bluuebunny/crossref_metadata_2025 huggingface dataset:
Integration of ideological education into professional courses for international students in China
Authors: Yu Mingzhu , Lai Xiaofan , Zhang Xueyang
Published: January 2023

In this paper, we provide the formal definition about the so called “Ideological Curriculum (IC)” in the universities of China, namely, integrating ideological education in the professional courses and curriculum. The significance, current trend and situation of IC are introduced. The different of ideological education between international and local students are analysed. With a specific case, we further introduce how to integrate the ideological education into a professional course for international students in China.
Phytochemical Characterization of Phitosia crocifolia, a Monotypic Representative of Greek Flora
Authors: Barda Christina , Tzoumaka Alexia , Grafakou Maria-Eleni , Kalpoutzakis Eleutherios , Heilmann Joerg , Skaltsa Helen
Published: January 2023

Within the large Compositae family, Phitosia is considered a monotypic genus of the Greek flora, with its only species P. crocifolia (Boiss. & Heldr.) Kamari & Greuter
growing wild with limited distribution, exclusively on the mountains Taigetos and Parnonas in Peloponnese. P. crocifoliaʼs chemical profile was obtained, herein, for the first time
and led to the isolation of 20 compounds, thirteen of which were characterized as sesquiterpene lactones and the rest mainly as phenolic derivatives. The isolates 1–3,
5 – 7 and 11 – 13 represent new chemical structures. Compounds 2 and 3 especially are substituted with a pentose moiety, a rare phenomenon in
sesquiterpene lactone backbones. A series of spectrometric and spectroscopic techniques were used to elucidate their structures. The relative configurations of the unreported compounds were
established via extensive analysis of NMR spectroscopic and HRESIMS data, assisted by CD spectroscopic measurements. Throughout the entire isolation procedure, selected fractions rich in
sesquiterpene lactones were tested against HeLa cancerous cell line for their cytotoxic effects with the lowest IC50 values being 18.84 µg/mL. Accordingly, among the tested
isolates, compounds 5 and 9 exerted IC50 values of 13.5 µM and 11.4 µM, respectively.
Optimizing the Antimicrobial Synergism of Melaleuca alternifolia (Tea Tree) Essential Oil Combinations for Application against Respiratory Related
Pathogens
Authors: Rapper Stephanie Leigh-de , Viljoen Alvaro , van Vuuren Sandy
Published: January 2023

Antimicrobial research into the use of Melaleuca alternifolia essential oil has demonstrated broad-spectrum activity; however, much of the research published focuses on identifying
the potential of this essential oil individually, rather than in combination for an enhanced antimicrobial effect. This study aimed to determine the antimicrobial activity of four essential
oil combinations, all inclusive of M. alternifolia, against nine pathogens associated with the respiratory tract. The minimum inhibitory concentration assay was used to determine the
antimicrobial activity of four essential oil combinations, M. alternifolia in combination with Cupressus sempervirens, Origanum majorana, Myrtus communis, and Origanum
vulgare essential oils. The interactions between essential oil combinations were analyzed using isobolograms and SynergyFinder 2.0 software to visualize the synergistic potential at
varied ratios. The antimicrobial activity of the different combinations of essential oils all demonstrated the ability to produce an enhanced antimicrobial effect compared to the essential
oils when investigated independently. The findings of this study determined that isobolograms provide a more in-depth analysis of an essential oil combination interaction; however, the value
of that interaction should be further quantified using computational modelling such as SynergyFinder. This study further supports the need for more studies where varied ratios of essential
oils are investigated for antimicrobial potential.
Webinare für HNO-Fachärzte in Deutschland während der Lockdown-Phase der COVID-19-Pandemie 2020/2021
Authors: Walther Leif Erik , Löhler Jan
Published: January 2023

Einleitung Webinare waren während der COVID-19-Pandemie eine der wenigen Möglichkeiten, CME-Fortbildungen auch für HNO-Fachärzte weiterhin einer großen Mehrheit zugänglich zu machen. Die Erfahrungen zur Qualität dieser digitalen Bildungsform sind aber noch gering.

Methodik In dieser Studie wurden 6 Webinare (November 2020 bis Mai 2021, Provider Zoom) für HNO-Fachärzte in Deutschland evaluiert, die während des zweiten Lockdowns (Januar bis März 2021) stattfanden. Die Qualitätskontrolle wurde von Teilnehmern und Referenten anhand spezieller Qualitätsfragen durchgeführt. Für die Bewertung wurden Schulnoten (1–6) benutzt. Die Antworten wurden statistisch ausgewertet.

Ergebnisse An den 6 Webinaren nahmen im Durchschnitt 1108 Zuhörer teil. Die Umfragen beantworteten im Mittel 330 HNO-Ärzte. Der Rücklauf der Fragebogen durch die Teilnehmer betrug 30,2%, bei den Referenten 100%. 8 der 9 gestellten Teilnehmerfragen wurden besser als mit der Schulnote 2,0 bewertet. Die Referenten benötigten für die Vorbereitung durchschnittlich 12,8 Stunden. Die Kosten pro Webinar betrugen ca. 3,50€.

