bluuebunny/crossref_metadata_2025 huggingface dataset:
Light emission mechanism in dimers of carbene–metal–amide complexes
Authors: Ruduss Armands , Belyakov Sergey , Stucere Kitija A. , Vembris Aivars , Traskovskis Kaspars
Published: December 2022

Light emission in dimers of metal–carbene–amides originates from a persistent ground-state dimer.
S-functionalized 2D V2B as a promising anode material for rechargeable lithium ion batteries
Authors: Wang Yuhang , Ma Ninggui , Zhang Yaqin , Liang Bochun , Zhao Jun , Fan Jun
Published: December 2022

V2BS2 is a promising anode material for lithium-ion batteries due to its excellent electrochemical performance.
Construction of a metal-free photocatalyst via encapsulation of 1,2,3,5-tetrakis(carbazole-9-yl)-4,6-dicyanobenzene in a carboxymethylcellulose-based hydrogel for photocatalytic lactic acid production
Authors: Sun Shaofei , Sun Shaochao , Liu Kangning , Xiao Ling-Ping , Ma Jiliang , Sun Runcang
Published: December 2022

The efficient application of solar energy to realize photocatalytic biomass conversion to value-added chemicals is of significance.
Iron selenide nanorods for light-activated anticancer and catalytic applications
Authors: Mohan Tarun , Kumar Jitender , Roy Indrajit
Published: December 2022

Enhanced time-dependent dye degradation upon photoactivation of FeSe nanorods.
A new aza-crown macrocyclic fluorescent chemosensor (N3O2donor atoms) for magnesium ions in aqueous ethanol solution
Authors: Khanbabai Fariba , Azadbakht Reza , Koolivand Mostafa
Published: December 2022

A new N3O2aza-crown macrocyclic ligand (L) bearing two fluorophore naphthalene moieties was synthesized and characterized by IR,1H and13C NMR, DEPt-135, HSQCGP, and microanalysis as well as by mass spectrometry.
Synthesis of a magnetic crown ether ion imprinted polymer material for the selective adsorption of lithium
Authors: Huang Yuhong , Li Xiaowei , Chen Linlin , Luo Guiling , Tao Duanjian , Sun Jing , Qiu Zhenjiang , Chao Yanhong , Zhu Wenshuai
Published: December 2022

OS@FeSi@CE-OH has specific recognition ability for Li+and solves the problems of difficult separation and recovery of powder adsorbent.
Interface modifications for RuO2-decorated MoS2nanosheets as excellent electrocatalysts for alkaline hydrogen evolution reactions
Authors: Zuo Changjiang , Bao Jiehua , Zhao Xiwang , Mao Chunfeng , Wu Bo , Wang Yanyun , Zhang Yiwei , Zhang Zewu , Zhou Yuming
Published: December 2022

The RuO2-decorated MoS2nanosheets obtained by interface modifications act as an excellent electrocatalyst for alkaline hydrogen evolution reactions.
Mesopore engineering in Al-rich mordenite zeolites by a tandem top-down protocol: a comparative study between fluoride leaching and fluorination
Authors: Wei Ning , Xu Lulu , Gong Huimin , Zhang Weiping , Zhang Dazhi , Huang Shengjun
Published: December 2022

Hierarchical Al-rich mordenite zeolites were post-synthesized by sequential fluoride leaching-alkaline treatment, but not by tandem fluorination-alkaline treatment.
Investigations into oxidation induced ring opening of terarylenes containing π-extended thieno[b]thiophene units
Authors: Martin Colin J. , Goto Yora , Asato Ryosuke , Rapenne Gwénaël , Kawai Tsuyoshi
Published: December 2022

Four terarylenes having thieno[b]thiophene moieties with highly efficient intermolecular cascade ring opening reactivities have been synthesized.
A near-infrared fluorescent probe for detection of H2S and its application in monitoring meat freshness and plant growth under aluminium-induced stress
Authors: Liang Kangli , Li Yang , Zeng Fang , Wu Shuizhu
Published: December 2022

Fluorescent probe-loaded test strips with convenient usage can be used to monitor meat freshness and Al3+-induced abiotic stress in wheat seedlings.
A high efficient next generation reservoir computing to predict and generate chaos with application for secure communication
Authors: Jin Leisheng , Liu Zhuo , Guan Ai , Wang Zhen , Xue Rui , Li Lijie
Published: December 2022

In this work, a high efficient next generation reservoir computing (HENG‐RC) paradigm that adopts the principle of local states correlation and attention mechanism is proposed, which is able to process dynamical information generated by both the low dimensional and very large spatiotemporal chaotic systems (VLSCS). From a dynamical system perspective, the dynamical characteristics such as density distribution, Poincaré plots and max Lyapunov exponents of the proposed HENG‐RC are studied. It is revealed that the trained model can be seen as a data‐driven chaotic system. Furthermore, a novel scheme of secure communication based on chaotic synchronization of two HENG‐RC systems is designed, of which the security is enhanced as the intruder needs to know simultaneously the training signal and details of the parameter setting in the HENG‐RC. The digital implementation using field programmable gate array is experimentally realised, proving the feasibility of the secure communication scheme.
Positive and negative streamers in air and nitrogen in a sharply inhomogeneous electric field under conditions of runaway electron generation
Authors: Beloplotov Dmitry , Tarasenko Victor , Sorokin Dmitry , Zhang Cheng , Shao Tao
Published: December 2022

