Central Position Research Articles

Resonant structure for improved directionality and extraction of single photons

Abstract Fluorescent atomic defects, particularly in dielectric materials such as diamond, are promising for several emerging quantum applications. However, efficient light extraction, directional emission, and narrow spectral emission are key challenges. We have designed a dielectric metasurface exploiting Mie-resonance and Kerker conditions to address these issues. Our designed diamond metasurface, tailored for nitrogen-vacancy (NV) defect centers in diamond, predicts up to 500x improvement in the collection of 637 nm (zero phonon line) photons over that from the bare diamond. Our design achieves highly directional emission, predominantly emitting in a 20° lobe in the forward direction. This makes the light collection more efficient, including fiber-based collection. The predicted results are stable against the position of the emitter placed in the metaelement, thus alleviating the challenging fabrication requirement of precise positioning of the defect center. Equally importantly, our design approach can be applied to enhance single photon emission also from other defects such as SiV, other materials such as hBN, and other sources such as quantum dots.

Towards measuring absolute residual stress by HR-EBSD with simulated reference patterns

The High-Resolution Electron Backscatter Diffraction (HR-EBSD) technique has drawn attention in recent years, mainly thanks to its ability to assess the elastic strain/stress state with a sub-micron spatial resolution. Each diffraction pattern is correlated with a reference one, and the strain level relative to the reference is retrieved in the procedure. Several studies have attempted to use dynamically simulated diffraction patterns as references to access absolute strain/stress states to circumvent the difficulty of finding a strain-free reference pattern, which is often inaccessible. Numerous factors need to be considered and corrected to register better experimental and simulated diffraction patterns, such as the accurate positioning of the projection center, Kikuchi band (K-band) brightness asymmetry, K-band gray level reversal, optical distortion, or non-uniform electron energy. Here, an integrated digital image correlation method is proposed to register experimental patterns to a master pattern defined on a sphere, where the difficulties with experimental patterns are, for the most part, corrected efficiently. Due to the shallow inspection depth of EBSD, the free-surface property (vanishing stress vector at the observation surface) is also adopted to reduce the degrees of freedom and enhance precision. Through several tests on high-quality experimental patterns, the proposed method proves robust and precise. Both the systematic and random errors of the residual strain results are several 10−4. The method also allows the simultaneous determination of residual stress and the projection center coordinates.

Laser Spectroscopic Characterization of Supersonic Jet-Cooled 2,6-Diazaindole (26DAI).

The article presents a comprehensive laser spectroscopic characterization of a nitrogen-rich indole derivative, namely, 2,6-diazaindole (26DAI), in the gas phase. A supersonic jet-cooled molecular beam of 26DAI was characterized using two-color resonant two-photon ionization (2C-R2PI) and laser-induced fluorescence spectroscopy (LIF) to investigate the electronic excitation. The S1 ← S0 origin transition was obtained at 33915 cm-1, which was red-shifted from that of one (indole) and two (7-azaindole) nitrogen-containing indole derivatives by 1317 and 713 cm-1, respectively. The molecular orbital and energy analysis for the S1 ← S0 transition shows the significant stabilization of LUMO on subsequent N-insertion, resulting in the lowering of the S1 ← S0 (ππ*) transition energy. The single vibronic level fluorescence spectrum from the vibrationless S1 state of the molecule was recorded. The spectrum displayed an extensive Franck-Condon activity until 2500 cm-1 for the vibrational modes of the S0 state of the 26DAI molecule. The experimental ground state vibrational frequencies were compared to the calculated ones obtained at three different levels of theories. More accurate results were found at DFT B3LYP-D4 than those at the wave function-based MP2 and CCSD levels of theories. Further, the N-H stretching frequency of 26DAI in the S0 state was measured at 3524 cm-1 using fluorescence-dip infrared (FDIR) spectroscopy. The stability of 26DAI against ionization radiation was probed by measuring the two-color photoionization energy (IE2P) of 26DAI at 71866 cm-1. The IE2P value is significantly higher than those of N-poor counterparts (indole and 7-azaindole). The NBO charges and spin density (SD) values of the 26DAI molecule have shown that electronegative N(6) makes the cationic ground state less stable due to the position of the positive centers on the N atom. The results provided insights into the stability of N-rich biomolecules against photodamage. The current investigation can shed light on nature's way of stabilizing biomolecules with a possible N-insertion mechanism.