Schlussfolgerungen Webinare sind eine effektive und beliebte Form der Fortbildung von HNO-Fachärzten in Deutschland. Sie können zügig und für eine große Teilnehmerzahl organisiert werden, sind kostengünstig und umweltfreundlich. Webinare könnten künftig einen höheren Stellenwert in der CME-Fortbildung einnehmen.
Improving Access to and Quality of Postpartum Contraception Provision
Authors: Cooper Michelle , Cameron Sharon
Published: January 2023

Sexual activity and fertility can resume shortly after childbirth, but there are barriers to contraceptive access in the postpartum period. Unintended pregnancy and short interpregnancy intervals (of less than one year) can increase the risk of obstetric and neonatal complications. The antenatal period presents an opportunity to discuss contraceptive options, many of which can be safely initiated immediately after childbirth. Successful delivery of a postpartum contraception program requires an adequate number of maternity staff trained to provide the full range of methods.
Microbial Epidemiology of the Cystic Fibrosis Airways: Past, Present, and Future
Authors: Thornton Christina S. , Parkins Michael D.
Published: January 2023

Progressive obstructive lung disease secondary to chronic airway infection, coupled with impaired host immunity, is the leading cause of morbidity and mortality in cystic fibrosis (CF). Classical pathogens found in the airways of persons with CF (pwCF) include Pseudomonas aeruginosa, Staphylococcus aureus, the Burkholderia cepacia complex, Achromobacter species, and Haemophilus influenzae. While traditional respiratory-tract surveillance culturing has focused on this limited range of pathogens, the use of both comprehensive culture and culture-independent molecular approaches have demonstrated complex highly personalized microbial communities. Loss of bacterial community diversity and richness, counteracted with relative increases in dominant taxa by traditional CF pathogens such as Burkholderia or Pseudomonas, have long been considered the hallmark of disease progression. Acquisition of these classic pathogens is viewed as a harbinger of advanced disease and postulated to be driven in part by recurrent and frequent antibiotic exposure driven by frequent acute pulmonary exacerbations. Recently, CF transmembrane conductance regulator (CFTR) modulators, small molecules designed to potentiate or restore diminished protein levels/function, have been successfully developed and have profoundly influenced disease course. Despite the multitude of clinical benefits, structural lung damage and consequent chronic airway infection persist in pwCF. In this article, we review the microbial epidemiology of pwCF, focus on our evolving understanding of these infections in the era of modulators, and identify future challenges in infection surveillance and clinical management.
The Greater Superficial Petrosal Nerve Schwannoma: A Brief Report
Authors: Sarwar Mohammad , Tripathy Laxminarayan , Pramanick Gobinda , Chatterjee Sanhita
Published: January 2023

Schwannoma of greater superficial petrosal nerve (GSPNS) is a rare tumor of middle cranial fossa. We report a case of GSPNS presenting with twitching of face and eyelid. We describe its characteristic radiological appearance. Total excision of the GSPNS was done through a subtemporal approach with complete relief of symptoms. GSPNS is a rare tumor of middle cranial fossa. Preoperative diagnosis may be misleading. A high index of suspicion is important to make a correct diagnosis and choose an appropriate approach for surgery as it is amenable to complete excision.
Synthetic Tabular Data Evaluation in the Health Domain Covering Resemblance, Utility, and Privacy Dimensions
Authors: Hernadez Mikel , Epelde Gorka , Alberdi Ane , Cilla Rodrigo , Rankin Debbie
Published: January 2023

Background Synthetic tabular data generation is a potentially valuable technology with great promise for data augmentation and privacy preservation. However, prior to adoption, an empirical assessment of generated synthetic tabular data is required across dimensions relevant to the target application to determine its efficacy. A lack of standardized and objective evaluation and benchmarking strategy for synthetic tabular data in the health domain has been found in the literature.

Objective The aim of this paper is to identify key dimensions, per dimension metrics, and methods for evaluating synthetic tabular data generated with different techniques and configurations for health domain application development and to provide a strategy to orchestrate them.

Methods Based on the literature, the resemblance, utility, and privacy dimensions have been prioritized, and a collection of metrics and methods for their evaluation are orchestrated into a complete evaluation pipeline. This way, a guided and comparative assessment of generated synthetic tabular data can be done, categorizing its quality into three categories (“Excellent,” “Good,” and “Poor”). Six health care-related datasets and four synthetic tabular data generation approaches have been chosen to conduct an analysis and evaluation to verify the utility of the proposed evaluation pipeline.

Results The synthetic tabular data generated with the four selected approaches has maintained resemblance, utility, and privacy for most datasets and synthetic tabular data generation approach combination. In several datasets, some approaches have outperformed others, while in other datasets, more than one approach has yielded the same performance.