The development of positive and negative streamers in a point‐to‐plane gap filled with air and nitrogen at various pressures (50–200 kPa) and voltages (8–25 kV) was studied. A four‐channel intensified charge‐coupled device (ICCD) and a streak‐camera were used. Electrical parameters were measured with high resolution (10 GHz). An original method of measuring a displacement current caused by a streamer was applied. As was expected, positive streamer branches in nitrogen at low voltages and/or elevated pressures while a large‐diameter streamer is formed in air. However, at high voltages or negative polarity, the large‐diameter streamer is formed both in nitrogen and air in the entire pressure range. It was found that runaway electrons (REs) are generated in the very first picoseconds of gas ionisation near the pointed cathode. It was assumed that REs can be generated near the pointed anode and produce bremsstrahlung radiation due to a sharply inhomogeneous distribution of electrical potential. It was found that in the final stage of negative streamer development in air and nitrogen, the gas between the streamer front and the opposite electrode is ionised almost simultaneously in the entire volume when the streamer diameter is almost equal to the interelectrode gap.
Microcosmic mechanism and correction of moisture effect on furfural diffusion and equilibrium in oil‐paper insulation
Authors: Feng Dawei , Chen Ge , Lin Yuandi , Liao Ruijin , Yuan Dayong
Published: December 2022

Furfural content in oil is considered as an effective parameter to evaluate the ageing state of oil‐immersed transformers. In previous thermal ageing experiments at 130°C, we found that moisture increment in oil‐paper system makes more furfural distribute in oil. However, the microcosmic mechanism of moisture effect on furfural diffusion from paper to oil is still unknown, and the furfural equilibrium law at transformers' typical operating temperatures is also unclear, resulting in the unreliability of the existed furfural evaluation model. To elucidate the above problems, molecular dynamics simulation and furfural equilibrium experiments at 60°C were carried out at different moisture contents. The results show that high moisture content makes part of furfural diffuse from paper to oil indeed. Supposing moisture content increases from 1% to 2%, mass fraction of furfural in oil may increase from 32.98% to 49.83%, leading to furfural content in oil increases from 0.76 mg/L to 1.06 mg/L when the degree of polymerisation of insulation paper is about 524, which increased by 39.5%. The increase in moisture content makes cellulose form hydrogen bonds with H2O preferentially, decreasing the hydrogen bonds interaction between cellulose and furfural. Thus, partial furfural falls off cellulose and diffuses into oil, leading to an increase in furfural content in oil. To eliminate the moisture interference, a corrected furfural assessment model based on the moisture equilibrium curve has been constructed, which can accurately evaluate the ageing state of insulation paper regardless of the moisture influence.
Waveform design and signal processing method for integrated underwater detection and communication system
Authors: Niu Qixiang , Zhang Qunfei , Shi Wentao
Published: December 2022

For the integrated system of underwater detection and communication, an emitted waveform should satisfy both detection and communication requirements. The signal processing method at the receiving end must also accomplish target detection and communication accordingly. This study uses a generalised sinusoidal frequency modulated (GSFM) waveform with a carrier to ensure detection performance. At the same time, the communication information encoding with Gaussian Minimum Shift Keying is modulated to the GSFM signal for communication purposes. Unlike previous work, an improved Blind Source Separation algorithm is utilised at the receiving end, which is better adapted to waveform separation and processing in the underwater time‐varying unknown environment. The analysis of detection probability, peak‐to‐average ratio, and signal processing results show that the proposed waveform and corresponding signal processing scheme can effectively meet the need for integrated underwater detection and communication system.
Chemistry and Biology of Acyloin Natural Products
Authors: Rizzacasa Mark , Ricca Michael
Published: December 2022

This review details the isolation, biosynthesis, biological activity, and synthesis of α-hydroxy ketone (acyloin) natural products. The role of these compounds as biosynthetic precursors to complex natural products and synthetic strategies to access the sensitive acyloin moiety and stereochemistry are highlighted.

1 Introduction

1.1 Xenocyloins

1.2 Biological Activity

1.3 Biosynthesis

1.4 Acyloins as Discoipyrrole Biosynthetic Precursors

2 Total Synthesis of Acyloin Natural Products

2.1 Kurasoins A and B

2.2 Soraphinol A and Circumcin B

2.3 4-Hydroxysattabacin and Actinopolymorphol A

2.4 Actinopolymorphol B

2.5 Sattazolins and Sattabacins

2.6 Catalyst Development and Application in Acyloin Synthesis

2.7 Xenocyloins

3 Conclusion
Silver-Catalyzed Ring Expansion of Activated N-Heteroarenes via 1,4-Dearomative Addition of Diazomethylphosphonates
Authors: Baek Sekwang , Jen Hyundug , Yoo Eun Jeong
Published: December 2022

Phosphorus-containing N-heterocycles are important molecular motifs due to their unique structural features and biological activities. In this study, we developed a silver-catalyzed reaction for the construction of phosphorus-containing azepine derivatives via a domino-type dearomatization procedure, followed by ring expansion. In addition, diazomethylphosphonates were employed for the first time as nucleophiles in the 1,4-dearomative addition of activated N-heteroarenes, furnishing cyclopropane-fused piperidine intermediates that were readily restructured into their corresponding azepine derivatives. The reactivities of the diazomethylphosphonates in the developed dearomatization strategy were found to be superior to those of other diazo compounds, thereby resulting in the generation of the desired seven-membered N-heterocycles within a very short reaction time.
Survival Implications of Thrombus Recurrence or Bleeding in Cancer Patients Receiving Anticoagulation for Venous Thromboembolism Treatment
Authors: McBane II Robert D. , Vlazny Danielle T. , Houghton Damon , Casanegra Ana I. , Froehling David , Daniels Paul , Riaz Irbaz bin , Hodge David O. , Wysokinski Waldemar E.
Published: December 2022

Background Study aims were to analyze prospectively collected data from patients with cancer-associated venous thromboembolism (VTE) to determine the impact of VTE recurrence and anticoagulant-related bleeding on all-cause mortality.