Uncertainty study of two-phase flow distribution characteristics measurement based on bubble trajectory tracking method

Bubbles undergo complex motions such as nonlinear trajectories in two-phase flow, where the position, velocity magnitude, and direction of bubble centers continuously change as they evolve under the influence of forces. The complexity of bubble trajectory increases the difficulty in measuring the flow field distribution characteristics, which has been understudied in the previous. The bubble trajectory tracking model based on the Monte Carlo method is constructed to study the uncertainty of two-phase flow distribution characteristics measurement by the conductivity probe. The Monte Carlo method is adopted to randomly generate the bubble velocity at the initial moment and the bubble force characteristics are embedded to simulate the three-dimensional motion of the bubble. The influence of various factors on the distribution of effective bubble numbers and velocity relative error at the local point is quantitatively analyzed. It is found that the lateral spacing of the sensors has the greatest influence on the measurement results of small-sized bubbles, the accuracy is greatly reduced when the space is larger than the radius of the measured bubbles. Moreover, the measurement accuracy of the probe for medium-sized bubbles is high, and the effect of bubble lateral velocity and aspect ratio on the effective bubble ratio and velocity relative error is negligible. In addition, the maximum measurement range of the probe at local points is investigated which is found to be 4 mm in the lateral direction and 2 mm in the longitudinal direction. Finally, uniformly distributed bubbles are generated in a 20 mm × 10 mm transverse plane and the distribution of the effective bubble ratio of the probe is found to be consistent at different measurement points, which verifies the reliability of the probe measurement.

Convolutional-Neural-Network-Based Autonomous Navigation of Hera Mission Around Didymos

The European Space Agency (ESA)’s Hera mission requires autonomous visual-based navigation in order to safely orbit around the target binary asteroid system Didymos and its moon Dimorphos in 2027. Nevertheless, the performance of optical-based navigation systems depends on the intrinsic properties of the image, such as high Sun phase angles, the presence of other bodies, and, especially, the irregular shape of the target. Therefore, to improve the navigation performance, thermal and/or range measurements from additional onboard instruments are usually needed to complement optical measurements. However, this work addresses these challenges by developing a fully visual-based autonomous navigation system using a convolutional-neural-network (CNN)-based image processing (IP) algorithm and applying it to the detailed characterization phase of the proximity operation of the mission. The images taken by the onboard camera are processed by the CNN-based IP algorithm that estimates the position of the geometrical centers of Didymos and Dimorphos, the range from Didymos, and the associated covariances. The results show that the developed algorithm can be used for a fully visual-based navigation for the position of the Hera spacecraft around the target with good robustness and accuracy.

The influence of the bounding surface on the structural ordering of short chains of oligoetherimides.

In this study, we have conducted a comparative analysis of the structural ordering of short oligoetherimide chains (dimers) near the bounding surface, depending on the structure of that surface. In order to clarify the possibility of oligoetherimide ordering along the symmetry axes of graphene, two types of bounding surfaces were considered: graphene, with a regular discrete position of interaction centers (carbon atoms), and a smooth, structureless impermeable wall. The chemical structures of the considered dimers consist of two repeating units of BPDA-P3, ODPA-P3, or aBPDA-P3 thermoplastic polyetherimides. Using all-atom molecular dynamics simulations, the process of structural ordering of the dimers near the surface of the graphene or wall was established. The ODPA-P3 and BPDA-P3 dimers form an ordered state near the graphene surface, while the aBPDA-P3 dimers do not demonstrate structural ordering. The simulation results confirmed that the ordering direction of the BPDA-P3 and ODPA-P3 dimers near the graphene surface is chosen randomly. Comparison of the oligoetherimide structure formed near the attracting wall without a symmetrical location of the interaction centers shows the similarity of the ordering of dimers near the graphene surface and the wall. As in the case of the graphene surface, the ordering of oligoetherimide molecules near the structureless wall demonstrates one direction of ordering. Therefore, we confirmed that the key factor for the onset of ordering is the presence of a confining surface, rather than the symmetrical arrangement of interaction centers in the substrate structure.