Conclusion The results have shown that the proposed pipeline can effectively be used to evaluate and benchmark the synthetic tabular data generated by various synthetic tabular data generation approaches. Therefore, this pipeline can support the scientific community in selecting the most suitable synthetic tabular data generation approaches for their data and application of interest.
Derivation of the Maxwell–Schrödinger equations: A note on the infrared sector of the radiation field
Authors: Falconi Marco , Leopold Nikolai
Published: January 2023

We slightly extend prior results about the derivation of the Maxwell–Schrödinger equations from the bosonic Pauli–Fierz Hamiltonian. More concretely, we show that the findings from Leopold and Pickl [SIAM J. Math. Anal. 52(5), 4900–4936 (2020)] about the coherence of the quantized electromagnetic field also hold for soft photons with small energies. This is achieved with the help of an estimate from Ammari et al. [arXiv:2202.05015 (2022)], which proves that the domain of the number of photon operator is invariant during the time evolution generated by the Pauli–Fierz Hamiltonian.
An ultra-high vacuum system for fabricating clean two-dimensional material devices
Authors: Guo Shuaifei , Luo Mingyan , Shi Gang , Tian Ning , Huang Zhe , Yang Fangyuan , Ma Liguo , Wang Nai Zhou , Shi Qinzhen , Xu Kailiang , Xu Zihan , Watanabe Kenji , Taniguchi Takashi , Chen Xian Hui , Shen Dawei , Zhang Liyuan , Ruan Wei , Zhang Yuanbo
Published: January 2023

High mobility electron gases confined at material interfaces have been a venue for major discoveries in condensed matter physics. Ultra-high vacuum (UHV) technologies played a key role in creating such high-quality interfaces. The advent of two-dimensional (2D) materials brought new opportunities to explore exotic physics in flat lands. UHV technologies may once again revolutionize research in low dimensions by facilitating the construction of ultra-clean interfaces with a wide variety of 2D materials. Here, we describe the design and operation of a UHV 2D material device fabrication system, in which the entire fabrication process is performed under pressure lower than 5 × 10−10 mbar. Specifically, the UHV system enables the exfoliation of atomically clean 2D materials. Subsequent in situ assembly of van der Waals heterostructures produces high-quality interfaces that are free of contamination. We demonstrate functionalities of this system through exemplary fabrication of various 2D materials and their heterostructures.
Sensors and actuators for the advanced LIGO A+ upgrade
Authors: Cooper S. J. , Mow-Lowry C. M. , Hoyland D. , Bryant J. , Ubhi A. , O’Dell J. , Huddart A. , Aston S. , Vecchio A.
Published: January 2023

Advanced Laser Interferometer Gravitational-wave Observatory (LIGO A+) is a major upgrade to LIGO—the Laser Interferometer Gravitational-wave Observatory. For the A+ project, we have developed, produced, and characterized sensors and electronics to interrogate new optical suspensions designed to isolate optics from vibrations. The central element is a displacement sensor with an integrated electromagnetic actuator known as a BOSEM (Birmingham Optical Sensor and ElectroMagnetic actuator) and its readout and drive electronics required to integrate them into LIGO’s control and data system. In this paper, we report on the improvements to the sensors and the testing procedures undertaken to meet the enhanced performance requirements set out by the A+ upgrade to the detectors. The best devices reach a noise level of 4.5 ×10−11m/Hz at a measurement frequency of 1 Hz, an improvement of 6.7 times over standard devices.
Synchronous electro-optical method for studying mixed ionic–electronic conductors with hopping transport
Authors: Kalaev Dmitri
Published: January 2023

Mixed ionic–electronic conductor materials are exploited in energy storage and conversion applications, and, more recently, in emerging ionic thin film devices with distinctive electronic and optical functionalities, that impels studying their properties and, in particular, electrical transport mechanisms. Electrical and optical characterization methods, for instance, relaxation experiments under a small step variation in the mobile ion activity, are routinely used to study transport properties of mixed ionic–electronic conductors. In this work, we develop a theoretical basis for a synchronous electro-optical characterization method that enables fast measurement of the ionic and electronic (small polaron) mobilities, absorption cross section, and defect concentration in mixed ionic–electronic conductors with hopping transport.
Dispersion and orientation patterns in nanorod-infused polymer melts
Authors: Afrasiabian Navid , Balasubramanian Venkat , Denniston Colin
Published: January 2023

Introducing nanorods into a polymeric matrix can enhance the physical and mechanical properties of the resulting material. In this paper, we focus on understanding the dispersion and orientation patterns of nanorods in an unentangled polymer melt, particularly as a function of nanorod concentration, using molecular dynamics simulations. The system is comprised of flexible polymer chains and multi-thread nanorods that are equilibrated in the NPT ensemble. All interactions are purely repulsive except for those between polymers and rods. Results with attractive vs repulsive polymer–rod interactions are compared and contrasted. The concentration of rods has a direct impact on the phase behavior of the system. At lower concentrations, rods phase separate into nematic clusters, whereas at higher concentrations more isotropic and less structured rod configurations are observed. A detailed examination of the conformation of the polymer chains near the rod surface shows extension of the chains along the director of the rods (especially within clusters). The dispersion and orientation of the nanorods are a result of the competition between depletion entropic forces responsible for the formation of rod clusters, the enthalpic effects that improve mixing of rods and polymer, and entropic losses of polymers interpenetrating rod clusters.
Imaging suprathermal x-rays from a laboratory plasma jet using PIN-diode-based and scintillator-based 1D pinhole/coded aperture cameras
Authors: Zhou Yi , Pree Seth , Bellan Paul M.
Published: January 2023