Patients/Methods Consecutive cancer patients with acute VTE treated with anticoagulants (March 1, 2013–November 30, 2021) were included in this analysis. Anticoagulant therapy-associated VTE recurrences, major bleeding, and clinically relevant nonmajor bleeding (CRNMB) were assessed for their impact on all-cause mortality outcomes.

Results This study included 1,812 cancer patients with VTE. Of these, there were 97 (5.4%) with recurrent VTE, 98 (5.4%) with major, and 104 (5.7%) with CRNMB while receiving anticoagulants. Recurrent VTE (hazard ratio [HR]: 1.52; 95% confidence interval [CI]: 1.16–2.00; p = 0.0028), major bleeding (HR: 1.82; 95% CI: 1.41–2.31; p = 0.006), and CRNMB (HR; 1.38; 95% CI: 1.05–1.81; p = 0.018) each adversely influenced mortality outcomes. Deep vein thrombosis as the incident thrombotic event type was associated with VTE recurrence (HR: 1.78; 95% CI: 1.08–2.89; p = 0.02). Neither cancer type nor stage, chemotherapy, or Ottawa risk category influenced VTE recurrence. Higher body weights (HR: 1.01; 95% CI: 1.00–1.01; p = 0.005) were associated with increased major bleeding, while high Ottawa scores (HR: 0.66; 95% CI: 0.46–0.96; p = 0.03) and apixaban treatment (HR: 0.62; 95% CI: 0.45–0.84; p = 0.002) were associated with fewer major bleeding outcomes.

Conclusion Among cancer patients receiving anticoagulant therapy for VTE, adverse outcomes such as VTE recurrence, major bleeding, or CRNMB increase mortality risk by 40 to 80%. Identifying variables predicting these outcomes may help risk-stratify patients with poor prognosis.
Technical Considerations in Surgical Fixation of Jefferson Fracture
Authors: Gurjar Hitesh Kumar , Rai Hitesh Inder Singh , Mishra Shashwat , Garg Kanwaljeet
Published: December 2022

Jefferson fracture is defined as the simultaneous disruption of the continuity of the anterior and posterior arches of the atlas vertebra. It generally results from an axial impact to the head. Most of these fractures are amenable to nonoperative management. Significant disruption of the transverse atlantal ligament that is the main stabilizing ligament of the atlantoaxial articulation and contiguous spinal injuries often form the indications for operative intervention in these fractures. The outward and caudal displacement of the C1 lateral masses observed in these fractures often requires significant deviation from the standard operative technique of atlantoaxial fixation when the osseous elements are intact. Accordingly, we have described the surgical nuances relevant to the exposure and instrumentation of the atlantoaxial region in the setting of Jefferson fracture, through our experience in two cases.
Management of Acute Complications during Endovascular Procedures in Peripheral Arterial Disease: A Review
Authors: Kumar Ajay Pawan , Valakkada Jineesh , Ayappan Anoop , Kannath Santhosh
Published: December 2022

Endovascular therapy, as opposed to surgical bypass, has become the mainstay for peripheral arterial disease even in long segment occlusions. Complications can occur during the arterial access, catheter manipulation, balloon dilation, and/or stent placement. Given the high prevalence of comorbidities such as diabetes, hypertension, renal dysfunction, and coronary artery disease in these patients, early identification of procedural complications and initiation of treatment are of paramount importance. This review aims to provide comprehensive data on the identification and management of commonly encountered endovascular complications during endovascular interventions in peripheral arterial disease.
How local antipredator response unbalances the rock-paper-scissors model
Authors: Menezes J. , Batista S. , Tenorio M. , Triaca E. , Moura B.
Published: December 2022

Antipredator behavior is a self-preservation strategy present in many biological systems, where individuals join the effort in a collective reaction to avoid being caught by an approaching predator. We study a nonhierarchical tritrophic system, whose predator–prey interactions are described by the rock–paper–scissors game rules. We perform a set of spatial stochastic simulations where organisms of one out of the species can resist predation in a collective strategy. The drop in predation capacity is local, which means that each predator faces a particular opposition depending on the prey group size surrounding it. Considering that the interference in a predator action depends on the prey’s physical and cognitive ability, we explore the role of a conditioning factor that indicates the fraction of the species apt to perform the antipredator strategy. Because of the local unbalancing of the cyclic predator–prey interactions, departed spatial domains mainly occupied by a single species emerge. Unlike the rock–paper–scissors model with a weak species because of a nonlocal reason, our findings show that if the predation probability of one species is reduced because individuals face local antipredator response, the species does not predominate. Instead, the local unbalancing of the rock–paper–scissors model results in the prevalence of the weak species’ prey. Finally, the outcomes show that local unevenness may jeopardize biodiversity, with the coexistence being more threatened for high mobility.
Coupling-induced transparency and absorption in a magnon–multiphoton hybrid system
Authors: Bhoi Biswanath , Kim Bosung , Jeon Hae-Chan , Kim Sang-Koog
Published: December 2022

