators have been widely studied for their unique properties, particularly their ability to propagate energy with minimal losses in a manner that is robust to structural defects. More recently, topological pumping, which provides a mechanism to transport energy from one location to another in a structure without the need for direct coupling between the locations, has emerged as a phenomena of interest. However, previous studies on topological pumping of phonons have been performed without developing an understanding of how the efficiency of the pumping, as well as control over the pumping pathway in continuous solids, can be systematically controlled. Therefore, in this work we introduce a novel framework for the inverse design of continuous structures that can exhibit topological pumping of phonons, that is based on two key steps: (I) shape design of unit cells that not only exhibit topologically non-trivial edge states, but whose edge states span a wide range of phase values and wavenumbers at the excitation frequency to achieve a robust pumping effect; (II) optimizing the functional form to enable nonlinear modulation of the phase, which enables control both over the pumping path, and also the efficiency of the energy transport along the desired pumping pathway. Using this approach, we are able to establish connections between the dynamical properties of the unit cell, and various properties that impact the pumping efficiency, including the bandgap width, wavevector range, unit cell truncation, and the path of the phase modulation. We further demonstrate the ability to perform pumping for both out-of-plane and in-plane elastic waves, as well as for quantum valley Hall-based topological insulators.

Numerical Investigation of flow and combustion process in a hydrogen direction injection rotary engine

The high power-to-weight ratio and zero carbon emission hydrogen rotary engine (HRE) is an attractive development direction of hydrogen-powered systems, which is of great significance in expanding the hydrogen energy diversified utilization and promoting greenhouse gas (GHG) emission reduction. In this paper, a direct injection HRE simulation model coupling chemical reaction kinetics is constructed. The flow and combustion processes are visually presented using computational fluid dynamics (CFD) means, and the effect of the air intake method and hydrogen injection timing on the mixture formation and combustion performance are analyzed. Research finds that the combustion pressure, peak pressure, indicated work and indicated power of the HRE are larger when using methods of the compound or side intake or delaying hydrogen injection strategy. Due to the forward flame propagation characteristics, the combustion process mainly occurs in the front part of the combustion chamber, and the mixture distribution in this area and aggregation near the ignition chamber are more favorable to improving the combustion performance. More gas fuel gathered in the leading or end regions of the chamber will affect the burn rate in the later combustion stage. The preferred scheme is compound AIM with HIT at the early compression stage (CAIM-190), and its peak pressure, indicated work and indicated power improve by 30.9%, 25.5% and 26.6% respectively while combustion duration shortens by 15.3% when comparing to the scheme of minimum peak pressure (PAIM-286). This study can offers basic data to promote the HRE achieving efficient combustion and zero carbon emissions.

Ni-Electrocatalytic CO2 Reduction Toward Ethanol.

The electroreduction of CO2 offers a sustainable route to generate synthetic fuels. Cu-based catalysts have been developed to produce value-added C2+ alcohols; however, the limited understanding of complex C-C coupling and reaction pathway hinders the development of efficient CO2-to-C2+ alcohols catalysts. Herein, a Cu-free, highly mesoporous NiO catalyst, derived from the microphase separation of a block copolymer,is reported, which achieves selective CO2 reduction toward ethanol with a Faradaic efficiency of 75.2% at -0.6V versus RHE. The dense mesopores create a favorable local reaction environment with CO2-rich and H2O-deficient interfaces, suppressing hydrogen evolution and maximizing catalytic activity of NiO for CO2 reduction. Importantly, the C1-feeding experiments, in situ spectroscopy, and theoretical calculations consistently show that the direct coupling of *CO2 and *COOH is responsible for C-C bond formation on NiO, and subsequent reduction of *CO2-COOH to ethanol is energetically facile through the *COCOH and *OC2H5 pathway. The unconventional C-C coupling mechanism on NiO, in contrast to the *CO dimerization on Cu, is triggered by strong CO2 adsorption on the polarized Ni2+-O2- sites. The work not only demonstrates a highly selective Cu-free Ni-based alternative for CO2-to-C2+ alcohols transformation but also provides a new perspective on C-C coupling toward C2+ synthesis.