Methods for Detecting the Patient’s Pupils’ Coordinates and Head Rotation Angle for the Video Head Impulse Test (vHIT), Applicable for the Diagnosis of Vestibular Neuritis and Pre-Stroke Conditions

In the contemporary era, dizziness is a prevalent ailment among patients. It can be caused by either vestibular neuritis or a stroke. Given the lack of diagnostic utility of instrumental methods in acute isolated vertigo, the differentiation of vestibular neuritis and stroke is primarily clinical. As a part of the initial differential diagnosis, the physician focuses on the characteristics of nystagmus and the results of the video head impulse test (vHIT). Instruments for accurate vHIT are costly and are often utilized exclusively in healthcare settings. The objective of this paper is to review contemporary methodologies for accurately detecting the position of pupil centers in both eyes of a patient and for precisely extracting their coordinates. Additionally, the paper describes methods for accurately determining the head rotation angle under diverse imaging and lighting conditions. Furthermore, the suitability of these methods for vHIT is being evaluated. We assume the maximum allowable error is 0.005 radians per frame to detect pupils’ coordinates or 0.3 degrees per frame while detecting the head position. We found that for such conditions, the most suitable approaches for head posture detection are deep learning (including LSTM networks), search by template matching, linear regression of EMG sensor data, and optical fiber sensor usage. The most relevant approaches for pupil localization for our medical tasks are deep learning, geometric transformations, decision trees, and RASNAC. This study might assist in the identification of a number of approaches that can be employed in the future to construct a high-accuracy system for vHIT based on a smartphone or a home computer, with subsequent signal processing and initial diagnosis.

A Cyclic Tripeptide-based Human SIRT3 Inhibitor

Background: Among the seven human sirtuins SIRT1-7, SIRT3 is not lesser functionally understood. However, the identification of its inhibitors has not been quite a success. Objective: In the current study, we intended to see if we were able to develop cyclic tripeptide-based human SIRT3 inhibitors that would harbor the catalytic mechanism-based pan-SIRT1/2/3 inhibitory warhead Ne-thioacetyl-lysine. Methods: In the current study, we prepared the corresponding N-terminus-to-side chain cyclic analog of two of our previously reported linear tripeptidic human SIRT3 inhibitors whose chemical structures both harbor the catalytic mechanism-based pan-SIRT1/2/3 inhibitory warhead N(epsilon)-thioacetyl-lysine at the central position and subjected the analogs to the same sirtuin inhibition assay under the same assay condition as those employed previously in our laboratory for the two parent linear tripeptidic SIRT3 inhibitors. Results: We found that analog 2 exhibited an enhanced SIRT3 inhibitory potency than its linear tripeptidic parent (i.e. compound 2a) and displayed a SIRT3 inhibitory IC50 value of ~340 nM which is smaller than its inhibitory IC50 values against other sirtuins with the following folds: ~2-fold versus SIRT1, ~7.7- fold versus SIRT2, and >68-353-fold versus SIRT5-7. Conclusion: The successful identification of the human SIRT3 inhibitor 2 in the current study would help the further functional dissection and pharmacological exploitation of the SIRT3 deacetylation reaction.

Thin elastic films and membranes under rectangular confinement

We address the deformations within a thin elastic film or membrane in a two-dimensional rectangular confinement. To this end, analytical considerations of the Navier-Cauchy equations describing linear elasticity are performed in the presence of a localized force center, that is, a corresponding Green's function is determined, under no-slip conditions at the clamped boundaries. Specifically, we find resulting displacement fields for different positions of the force center. It turns out that clamping regularizes the solution when compared to an infinitely extended system. Increasing compressibility renders the displacement field more homogeneous under the given confinement. Moreover, varying aspect ratios of the rectangular confining frame qualitatively affect the symmetry and appearance of the displacement field. Our results are confirmed by comparison with corresponding finite-element simulations.