Coupling-induced transparency (CIT) and absorption (CIA) of transmission signals were experimentally observed in a single planar hybrid structure specially designed to consist of a yttrium iron garnet film and three concentric inverted-split-ring resonators (ISRRs). The observation of both CIT and CIA was ascribed to the cooperative effect of the interaction of magnons with three decoupled ISRRs' photon modes and the traveling waves along the microstripline. An analytical model developed based on the balance between the coherent and dissipative multiple-paths interactions precisely reproduced both CIT and CIA experimentally observed from a single hybrid system. This work, promisingly, can provide guidance for the design of efficient, flexible, and well-controllable magnon–photon hybrid devices that are highly in demand for applications to quantum technologies currently under development.
Large photoluminescence enhancement in the chlorophyll from the energy transfer in perovskite–chlorophyll hybrid derivatives
Authors: Feria Denice Navat , Luo Yi-Shiuan , Hsu Bing-Kuan , Tseng Yu-Chien , Lian Jan-Tian , Lin Tai-Yuan
Published: December 2022

Determining the photophysical processes for biomaterial–semiconductor systems has been beneficial for developing optoelectronic devices that exhibit biodegradability and biocompatibility. Here, we systematically investigated the optical properties and photophysical mechanisms of CsPbBr3 nanoparticles (NPs)-incorporated chlorophyll material. Steady-state photoluminescence (PL) studies reveal a large fluorescence enhancement in the chlorophyll once the perovskite was incorporated in the pristine chlorophyll with an associated PL quenching of the CsPbBr3 emission. A spectral overlap was measured from the PL and absorption spectra of CsPbBr3 NPs and chlorophyll indicative of a Förster-type resonance energy transfer (FRET). Using time-resolved PL, faster PL decay curves were observed from the CsPbBr3 NPs in the mixture suggesting that most of its energy was transferred to the chlorophyll. The corresponding Jablonski diagram was built and the energy transfer parameters, such as FRET efficiencies and transfer rates, were calculated to fully explain the FRET process. Slow PL degradation for the mixtures was also observed, highlighting the advantage of the FRET proposed. The demonstration of the photophysical mechanism in biomaterial–semiconductor systems is influential in improving the performance of emerging bio-inspired optoelectronic devices.
Tailoring magnetic and dielectric properties of Yb2Ti2O7 pyrochlore through structural distortion
Authors: Yan Ming-Yuan , Shu Li-Huai , Xing Yu , Chen Li-Da , Zhang Xiao-Yu , Zhang Shan-Tao
Published: December 2022

While the unique geometrical frustration of pyrochlore Yb2Ti2O7 has attracted attention, the dielectric and other properties of this pyrochlore beyond frustrated magnetism are not well understood. Here, we report on the fascinating low-temperature dielectric relaxation of Yb2-xBaxTi2O7-δ (x = 0–0.20) and demonstrate that this phenomenon is related to structural distortion. A-site Ba substitution, which increases the density of point defects and introduces a different atomic radius, enhances the chemical disorder and structural distortion. As a result, the increases in oxygen vacancies and nonmagnetic Ba2+ and Yb2+ ions dilute the ferromagnetic Yb3+–Yb3+ interactions, as indicated by the decrease in effective magnetic moment. On the other hand, the distorted octahedra facilitate the hopping of Yb ions, and the random distribution of Ba2+ ions at the Yb3+ sites gives rise to additional random fields, leading to significantly increased dielectric relaxation. The room-temperature dielectric constant is improved to ∼170, twice that of pristine Yb2Ti2O7. This work provides a comprehensive view of the structural, magnetic, and dielectric properties of Yb2Ti2O7 and lays the foundation for additional research into pyrochlore compounds.
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions
Authors: Cheshire Thomas P. , Boodry Jéa , Kober Erin A. , Brennaman M. Kyle , Giokas Paul G. , Zigler David F. , Moran Andrew M. , Papanikolas John M. , Meyer Gerald J. , Meyer Thomas J. , Houle Frances A.
Published: December 2022

A kinetic framework for the ultrafast photophysics of tris(2,2-bipyridine)ruthenium(II) phosphonated and methyl-phosphonated derivatives is used as a basis for modeling charge injection by ruthenium dyes into a semiconductor substrate. By including the effects of light scattering, dye diffusion, and adsorption kinetics during sample preparation and the optical response of oxidized dyes, quantitative agreement with multiple transient absorption datasets is achieved on timescales spanning femtoseconds to nanoseconds. In particular, quantitative agreement with important spectroscopic handles—the decay of an excited state absorption signal component associated with charge injection in the UV region of the spectrum and the dynamical redshift of a ∼500 nm isosbestic point—validates our kinetic model. Pseudo-first-order rate coefficients for charge injection are estimated in this work, with an order of magnitude ranging from 1011 to 1012 s−1. The model makes the minimalist assumption that all excited states of a particular dye have the same charge injection coefficient, an assumption that would benefit from additional theoretical and experimental exploration. We have adapted this kinetic model to predict charge injection under continuous solar irradiation and find that as many as 68 electron transfer events per dye per second take place, significantly more than prior estimates in the literature.
Constraining the release of Sn to the ambient melting point following shock loading using time-resolved x-ray diffraction
Authors: Beason M. T. , Jensen B. J.
Published: December 2022