A PIN-diode-based 1D x-ray camera and a scintillator-based 1D x-ray camera, both with a microsecond to submicrosecond time resolution, have been developed to perform time-resolved imaging of transient, low-intensity, suprathermal x-rays associated with magnetohydrodynamic instabilities disrupting a plasma jet. These cameras have a high detection efficiency over a broad x-ray band, a wide field of view, and the capability to produce >50 time-resolved frames with a ≤1 μs time resolution. The x-ray images are formed by a pinhole or by a coded aperture placed outside a vacuum chamber in which the plasma jet is launched. The 1D imaging shows that the location of the x-ray source is either a few centimeters away from an inner disk electrode or near a spatially translatable metal frame that is 30–40 cm away from the electrode. Compared to a pinhole, a coded aperture increases the signal collection efficiency but also introduces unwanted artifacts.
Efficient fully-coherent quantum signal processing algorithms for real-time dynamics simulation
Authors: Martyn John M. , Liu Yuan , Chin Zachary E. , Chuang Isaac L.
Published: January 2023

Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the simulation of electronic dynamics, which plays an essential role in chemical reactions, non-equilibrium dynamics, and material design. These systems are time-dependent, which requires that the corresponding simulation algorithm can be successfully concatenated with itself over different time intervals to reproduce the overall coherent quantum dynamics of the system. In this paper, we quantify such simulation algorithms by the property of being fully-coherent: the algorithm succeeds with arbitrarily high success probability 1 − δ while only requiring a single copy of the initial state. We subsequently develop fully-coherent simulation algorithms based on quantum signal processing (QSP), including a novel algorithm that circumvents the use of amplitude amplification while also achieving a query complexity additive in time t, ln(1/δ), and ln(1/ϵ) for error tolerance ϵ: Θ‖H‖|t|+ln(1/ϵ)+ln(1/δ). Furthermore, we numerically analyze these algorithms by applying them to the simulation of the spin dynamics of the Heisenberg model and the correlated electronic dynamics of an H2 molecule. Since any electronic Hamiltonian can be mapped to a spin Hamiltonian, our algorithm can efficiently simulate time-dependent ab initio electronic dynamics in the circuit model of quantum computation. Accordingly, it is also our hope that the present work serves as a bridge between QSP-based quantum algorithms and chemical dynamics, stimulating a cross-fertilization between these exciting fields.
Sub-system self-consistency in coupled cluster theory
Authors: Kowalski Karol
Published: January 2023

In this article, we provide numerical evidence indicating that the single-reference coupled-cluster (CC) energies can be calculated alternatively to their copybook definition. We demonstrate that the CC energy can be reconstructed by diagonalizing the effective Hamiltonians describing correlated sub-systems of the many-body system. In the extreme case, we provide numerical evidence that the CC energy can be reproduced through the diagonalization of the effective Hamiltonian describing sub-system composed of a single electron. These properties of the CC formalism can be exploited to design protocols to define effective interactions in sub-systems used as probes to calculate the energy of the entire system and introduce a new type of self-consistency for approximate CC approaches.
Structures and properties of nano-XNH2 (X = C, Si, Ge, and Sn)
Authors: Ma Shengqian , Tan Jingfang , Wu Xiaomei
Published: January 2023

The structures and properties of nano-XNH2 (X = C, Si, Ge, and Sn) are explored using Density Functional Theory (DFT). Elastic strain and width are introduced to investigate the nano-XNH2 nanosheets and nanoribbons. First, their structural parameters and lattice constants are investigated by using quadratic curve fitting methods. Second, the regulation of bandgap with the change in the elastic strain and width is investigated. The theoretical calculations show that the bandgaps of these materials can be easily modulated. Therefore, nano-XNH2 has great potential applications in stress sensors and electronic and optoelectronic devices.
Data-driven many-body potentials from density functional theory for aqueous phase chemistry
Authors: Palos Etienne , Dasgupta Saswata , Lambros Eleftherios , Paesani Francesco
Published: January 2023

Density functional theory (DFT) has been applied to modeling molecular interactions in water for over three decades. The ubiquity of water in chemical and biological processes demands a unified understanding of its physics, from the single molecule to the thermodynamic limit and everything in between. Recent advances in the development of data-driven and machine-learning potentials have accelerated simulation of water and aqueous systems with DFT accuracy. However, anomalous properties of water in the condensed phase, where a rigorous treatment of both local and non-local many-body (MB) interactions is in order, are often unsatisfactory or partially missing in DFT models of water. In this review, we discuss the modeling of water and aqueous systems based on DFT and provide a comprehensive description of a general theoretical/computational framework for the development of data-driven many-body potentials from DFT reference data. This framework, coined MB-DFT, readily enables efficient many-body molecular dynamics (MD) simulations of small molecules, in both gas and condensed phases, while preserving the accuracy of the underlying DFT model. Theoretical considerations are emphasized, including the role that the delocalization error plays in MB-DFT potentials of water and the possibility to elevate DFT and MB-DFT to near-chemical-accuracy through a density-corrected formalism. The development of the MB-DFT framework is described in detail, along with its application in MB-MD simulations and recent extension to the modeling of reactive processes in solution within a quantum mechanics/MB molecular mechanics (QM/MB-MM) scheme, using water as a prototypical solvent. Finally, we identify open challenges and discuss future directions for MB-DFT and QM/MB-MM simulations in condensed phases.
Investigation on performance degradation mechanism of GaN p–i–n diode under proton irradiation
Authors: Tang Yun , Wang Lei , Cai Xiaowu , Lu Peng , Li Bo
Published: January 2023