Learning Electronic Polarizations in Aqueous Systems.

The polarization of periodically repeating systems is a discontinuous function of the atomic positions, a fact which seems at first to stymie attempts at their statistical learning. Two approaches to build models for bulk polarizations are compared: one in which a simple point charge model is used to preprocess the raw polarization to give a learning target that is a smooth function of atomic positions and the total polarization is learned as a sum of atom-centered dipoles and one in which instead the average position of Wannier centers around atoms is predicted. For a range of bulk aqueous systems, both of these methods perform perform comparatively well, with the former being slightly better but often requiring an extra effort to find a suitable point charge model. As a challenging test, we also analyze the performance of the models at the air-water interface. In this case, while the Wannier center approach delivers accurate predictions without further modifications, the preprocessing method requires augmentation with information from isolated water molecules to reach similar accuracy. Finally, we present a simple protocol to preprocess the polarizations in a data-driven way using a small number of derivatives calculated at a much lower level of theory, thus overcoming the need to find point charge models without appreciably increasing the computation cost. We believe that the training strategies presented here help the construction of accurate polarization models required for the study of the dielectric properties of realistic complex bulk systems and interfaces with ab initio accuracy.

Altering flight stability characteristics of a high-performance aircraft through wing strake modification

AbstractChanges in flight stability characteristics at the advanced stage of aircraft design are complex and require thorough investigations. This paper examines the impact of wing strake modification on high-performance aircraft using computational fluid dynamics (CFD). The dynamic behaviour is calculated using the forced oscillation technique, while the effect of geometric variation on longitudinal stability characteristics is extensively studied. Steady-state experimental data is utilised to validate the computational setup. Static aerodynamic coefficients, dynamic stability derivatives and the positions of aerodynamic and pressure centres are employed to quantify the changes. Furthermore, the alterations in stability characteristics are correlated with flow physics. The results indicate a reduction in longitudinal static and dynamic stability at various flight conditions due to the proposed modification. This deliberate reduction was necessary to accommodate the installation of a fly-by-wire system. The discussed design changes have been effectively implemented on an in-service aircraft.

Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach.

The use of multicomponent methods has become increasingly popular over the last years. Under this framework, nuclei (commonly protons) are treated quantum mechanically on the same footing as the electronic structure problem. Under the use of atomic-centered orbitals, this can lead to some complications as the ideal location of the nuclear basis centers must be optimized. In this contribution, we propose a straightforward approach to determine the position of such centers within the self-consistent cycle of a multicomponent calculation, making use of individual proton charge centroids. We test the method on model systems including the water dimer, a protonated water tetramer, and a porphine system. Comparing to numerical gradient calculations, the adaptive nuclear-electronic orbital (NEO) procedure is able to converge the basis centers to within a few cents of an Ångström and with less than 0.1 kcal/mol differences in absolute energies. This is achieved in one single calculation and with a small added computational effort of up to 80% compared to a regular NEO- self-consistent field run. An example application for the human transketolase proton wire is also provided.

Lack of consistency in measurement methods and semantics used for network measures in adolescent health behaviour studies using social network analysis: a systematic review

BackgroundSocial network analysis (SNA) is often used to examine how social relationships influence adolescent health behaviours, but no study has documented the range of network measures used to do so....