The formation of liquid following release from a shocked state governs the transition from spall to cavitation and the formation of ejecta in metals. In order to build physics-based models of these processes, it is necessary to critically evaluate the relative importance of kinetics and entropy generation during the release along with the accuracy of multiphase equations of state. Tin (Sn) has served as a testbed for a variety of experiments examining strength and ejecta due to its accessible melt boundary and solid–solid phase transitions. This work presents experiments examining the phase evolution of high purity Sn following the shock and release to ambient stress near the melting point. Sn is found to release to states between its ambient solidus and liquidus from approximately 19 to 33 GPa under uniaxial loading, with the two-phase region being characterized by a reduction in the intensity of the (220), (211) β-Sn doublet. Jetting experiments performed at 27–28 GPa exhibit comparable diffraction patterns with what is observed following the uniaxial release. The solid fractions of β-Sn in the ambient mixed phase region are found to decrease linearly with increasing shock stress as increasing liquid Sn is formed. The results provide much needed information for interpreting measurements of dynamic strength at a high strain rate and experiments examining cavitation and shallow bubble collapse in Sn.
The changeable coordination of structural and bonding characteristics in amorphous Cu2Te from ab initio molecular dynamics simulations
Authors: Gao Jie , Huang Xiaoyu , Qiao Chong , Jia Yu
Published: December 2022

Crystalline Cu2Te has recently attracted a great deal of attention owing to its good performance in thermoelectric materials. Yet, knowledge of the amorphous phase is still insufficient, which may restrict its practical application. Here, we have studied the structural and bonding characteristics of amorphous Cu2Te by ab initio molecular dynamics simulations. We show that, compared with its crystal phase, the Cu atoms bond more Cu than Te atoms in amorphous Cu2Te and Te atoms predominantly bond with Cu atoms. In detail, the amorphous Cu2Te is made up of Cu–Te network structures and Cu–Cu high-coordinated configurations, presenting the hexagonal and icosahedral structures, respectively. This result is probably ascribed to both the stronger bonding ability of Cu–Cu bonds and the multivalence of Te atoms. Our findings enrich the knowledge of the local structure and the bonding nature of amorphous Cu2Te, which can guide the design of good performance Cu2Te based thermoelectric devices further.
Finite element simulation and experimental study of laser-generated surface acoustic waves on determining mechanical properties of thin film
Authors: Zhang Li , Xiao Xia , Qi Haiyang , Liu Zhuo , Zhang Jinsong , Chen Long
Published: December 2022

The laser-generated surface acoustic wave (LSAW) nondestructive testing (NDT) technique is a promising method to characterize the mechanical properties of thin films. In this study, based on the thermoelastic mechanism, a finite element method (FEM) is put forward to simulate the LSAW in the film/substrate structure, and the effect of the temporal and spatial distribution of the Gaussian pulse laser on the Rayleigh-type SAW signals is revealed. For the SiO2 and low dielectric constant (low-k) dense Black Diamond™ (SiOC:H, BD) films with the thickness of 500 and 1000 nm, the typical displacement waveforms of SAW at a series of probing points along the propagation direction are obtained. By analyzing the full width at half maximum (FWHM) of the signal, the optimal NDT experimental conditions for laser are determined with the minimum possible pulse rising time and the linewidth less than 10 μm. Based on the FEM simulation result, the LSAW NDT experiment is carried out and the dispersion curve of SAW is calculated to characterize Young's modulus of the SiO2 and low-k samples. It is found that the experimental results are in good agreement with the simulation results. This study verifies the validity of FEM simulation of LSAW in layered structures containing thin film and that the laser parameters determined by FEM fit perfectly in characterizing the mechanical properties of thin films.
Ultrasound-triggered sonocatalytic reduction of CO2 via H2Ti3O7 nanowires
Authors: Ma Jiangping , Xiong Xin , Ban Chaogang , Wang Kaiwen , Dai Ji-Yan , Zhou Xiaoyuan
Published: December 2022

Ultrasound-stimulated piezo-electrocatalysis has been studied for a period; however, the mechanism is still unclear mainly due to the coexistence with other multiple effects like sonocatalysis, which was usually ignored. In this work, with the non-piezoelectric H2Ti3O7 nanowires following the same experimental process in piezo-electrocatalysis, the sonocatalytic reduction performance of CO2 is investigated. By applying vibration under the excitation of ultrasound with various frequencies and powers, it is found that CO is the ultimate product with a selectivity of 100%, and the optimal CO yield of 8.3 μmol g−1 h−1 is achieved with the addition of sacrificial agents. The H2Ti3O7 catalysts are also found to present a good recycling utilization ability. This work indicates that the sonocatalysis effect may exist in the piezo-electrocatalytic process using the ultrasonic excitation, which is suggested to be taken into consideration when exploring the mechanism of piezo-electrocatalysis in the future.
An experimental investigation on the vortex-induced vibration mode transition and response interaction of a fixed–hinged catenary flexible riser
Authors: Zhu Hongjun , Liu Wenli , Gao Yue , Ji Chunning , Liu Hong , Zhou Tongming
Published: December 2022