Radiation effects of a 150 keV proton beam with various fluences on GaN-based quasi-vertical p–i–n diodes are investigated. For fundamental analysis, the electrical properties of P-GaN and N−-GaN separated from p–i–n diodes are also investigated. With the increase in the radiation-induced defect (e.g., VN and VGa) density, the carrier concentrations and mobilities of P-GaN and N−-GaN decrease significantly. Under the proton fluence of 1 × 1015 p/cm2, P-GaN has been transformed into highly resistive N-GaN, resulting in p–i–n diodes losing electrical characteristics of the PN junction. Meanwhile, the P-GaN Ohmic contact has been converted to Schottky contact. In addition, due to a large number of radiation-induced defects in P-GaN and N−-GaN, the reverse leakage current mechanism is revealed to change from space-charge-limited current conduction to Ohmic conduction.
Two-dimensional van der Waals ferromagnetic thin film CrTe2 with high Curie temperature and metallic conductivity
Authors: Zheng Huan , Huang Can , Lin Fanrong , Fan Jiyu , Liu Hao , Zhang Lei , Ma Chunlan , Wang Caixia , Zhu Yan , Yang Hao
Published: January 2023

Two-dimensional van der Waals (2D vdW) materials have opened up an opportunity to explore an innovative spin-based magnetic nanodevice. However, controllable fabrication of 2D vdW ferromagnets with high Curie temperature remains challenging. In this paper, we reported the growth of 2D CrTe2 single-crystal films epitaxially on Al2O3 substrates using pulsed laser deposition. We find that it shows a typical paramagnetic–ferromagnetic (PM–FM) phase transition around 200 K. The precise Curie temperature and Weiss temperature are 189 and 206.7 K, respectively. The saturation magnetization reaches 73.64 emu/g for the film thickness of 30 nm. The critical exponent β = 0.329 indicates that the magnetic interactions obey the 3D-Ising model. Electronic transport measurement confirms that a CrTe2 film always remains a metallic behavior at 5 K ≤ T ≤ 320 K and the resistivity of room temperature is 1.5 mΩ/cm. The first-principles calculation uncovers that the FM ordering state mainly stems from an exchange coupling of the adjacent Cr-spin t2g polarized electrons and the metallic conductivity is due to p–d orbital hybridization between Cr and Te atoms. This work would shed new light on studying large-scale growth of 2D magnets and developing 2D magnet-based nanodevices of room temperature.
A DDS-based integrated microwave source for fast frequency sweeping in quantum magnetic-resonance systems
Authors: Liu Yushan , Ye Runchuan , Hu Qidi , Chen Bao , Zhang Wenchao , Zhou Feifei , Xu Nanyang
Published: January 2023

Magnetic resonance is a fundamental method to manipulate qubits in spin-based quantum information processing. In such areas, the functionality of fast frequency sweeping is required to determine the resonance of the system. We provide a hardware-synchronized sweeping microwave source with a minimal latency in the sub-μs level based on the direct digital synthesizer technique. The output frequency can be up-converted to match the requirement for particular applications. We demonstrate this module in an optically detected magnetic resonance experiment for a nitrogen-vacancy center, and the spectrum is obtained much faster than conventional schemes with high resolution. Comparing with commercial vector signal generators, our module is highly integrated on a single board with a limited area, especially suitable for engineering of quantum sensors and devices in the future.
Machine learning accelerated search of the strongest graphene/h-BN interface with designed fracture properties
Authors: Wan Li-Kai , Xue Yi-Xuan , Jiang Jin-Wu , Park Harold S.
Published: January 2023

Two-dimensional lateral heterostructures exhibit novel electronic and optical properties that are induced by their in-plane interface for which the mechanical properties of the interface are important for the stability of the lateral heterostructure. Therefore, we performed molecular dynamics simulations and developed a convolutional neural network-based machine learning model to study the fracture properties of the interface in a graphene/hexagonal boron nitride lateral heterostructure. The molecular dynamics (MD) simulations show that the shape of the interface can cause an 80% difference in the fracture stress and the fracture strain for the interface. By using 11 500 training samples obtained with help of high-cost MD simulation, the machine learning model is able to search out the strongest interfaces with the largest fracture strain and fracture stress in a large sample space with over 150 000 structures. By analyzing the atomic configuration of these strongest interfaces, we disclose two major factors dominating the interface strength, including the interface roughness and the strength of the chemical bond across the interface. We also explore the correlation between the fracture properties and the thermal conductivity for these lateral heterostructures by examining the bond type and the shape of the graphene/hexagonal boron nitride interface. We find that interfaces comprised of stronger bonds and smoother zigzag interfaces can relieve the abrupt change of the acoustic velocity, leading to the enhancement of the interface thermal conductivity. These findings will be valuable for the application of the two-dimensional lateral heterostructure in electronic devices.
Effect of multi-interface patterns on the light-outcoupling of perovskite light-emitting diodes
Authors: Li Zong-Tao , Qiu Jia-Yong , Li Jia-Sheng , Du Xue-Wei , Li Ze-Long , Zhang Hong-Wei
Published: January 2023