Femtosecond optical studies of the primary charge separation reactions in far-red photosystem II from Synechococcus sp. PCC 7335

Primary processes of light energy conversion by Photosystem II (PSII) were studied using femtosecond broadband pump-probe absorption difference spectroscopy. Transient absorption changes of core complexes isolated from the cyanobacterium Synechococcus sp. PCC 7335 grown under far-red light (FRL-PSII) were compared with the canonical Chl a containing spinach PSII core complexes upon excitation into the red edge of the Qy band. Absorption changes of FRL-PSII were monitored at 278 K in the 400–800 nm spectral range on a timescale of 0.1–500 ps upon selective excitation at 740 nm of four chlorophyll (Chl) f molecules in the light harvesting antenna, or of one Chl d molecule at the ChlD1 position in the reaction center (RC) upon pumping at 710 nm. Numerical analysis of absorption changes and assessment of the energy levels of the presumed ion-radical states made it possible to identify PD1+ChlD1− as the predominant primary charge-separated radical pair, the formation of which upon selective excitation of Chl d has an apparent time of ∼1.6 ps. Electron transfer to the secondary acceptor pheophytin PheoD1 has an apparent time of ∼7 ps with a variety of excitation wavelengths. The energy redistribution between Chl a and Chl f in the antenna occurs within 1 ps, whereas the energy migration from Chl f to the RC occurs mostly with lifetimes of 60 and 400 ps. Potentiometric analysis suggests that in canonical PSII, PD1+ChlD1− can be partially formed from the excited (PD1ChlD1)* state.

Activating TiO2 through the Phase Transition-Mediated Hydrogen Spillover to Outperform Pt for Electrocatalytic pH-Universal Hydrogen Evolution.

Endowing conventional materials with specific functions that are hardly available is invariably of significant importance but greatly challenging. TiO2 is proven to be highly active for the photocatalytic hydrogen evolution while intrinsically inert for electrocatalytic hydrogen evolution reaction (HER) due to its poor electrical conductivity and unfavorable hydrogen adsorption/desorption behavior. Herein, the first activation of inert TiO2 for electrocatalytic HER is demonstrated by synergistically modulating the positions of d-band center and triggering hydrogen spillover through the dual doping-induced partial phase transition. The N, F co-doping-induced partial phase transition from anatase to rutile phase in TiO2 (AR-TiO2|(N,F)) exhibits extraordinary HER performance with overpotentials of 74, 80, and 142 mV at a current density of 10 mA cm-2 in 1.0 M KOH, 0.5 M H2SO4, and 1.0 M phosphate-buffered saline electrolytes, respectively, which are substantially better than pure TiO2, and even superior to the benchmark Pt/C catalysts. These findings may open a new avenue for the development of low-cost alternative to noble metal catalysts for electrocatalytic hydrogen production.

Human-in-the-Loop Cooperative Control of a Walking Exoskeleton for Following Time-Variable Human Intention.

This article presents a human-in-the-loop cooperative control of a walking exoskeleton to provide assistance to the user and enhance human mobility. First, a dynamic mathematical model of the human-exoskeleton system is derived, and then, a human-in-the-loop cooperative control framework is proposed in two ways: separable cooperative control (SCC) and interactive cooperative control (ICC), respectively. The SCC introduces a space division of the human and the exoskeleton, while the ICC allows the robot to perceive the human intention and follows human motor, thereby improving the collaborative performance. The ICC formulates the impedance connection between the human and the exoskeleton in the divided orthogonal subspaces of walking, such that the robot is able to modify its position of center of mass (COM) when its motor trajectory deviates the one of the human. In addition, a novel adaptation control is proposed to deal with the unmodeled dynamics and trajectory tracking. Finally, to validate the effectiveness of our proposed controller, a series of experiments are conducted in three adults in gait at different speeds. It shows that the proposed controller can preserve the periodic walking gait and inherit the robustness of dealing with perturbations during walking.

Comparison of Concurrent and Asynchronous Running Kinematics and Kinetics From Marker-Based and Markerless Motion Capture Under Varying Clothing Conditions.