This paper reports the experimental results of the vortex-induced vibration of a catenary flexible riser placed in the concave orientation. The flexible riser with an aspect ratio of 125 was hung by its own weight with its top end hinged and bottom end fixed. The non-intrusive optical measurement with high-speed cameras was employed to capture the in- and out-of-plane responses simultaneously. Compared to the fixed–fixed case, the change of top boundary leads to the alterations of response amplitudes and excited mode ranges, and the influence on the in-plane response is greater than that on the out-of-plane one, presenting the pronounced traveling wave components and more frequencies during the mode transition. The coupling response between the top joint and flexible riser is examined in terms of the coincidence of the dominant vibration frequency, which is closely related to the spatial mode competition, presenting the time-varying response profile and vibration frequency as well as the spatial evolution of dominant frequency and modal weight. With increasing the depth-averaged reduced velocity, the out-of-plane mode transition is not synchronized with that of in-plane in spite of the coincidence of vibration frequency. To illustrate the spatial evolution of coupling patterns, four coupling patterns are proposed: strong coupling+, strong coupling, weak coupling, and weak coupling−. More violent mode competition contributes to more spatial partitions of coupling pattern.
Single photon detection in NbRe superconducting microstrips
Authors: Ejrnaes M. , Cirillo C. , Salvoni D. , Chianese F. , Bruscino C. , Ercolano P. , Cassinese A. , Attanasio C. , Pepe G. P. , Parlato L.
Published: December 2022

Detection of single infrared photons in superconducting microstrips of 4 nm thick disordered Nb0.15Re0.85 has been investigated. Microstrips with a critical temperature of 5.15 K and widths from 1.0 to 2.5 μm have been fabricated by optical lithography. We demonstrate single photon detection sensitivity at 1.5 μm wavelength at a temperature of 1.79 K. By investigating the detection process at this temperature, we find that the current bias threshold is at 21% of the depairing current. This threshold is similar to what should be observed in typical amorphous superconductors, which confirms that ultrathin disordered Nb0.15Re0.85 is an interesting material for superconducting microstrip single photon detectors that operate above 1 K.
A specific MNDO parameterization for water
Authors: Hennemann Matthias , Clark Timothy
Published: December 2022

A modified neglect of differential overlap has been parameterized specifically for water and its oligomers with the addition of polarization functions on both hydrogen and oxygen, Feynman dispersion, and a slight modification of the treatment of the hydrogen nucleus. The results show that it is possible to easily obtain good geometries and energies for hydrogen-bonded water aggregates. Data from the Benchmark Energy and Geometry Database water-cluster database were used to parameterize the new Hamiltonian for water clusters from the dimer to the decamer using MP2/aug-cc-pVDZ optimized geometries and CCSD(T)/CBS oligomerization energies. Seventy five oligomerization and rearrangement energies derived from the parameterization data are reproduced with a root mean-square error (RMSE) of 0.79 kcal mol−1 and the geometries of 38 oligomers with an RMSE of 0.17 Å. Interestingly, the Feynman dispersion term adopts a role different from that intended and tunes the atomic polarizability. The implications of these results in terms of future dedicated neglect of diatomic differential overlap Hamiltonians and those that use force-field-like atom types are discussed.
“Non-equilibrium” grain boundaries in additively manufactured CoCrFeMnNi high-entropy alloy: Enhanced diffusion and strong segregation
Authors: Choi Nuri , Taheriniya Shabnam , Yang Sangsun , Esin Vladimir A. , Yu Ji Hun , Lee Jai-Sung , Wilde Gerhard , Divinski Sergiy V.
Published: December 2022

Grain boundary diffusion in an additively manufactured equiatomic CoCrFeMnNi high-entropy alloy is systematically investigated at 500 K under the so-called C-type kinetic conditions when bulk diffusion is completely frozen. In the as-manufactured state, general (random) grain boundaries are found to be characterized by orders-of-magnitude enhanced diffusivities and a non-equilibrium segregation of (dominantly) Mn atoms. These features are explained in terms of a non-equilibrium state of grain boundaries after rapid solidification. The grain boundary diffusion rates are found to be almost independent on the scanning/building strategy used for the specimen’s manufacturing, despite pronounced microstructure differences. Grain boundary migration during diffusion annealing turned out to preserve the non-equilibrium state of the interfaces due to continuous consumption of the processing-induced defects by moving boundaries. Whereas the kinetic “non-equilibrium” state of the interfaces relaxes after annealing at 773 K, the non-equilibrium segregation is retained, being further accompanied by a nano-scale phase decomposition at the grain boundaries. The generality of the findings for additively manufactured materials is discussed.
A unified theory for the envelope radiation of ring-mode coherent structures in the very-near-nozzle and developed regions of a circular jet
Authors: Zhang Zhongyu , Wu Xuesong
Published: December 2022

Large-scale coherent structures (CS) are present on a turbulent circular jet and are known to constitute an important source of jet noise. These structures may be treated as wavepackets of instability modes supported by the time-averaged mean flow. The nonlinear evolution and acoustic radiation of such CS in the fully developed region of a jet have been described in our recent work [Zhang and Wu, “Nonlinear evolution and low-frequency acoustic radiation of ring-mode coherent structures on subsonic turbulent circular jets,” J. Fluid Mech. 940(A39), 1–56 (2022)], where the mechanism of envelope radiation, or low-frequency radiation, was identified. The present paper focuses on the distinguished very-near-nozzle region, where the nozzle diameter is comparable with the length scale of the envelope of the CS. The CS resides in the thin shear layer developing from the lip line, and its nonlinear dynamics resembles that on a planar shear layer, only slightly affected by circular geometry, or circularity. However, circularity causes a leading-order effect on the acoustic radiation. One of significant new features is the presence of an inner acoustic field in the potential core. The outer and inner acoustic fields interact with each other, and the equivalent sources of sound have to be determined along with the sound fields. The waves in the inner acoustic field propagate mainly upstream. It is shown for the first time that nonlinear interactions of CS in the thin shear layer excite via receptivity the so-called discrete “trapped acoustic modes” as well as low-frequency Kelvin–Helmholtz modes, which may evolve into preferred modes in the developed region. The envelope radiation provides a key mechanism coupling the dynamics in the thin shear layer with the dynamics in the jet column regions. As the jet develops downstream, the inner acoustic field narrows gradually and disappears eventually. It is demonstrated that the theory developed here for nonlinear dynamics and acoustic radiation is valid from the very-near-nozzle to the developed regions, and thus stands as a unified theory.
Quantum–classical dynamics of vibration-induced autoionization in molecules
Authors: Issler Kevin , Mitrić Roland , Petersen Jens
Published: December 2022