Patterned structures in perovskite light-emitting diodes (PeLEDs) contribute to improved external quantum efficiency; however, unsatisfactory light outcoupling resulting from multi-interface optical loss remains a primary and unsolved challenge. This study investigated the effect of multi-interface patterns on the light outcoupling of PeLEDs using a SiO2-microcolumn pattern (SMP). It was found that the optical loss of PeLEDs decreased as the number of patterned interfaces increased. This was attributed to the strong scattering effect and the utilization of waveguide and surface plasmon polariton modes at the bottom interface and the electron transmission layer of the top electrode. A PeLED with a five-interface structure based on an SMP substrate was prepared to verify the improved light outcoupling, indicating that a synergistic design in light coupling and perovskite film formation should be considered to fabricate efficient devices with multi-interface patterns.
Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations
Authors: Obeid Guilherme , Moraes Gustavo O. , Penna Tatiana C. , Schenberg Leonardo A. , Ducati Lucas C. , Correra Thiago C.
Published: January 2023

Glyphosate is a widely used herbicide, and its protonation and deprotonation sites are fundamental to understanding its properties. In this work, the sodiated, protonated, and deprotonated glyphosate were evaluated in the gas phase by infrared multiple photon dissociation spectroscopy to determine the exact nature of these coordination, protonation, and deprotonation states in the gas phase. In this context, Natural Bond Orbital analyses were carried out to unravel interactions that govern glyphosate (de)protonation states in the gas phase. The solvent effect on the protonation/deprotonation equilibria was also investigated by implicit (Solvation Model Based on Density and polarizable continuum models) and explicit solvation models (Monte Carlo and Molecular Dynamics simulations). These results show that glyphosate is protonated in the phosphonate group in the gas phase because of the strong hydrogen bond between the carboxylic oxygen (O7) and the protonated phosphonate group (O8–H19), while the most stable species in water is protonated at the amino group because of the preferential interaction of the NH2+ group and the solvent water molecules. Similarly, deprotonated glyphosate [Glyp−H]− was shown to be deprotonated at the phosphonate group in the gas phase but not in solution, also because of the preferential solvation of the NH2+ group present in the other deprotomers. Therefore, these results show that the stabilization of the protonated amino group by the solvent molecules is the governing factor of the (de)protonation equilibrium of glyphosate in water.
How well do semiempirical QM methods describe the structure of proteins?
Authors: Řezáč J. , Stewart J. J. P.
Published: January 2023

Semiempirical quantum-mechanical (QM) computational methods are an increasingly popular tool for the study of biomolecular systems. They were, however, developed and tested mostly on small model molecules. In this work, we explore one topic fundamental to these applications: the ability of the methods to describe the structure of proteins. In a set of 19 proteins for which a crystal structure with very high resolution is available, we analyze the properties of the protein geometries optimized using several semiempirical QM methods including PM6-D3H4, PM7, and GFN2-xTB. Some of the methods provide a very good description of the general structural features of the protein, yielding results better than or comparable to the AMBER ff03 force field. However, PM7 and PM6-D3H4 optimizations introduce artificial close contacts in the structure, which is partially remediated by reparameterization.
Quadrature-based lattice Boltzmann model for non-equilibrium dense gas flows
Authors: Busuioc S.
Published: January 2023

The Boltzmann equation becomes invalid as the size of gas molecules is comparable with the average intermolecular distance. A better description is provided by the Enskog collision operator, which takes into account the finite size of gas molecules. This extension implies nonlocal collisions as well as an increase in collision frequency, making it computationally expensive to solve. An approximation of the Enskog collision operator, denoted the simplified Enskog collision operator, is used in this work to develop a quadrature-based lattice Boltzmann model for non-ideal monatomic dense gases. The Shakhov collision term is implemented in order to fine-tune the Prandtl number. This kinetic model is shown to be able to tackle non-equilibrium flow problems of dense gases, namely, the sound wave and the shock wave propagation. The results are compared systematically with the results of the more accurate but computationally intensive particle method of solving the Enskog equation. The model introduced in this paper is shown to have good accuracy for small to moderate denseness of the fluid (defined as the ratio of the molecular diameter to the mean free path), and due to the efficiency in terms of computational time, it is suitable for practical applications.
Cluster-based control for net drag reduction of the fluidic pinball
Authors: Wang Xin , Deng Nan , Cornejo Maceda Guy Y. , Noack Bernd R.
Published: January 2023