As markerless motion capture is increasingly used to measure 3-dimensional human pose, it is important to understand how markerless results can be interpreted alongside historical marker-based data and how they are impacted by clothing. We compared concurrent running kinematics and kinetics between marker-based and markerless motion capture, and between 2 markerless clothing conditions. Thirty adults ran on an instrumented treadmill wearing motion capture clothing while concurrent marker-based and markerless data were recorded, and ran a second time wearing athletic clothing (shorts and t-shirt) while markerless data were recorded. Differences calculated between the concurrent signals from both systems, and also between each participant's mean signals from both asynchronous clothing conditions were summarized across all participants using root mean square differences. Most kinematic and kinetic signals were visually consistent between systems and markerless clothing conditions. Between systems, joint center positions differed by 3cm or less, sagittal plane joint angles differed by 5° or less, and frontal and transverse plane angles differed by 5° to 10°. Joint moments differed by 0.3N·m/kg or less between systems. Differences were sensitive to segment coordinate system definitions, highlighting the effects of these definitions when comparing against historical data or other motion capture modalities.

Dosimetry of Large Field Valencia applicators for Cobalt-60-based brachytherapy.

Non-melanoma skin cancer is one of the most common types of cancer and one of the main approaches is brachytherapy. For small lesions, the treatment of this cancer with brachytherapy can be done with two commercial applicators, one of these is the Large Field Valencia Applicators (LFVA). The aim of this study is to test the capabilities of the LFVA to use clinically 60Co sources instead of the 192Ir ones. This study was designed for the same dwell positions and weights for both sources. The Penelope Monte Carlo code was used to evaluate dose distribution in a water phantom when a 60Co source is considered. The LFVA design and the optimized dwell weights reported for the case of 192Ir are maintained with the only exception of the dwell weight of the central position, that was increased. 2D dose distributions, field flatness, symmetry and the leakage dose distribution around the applicator were calculated. When comparing the dose distributions of both sources, field flatness and symmetry remain unchanged. The only evident difference is an increase of the penumbra regions for all depths when using the 60Co source. Regarding leakage, the maximum dose within the air volume surrounding the applicator is in the order of 20% of the prescription dose for the 60Co source, but it decreases to less than 5% at about 1cm distance. Flatness and symmetry remains unaltered as compared with 192Ir sources, while an increase in leakage has been observed. This proves the feasibility of using the LFVA in a larger range of clinical applications.

Probing Coordination Number of Single‐Atom Catalysts by d‐Band Center‐Regulated Luminescence

AbstractIt is essential to probe the coordination number (CN) because it is a crucial factor to ensure the catalytic capability of single‐atom catalysts (SACs). Currently, synchrotron X‐ray absorption spectroscopy (XAS) is widely used to measure the CN. However, the scarcity of synchrotron X‐ray source and complicated data analysis restrict its wide applications in determining the CN of SACs. In this contribution, we have developed a d‐band center‐regulated acetone cataluminescence (CTL) probe for a rapid screening of the CN of Pt‐SACs. It is disclosed that the CN‐triggered CTL is attributed to the fact that the increased CN could induce the downward shift of d‐band center position, which assists the acetone adsorption and promotes the subsequent catalytic reaction. In addition, the universality of the proposed acetone‐CTL probe is verified by determining the CN of Fe‐SACs. This work has opened a new avenue for exploring an alternative to synchrotron XAS for the determination of CN of SACs and even conventional metal catalysts through d‐band center‐regulated CTL.

Probing Coordination Number of Single-Atom Catalysts by d-Band Center-Regulated Luminescence.

It is essential to probe the coordination number (CN) because it is a crucial factor to ensure the catalytic capability of single-atom catalysts (SACs). Currently, synchrotron X-ray absorption spectroscopy (XAS) is widely used to measure the CN. However, the scarcity of synchrotron X-ray source and complicated data analysis restrict its wide applications in determining the CN of SACs. In this contribution, we have developed a d-band center-regulated acetone cataluminescence (CTL) probe for a rapid screening of the CN of Pt-SACs. It is disclosed that the CN-triggered CTL is attributed to the fact that the increased CN could induce the downward shift of d-band center position, which assists the acetone adsorption and promotes the subsequent catalytic reaction. In addition, the universality of the proposed acetone-CTL probe is verified by determining the CN of Fe-SACs. This work has opened a new avenue for exploring an alternative to synchrotron XAS for the determination of CN of SACs and even conventional metal catalysts through d-band center-regulated CTL.