We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum–classical surface hopping approach. Classical trajectories starting from quantum initial conditions are propagated on a quantum-mechanical potential energy surface while allowing for autoionization through transitions into discretized continuum states. These transitions are induced by the couplings between the electronic states of the bound anionic system and the electron-detached system composed of the neutral molecule and the free electron. A discretization scheme for the detached system is introduced, and a set of formulas is derived that enable the approximate calculation of couplings between the bound and free-electron states. We demonstrate our method on the example of the anion of vinylidene, a high-energy isomer of acetylene, for which detailed experimental data are available. Our results provide information on the time scale of the autoionization process and give insight into the energetic and angular distribution of the ejected electrons, as well as the associated changes in the molecular geometry. We identify the formation of structures with reduced C–C bond lengths and T-like conformations through bending of the CH2 group with respect to the C–C axis and point out the role of autoionization as a driving process for the isomerization to acetylene.
Does twist angle affect the properties of water confined inside twisted bilayer graphene?
Authors: Majumdar Jeet , Dasgupta Subhadeep , Mandal Soham , Moid Mohd , Jain Manish , Maiti Prabal K.
Published: December 2022

Graphene nanoslit pores are used for nanofluidic devices, such as, in water desalination, ion-selective channels, ionic transistors, sensing, molecular sieving, blue energy harvesting, and protein sequencing. It is a strenuous task to prepare nanofluidic devices, because a small misalignment leads to a significant alteration in various properties of the devices. Here, we focus on the rotational misalignment between two parallel graphene sheets. Using molecular dynamics simulation, we probe the structure and dynamics of monolayer water confined inside graphene nanochannels for a range of commensurate twist angles. With SPC/E and TIP4P/2005 water models, our simulations reveal the independence of the equilibrium number density— n ∼ 13 nm−2 for SPC/E and n ∼ 11.5 nm−2 for TIP4P/2005— across twists. Based on the respective densities of the water models, the structure and dielectric constant are invariant of twist angles. The confined water structure at this density shows square ice ordering for SPC/E water only. TIP4P/2005 shows ordering at the vicinity of a critical density (n ∼ 12.5 nm−2). The average perpendicular dielectric constant of the confined water remains anomalously low (∼2 for SPC/E and ∼6 for TIP4P/2005) for the studied twist angles. We find that the friction coefficient of confined water molecules varies for small twist angles, while becoming independent for twists greater than 5.1°. Our results indicate that a small, angular misalignment will not impair the dielectric properties of monolayer water within a graphene slit-pore, but can significantly influence its dynamics.
Genetic dissection of intercellular interactions in vivo by membrane-permeable protein
Authors: Zhang Shaohua , Zhang Qianyu , Liu Zixin , Liu Kuo , He Lingjuan , Lui Kathy O. , Wang Lixin , Zhou Bin
Published: December 2022

Unraveling cell–cell interaction is fundamental to understanding many biological processes. To date, genetic tools for labeling neighboring cells in mammals are not available. Here, we developed a labeling strategy based on the Cre-induced intercellular labeling protein (CILP). Cre-expressing donor cells release a lipid-soluble and membrane-permeable fluorescent protein that is then taken up by recipient cells, enabling fluorescent labeling of neighboring cells. Using CILP, we specifically labeled endothelial cells surrounding a special population of hepatocytes in adult mice and revealed their distinct gene signatures. Our results highlight the potential of CILP as a platform to reveal cell–cell interactions and communications in vivo.
Identification of a unique subset of tissue-resident memory CD4
+
T cells in Crohn’s disease
Authors: Yokoi Takehito , Murakami Mari , Kihara Takako , Seno Shigeto , Arase Mitsuru , Wing James Badger , Søndergaard Jonas Nørskov , Kuwahara Ryuichi , Minagawa Tomohiro , Oguro-Igashira Eri , Motooka Daisuke , Okuzaki Daisuke , Mori Ryota , Ikeda Atsuyo , Sekido Yuki , Amano Takahiro , Iijima Hideki , Ozono Keiichi , Mizushima Tsunekazu , Hirota Seiichi , Ikeuchi Hiroki , Takeda Kiyoshi
Published: December 2022