We propose a Cluster-Based Control (CBC) strategy for model-free feedback drag reduction with multiple actuators and full-state feedback. CBC consists of three steps. First, the input of the feedback law is clustered from unforced flow data. Second, the feedback law is interpolated with actuation commands associated with the cluster centroids. Thus, centroids and these actuation commands facilitate a low-dimensional parameterization of the feedback law. Third, the centroid-based actuation commands are optimized, e.g., with a downhill simplex method. This framework generalizes the feature-based CBC from Nair et al. [“Cluster-based feedback control of turbulent post-stall separated flows,” J. Fluid Mech. 875, 345–375 (2019)] in three aspects. First, the control law input is the velocity field. Second, the control law output commands multiple actuators here. Third, a reformulation of the downhill simplex method allows parallelizing the simulations, thus accelerating the computation threefold. Full-state CBC is demonstrated on a multiple-input configuration, the so-called fluidic pinball in three flow regimes, including symmetric periodic at Re = 30, asymmetric periodic at Re = 100, and chaotic vortex shedding at Re = 150. The net drag reductions for the three cases amount to 33.06%, 24.15%, and 12.23%, respectively. CBC shows distinct advantages for robustness control at different flow conditions. The full-state CBC further reveals the evolution of the control flow associated with the centroids, which contributes to the physical interpretation of the feedback control process.
The attributes of the dust-acoustic solitary and periodic structures in the Saturn's inner magnetosphere
Authors: Ali Sidra , Shohaib Muhammad , Masood W. , Alyousef Haifa A. , El-Tantawy S. A.
Published: January 2023

Nonlinear characteristics of dust-acoustic (DA) structures including the localized and periodic waves in a plasma having Maxwellian ions and superthermal two-temperature electrons are investigated. The wave equations, including both Kadomtsev–Petviashvili (KP) and modified KP (mKP) equations, are derived using the reductive perturbation technique (RPT). The quantitative and qualitative characteristics of both compressive and rarefactive structures are studied. The Jacobi elliptic function expansion method (JEFEM) is employed for the purpose of quantitative analysis, while the qualitative behavior is studied by the dint of the dynamical system approach. The solutions to the mKP equation hold under a critical condition where the quadratic nonlinearity ceases to exist. It is noticed that the KP equation admits only rarefactive solitary waves (SWs), whereas the mKP equation admits both compressive and rarefactive SWs. It is found that the profile (amplitude and width) of both DA solitary and periodic structures are different at different radii of Saturn's inner magnetosphere. The effect of the kappa spectral index is studied, and it is found that when the population of energetic cold electrons is decreased, the solitary structure gets energized. Our study is applied to Saturn's inner magnetosphere where kappa distributed two-temperature electrons and dust grains with negative charge are observed by various satellite missions.
Target of rapamycin signaling couples energy to oxygen sensing to modulate hypoxic gene expression in
Arabidopsis
Authors: Kunkowska Alicja B. , Fontana Fabrizia , Betti Federico , Soeur Raphael , Beckers Gerold J. M. , Meyer Christian , De Jaeger Geert , Weits Daan A. , Loreti Elena , Perata Pierdomenico
Published: January 2023

Plants respond to oxygen deprivation by activating the expression of a set of hypoxia-responsive genes (HRGs). The master regulator of this process is a small group of transcription factors belonging to group VII of the ethylene response factors (ERF-VIIs). ERF-VIIs are highly unstable under aerobic conditions due to the continuous oxidation of their characteristic Cys residue at the N terminus by plant cysteine oxidases (PCOs). Under hypoxia, PCOs are inactive and the ERF-VIIs activate transcription of the HRGs required for surviving hypoxia. However, if the plant exposed to hypoxia has limited sugar reserves, the activity of ERF-VIIs is severely dampened. This suggests that oxygen sensing by PCO/ERF-VII is fine-tuned by another sensing pathway, related to sugar or energy availability. Here, we show that oxygen sensing by PCO/ERF-VII is controlled by the energy sensor target of rapamycin (TOR). Inhibition of TOR by genetic or pharmacological approaches leads to a much lower induction of HRGs. We show that two serine residues at the C terminus of RAP2.12, a major ERF-VII, are phosphorylated by TOR and are needed for TOR-dependent activation of transcriptional activity of RAP2.12. Our results demonstrate that oxygen and energy sensing converge in plants to ensure an appropriate transcription of genes, which is essential for surviving hypoxia. When carbohydrate metabolism is inefficient in producing ATP because of hypoxia, the lower ATP content reduces TOR activity, thus attenuating the efficiency of induction of HRGs by the ERF-VIIs. This homeostatic control of the hypoxia-response is required for the plant to survive submergence.
CITED2 is a conserved regulator of the uterine–placental interface
Authors: Kuna Marija , Dhakal Pramod , Iqbal Khursheed , Dominguez Esteban M. , Kent Lindsey N. , Muto Masanaga , Moreno-Irusta Ayelen , Kozai Keisuke , Varberg Kaela M. , Okae Hiroaki , Arima Takahiro , Sucov Henry M. , Soares Michael J.
Published: January 2023

Establishment of the hemochorial uterine–placental interface requires exodus of trophoblast cells from the placenta and their transformative actions on the uterus, which represent processes critical for a successful pregnancy, but are poorly understood. We examined the involvement of CBP/p300-interacting transactivator with glutamic acid/aspartic acid-rich carboxyl-terminal domain 2 (CITED2) in rat and human trophoblast cell development. The rat and human exhibit deep hemochorial placentation. CITED2 was distinctively expressed in the junctional zone (JZ) and invasive trophoblast cells of the rat. HomozygousCited2gene deletion resulted in placental and fetal growth restriction. SmallCited2null placentas were characterized by disruptions in the JZ, delays in intrauterine trophoblast cell invasion, and compromised plasticity. In the human placentation site, CITED2 was uniquely expressed in the extravillous trophoblast (EVT) cell column and importantly contributed to the development of the EVT cell lineage. We conclude that CITED2 is a conserved regulator of deep hemochorial placentation.
Cytosolic condensates rich in polyserine define subcellular sites of tau aggregation
Authors: Lester Evan , Van Alstyne Meaghan , McCann Kathleen L. , Reddy Spoorthy , Cheng Li Yi , Kuo Jeff , Pratt James , Parker Roy
Published: January 2023

Tau aggregates are a hallmark of multiple neurodegenerative diseases and can contain RNAs and RNA-binding proteins, including serine/arginine repetitive matrix protein 2 (SRRM2) and pinin (PNN). However, how these nuclear proteins mislocalize and their influence on the prion-like propagation of tau aggregates is unknown. We demonstrate that polyserine repeats in SRRM2 and PNN are necessary and sufficient for recruitment to tau aggregates. Moreover, we show tau aggregates preferentially grow in association with endogenous cytoplasmic assemblies—mitotic interchromatin granules and cytoplasmic speckles (CSs)—which contain SRRM2 and PNN. Polyserine overexpression in cells nucleates assemblies that are sites of tau aggregate growth. Further, modulating the levels of polyserine-containing proteins results in a corresponding change in tau aggregation. These findings define a specific protein motif, and cellular condensates, that promote tau aggregate propagation. As CSs form in induced pluripotent stem cell (iPSC) derived neurons under inflammatory or hyperosmolar stress, they may affect tau aggregate propagation in neurodegenerative disease.
Speech corpus–based study on the speakability in translation of Chinese classical operas
Authors: Ren Xiaofei , Zhang Chuanrui , Zhu Chenshu , Chen Danlei
Published: January 2023

Speakability in drama involves the level of ease with which an individual can coordinate the pronunciation, singing, and emotion of a text. In translations of classical Chinese operas, reproducing the speakability of the original can determine the success of the stage performance of the opera. However, speakability in such translations has not been explored in the literature. Therefore, in this study, we investigated the similarity of the speakability in translations ofAn Enchanting Dream惊梦fromThe Peony Pavilion牡丹亭to that of the original Chinese through a corpus-driven investigation of versions of the opera annotated by Xu Yuanchong and translated by Xu Yuanchong and Xu Ming, Wang Rongpei, and Cyril Birch. We developed a prosodic phonological evaluation system in which duration and pitch were used to compare the source text and target texts by using InterPhonic 5.0 and Praat software. The results indicated that for duration when the context and characterization in the drama are considered, Wang’s translation did not adequately convey emotions. For pitch, the tone ranges of Xu and Xu’s translation fluctuated more drastically, which more effectively conveyed the emotional changes of the original text. Furthermore, the waviness of the pitches in Xu and Xu’s translation was similar to that of the original text. In this study, relative corpora were developed to determine the translated speakability of a Chinese classical opera. Our results may be valuable to translation studies and for the dissemination of traditional Chinese culture.
Null and overt pronoun interpretation in L2 Mandarin resultative constructions
Authors: Slabakova Roumyana , Zhao Lucy , Baker Lewis , Turner James , Tuniyan Elina
Published: January 2023

This experimental study examines the acquisition of null and overt pronoun interpretations in Chinese as a second
language by native speakers of English. A linguistic phenomenon not present in the native language of the learners is identified:
the null element in the embedded subject position of Mandarin resultative constructions can only refer to the main-clause subject,
while an overt pronoun in the same position can refer both to the main-clause subject and to another entity in the discourse. Thus
the acquisition task includes learning a new functional morpheme, a null element, as well as constraining its interpretation in
the resultative construction. We tested 59 L2 learners of Chinese at different proficiency levels and 51 native Mandarin speakers
on a Truth Value Judgment Task. The learners showed a pattern of interpretation that was statistically indistinguishable from the
native speakers’ in all but one context. We argue that our findings point to largely successful acquisition of the requisite
proform interpretations, even though the restrictions on the interpretation of null elements cannot be transferred from the native
language.
Intergenerational interviews in Negev Arabic
Authors: Henkin Roni
Published: January 2023

Communication strategies used for conversational repair in Negev Arabic are examined here in a 170,000-word corpus
of intergenerational interviews, with university students interviewing their relatives, over age 55, in the Bedouin community in
the Negev, southern Israel. Since the traditional language and narrative style of the elderly are largely unfamiliar to the young
generation in terms of lexicon, discourse structure and cultural norms, progressivity was often interrupted for purpose of repair.
Other-initiated self-repair sequences were particularly frequent: the student asks a metalinguistic or referent-tracking question,
or inquires about past customs, and the interviewee explains; additional turns may contain candidate understanding moves and
confirmation, before resuming progressivity of the narrative sequence. Gaps were sometimes mediated by a middle-generation
‘broker’ interlocutor. Conversational repair was found to be frequent in facilitating both intelligibility and comprehensibility
in these intergenerational conversations.