T cells differentiate into highly diverse subsets and display plasticity depending on the environment. Although lymphocytes are key mediators of inflammation, functional specialization of T cells in inflammatory bowel disease (IBD) has not been effectively described. Here, we performed deep profiling of T cells in the intestinal mucosa of IBD and identified a CD4
+
tissue-resident memory T cell (Trm) subset that is increased in Crohn’s disease (CD) showing unique inflammatory properties. Functionally and transcriptionally distinct CD4
+
Trm subsets are observed in the inflamed gut mucosa, among which a CD-specific CD4
+
Trm subset, expressing CD161 and CCR5 along with CD103, displays previously unrecognized pleiotropic signatures of innate and effector activities. These inflammatory features are further enhanced by their spatial proximity to gut epithelial cells. Furthermore, the CD-specific CD4
+
Trm subset is the most predominant producer of type 1 inflammatory cytokines upon various stimulations among all CD4
+
T cells, suggesting that the accumulation of this T cell subset is a pathological hallmark of CD. Our results provide comprehensive insights into the pathogenesis of IBD, paving the way for decoding of the molecular mechanisms underlying this disease.
Discovery of antibodies and cognate surface targets for ovarian cancer by surface profiling
Authors: Schröfelbauer Bärbel , Kimes Patrick K. , Hauke Paige , Reid Charlotte E. , Shao Kevin , Hill Sarah J. , Irizarry Rafael , Hahn William C.
Published: December 2022

Although antibodies targeting specific tumor-expressed antigens are the standard of care for some cancers, the identification of cancer-specific targets amenable to antibody binding has remained a bottleneck in development of new therapeutics. To overcome this challenge, we developed a high-throughput platform that allows for the unbiased, simultaneous discovery of antibodies and targets based on phenotypic binding profiles. Applying this platform to ovarian cancer, we identified a wide diversity of cancer targets including receptor tyrosine kinases, adhesion and migration proteins, proteases and proteins regulating angiogenesis in a single round of screening using genomics, flow cytometry, and mass spectrometry. In particular, we identified BCAM as a promising candidate for targeted therapy in high-grade serous ovarian cancers. More generally, this approach provides a rapid and flexible framework to identify cancer targets and antibodies.
Natural selection of immune and metabolic genes associated with health in two lowland Bolivian populations
Authors: Lea Amanda J. , Garcia Angela , Arevalo Jesusa , Ayroles Julien F. , Buetow Kenneth , Cole Steve W. , Eid Rodriguez Daniel , Gutierrez Maguin , Highland Heather M. , Hooper Paul L. , Justice Anne , Kraft Thomas , North Kari E. , Stieglitz Jonathan , Kaplan Hillard , Trumble Benjamin C. , Gurven Michael D.
Published: December 2022

A growing body of work has addressed human adaptations to diverse environments using genomic data, but few studies have connected putatively selected alleles to phenotypes, much less among underrepresented populations such as Amerindians. Studies of natural selection and genotype–phenotype relationships in underrepresented populations hold potential to uncover previously undescribed loci underlying evolutionarily and biomedically relevant traits. Here, we worked with the Tsimane and the Moseten, two Amerindian populations inhabiting the Bolivian lowlands. We focused most intensively on the Tsimane, because long-term anthropological work with this group has shown that they have a high burden of both macro and microparasites, as well as minimal cardiometabolic disease or dementia. We therefore generated genome-wide genotype data for Tsimane individuals to study natural selection, and paired this with blood mRNA-seq as well as cardiometabolic and immune biomarker data generated from a larger sample that included both populations. In the Tsimane, we identified 21 regions that are candidates for selective sweeps, as well as 5 immune traits that show evidence for polygenic selection (e.g., C-reactive protein levels and the response to coronaviruses). Genes overlapping candidate regions were strongly enriched for known involvement in immune-related traits, such as abundance of lymphocytes and eosinophils. Importantly, we were also able to draw on extensive phenotype information for the Tsimane and Moseten and link five regions (containingPSD4,MUC21andMUC22,TOX2,ANXA6, andABCA1) with biomarkers of immune and metabolic function. Together, our work highlights the utility of pairing evolutionary analyses with anthropological and biomedical data to gain insight into the genetic basis of health-related traits.
SARS-CoV-2 accessory proteins ORF7a and ORF3a use distinct mechanisms to down-regulate MHC-I surface expression
Authors: Arshad Najla , Laurent-Rolle Maudry , Ahmed Wesam S. , Hsu Jack Chun-Chieh , Mitchell Susan M. , Pawlak Joanna , Sengupta Debrup , Biswas Kabir H. , Cresswell Peter
Published: December 2022

Major histocompatibility complex class I (MHC-I) molecules, which are dimers of a glycosylated polymorphic transmembrane heavy chain and the small-protein β
2
-microglobulin (β
2
m), bind peptides in the endoplasmic reticulum that are generated by the cytosolic turnover of cellular proteins. In virus-infected cells, these peptides may include those derived from viral proteins. Peptide-MHC-I complexes then traffic through the secretory pathway and are displayed at the cell surface where those containing viral peptides can be detected by CD8
+
T lymphocytes that kill infected cells. Many viruses enhance their in vivo survival by encoding genes that down-regulate MHC-I expression to avoid CD8
+
T cell recognition. Here, we report that two accessory proteins encoded by SARS-CoV-2, the causative agent of the ongoing COVID-19 pandemic, down-regulate MHC-I expression using distinct mechanisms. First, ORF3a, a viroporin, reduces the global trafficking of proteins, including MHC-I, through the secretory pathway. The second, ORF7a, interacts specifically with the MHC-I heavy chain, acting as a molecular mimic of β
2
m to inhibit its association. This slows the exit of properly assembled MHC-I molecules from the endoplasmic reticulum. We demonstrate that ORF7a reduces antigen presentation by the human MHC-I allele HLA-A*02:01. Thus, both ORF3a and ORF7a act post-translationally in the secretory pathway to lower surface MHC-I expression, with ORF7a exhibiting a specific mechanism that allows immune evasion by SARS-CoV-2.