bluuebunny/crossref_metadata_2025 huggingface dataset:
Molluscicidal activity of Nicotiana tabacum extracts on the invasive snail Pomacea canaliculata
Authors: Guo Jing , Zhang Shaobin , Zeng Jian , Chen Yingtong , Guo Yongxin , Liu Jinling , He Ailan
Published: July 2023

Botanical molluscicides for controlling the invasive snail Pomacea canaliculata have attracted worldwide attention because of their cost and environmental friendliness. Aqueous extracts from discarded tobacco leaf (Nicotiana tobacum) were evaluated for molluscicidal activity against different-sized P. canaliculata under laboratory conditions. The results showed that over 90% of the snails died in 1 g/L tobacco extract within 4 days, and the survival of P. canaliculata was inversely proportional to the snail size, tobacco extract concentration and length of exposure time. Adult males were more susceptible to tobacco extract than females. The snails had few chances to feed or mate in 0.5 g/L tobacco extract, and reproduction was greatly limited in 0.2 g/L. The growth of juvenile snails was inhibited in 0.2 g/L tobacco extract, but adults were unaffected. The antioxidant capacity of P. canaliculata in response to tobacco extract can be size- and sex-dependent, and the activities of superoxide dismutase, catalase, and acetylcholinesterase and the contents of glutathione and malondialdehyde were increased in adult males. These results suggest that discarded tobacco leaves can be useful as a molluscicide for controlling the invasive snail P. canaliculata based on its effects on survival, behaviour, food intake, growth performance and antioxidant capacity.
Diagnosis of genitourinary tuberculosis: detection of mycobacterial lipoarabinomannan and MPT-64 biomarkers within urine extracellular vesicles by nano-based immuno-PCR assay
Authors: Kamra Ekta , Prasad Tulika , Rais Anam , Dahiya Bhawna , Sheoran Abhishek , Soni Aishwarya , Sharma Suman , Mehta Promod K.
Published: July 2023

We detected a cocktail of Mycobacterium tuberculosis lipoarabinomannan (LAM) and MPT-64 biomarkers within urine extracellular vesicles (EVs) of genitourinary TB (GUTB) patients by nano-based immuno-PCR (I-PCR) assay, i.e., magnetic bead-coupled gold nanoparticle-based I-PCR (MB-AuNP-I-PCR) and compared the results with I-PCR and Magneto-ELISA. The size (s) of urine EVs ranged between 52.6 and 220.4 nm as analyzed by transmission electron microscopy (TEM) and nanoparticle tracking analysis. Functionalized AuNPs (coupled with detection antibodies/oligonucleotides) were characterized by UV–vis spectroscopy, TEM, ELISA, PCR, Atomic Force Microscopy and Fourier Transform Infrared spectroscopy, while conjugation of capture antibodies with MBs was validated by UV–vis spectroscopy and Magneto-ELISA. Our MB-AuNP-I-PCR exhibited sensitivities of 85% and 87.2% in clinically suspected (n = 40) and total (n = 47) GUTB cases, respectively, with 97.1% specificity in non-TB controls (n = 35). These results were further authenticated by the quantitative SYBR Green MB-AuNP-real-time I-PCR (MB-AuNP-RT-I-PCR). Concurrently, I-PCR and Magneto-ELISA showed sensitivities of 68.1% and 61.7%, respectively in total GUTB cases, which were significantly lower (p < 0.05–0.01) than MB-AuNP-I-PCR. Markedly, a wide range (400 fg/mL–11 ng/mL) of LAM+MPT-64 was quantified within urine EVs of GUTB cases by SYBR Green MB-AuNP-RT-I-PCR, which can assess the disease dynamics. This study will certainly improve the current algorithms used in GUTB diagnostics.
Molecular imprinting-based ratiometric fluorescence sensors for environmental and food analysis
Authors: Wen Yuhao , Sun Dani , Zhang Yue , Zhang Zhong , Chen Lingxin , Li Jinhua
Published: July 2023

Environmental protection and food safety are closely related to the healthy development of human society; there is an urgent need for relevant analytical methods to determine environmental pollutants and harmful substances in food.
Charge-transfer state and state mixing in tetracyanoquinodimethane probed using electroabsorption spectroscopy
Authors: Islam Ahatashamul , Syundo Kensuke , Iimori Toshifumi
Published: July 2023

The electroabsorption spectrum provides direct evidence of the existence of the intramolecular charge transfer state, which plays a key role in the photophysics of TCNQ.
Room temperature epoxidation of ethylene over delafossite-based AgNiO2nanoparticles
Authors: Svintsitskiy Dmitry A. , Lazarev Mikhail K. , Slavinskaya Elena M. , Fedorova Elizaveta A. , Kardash Tatyana Yu. , Cherepanova Svetlana V. , Boronin Andrei I.
Published: July 2023

Electrophilic oxygen on the surface of AgNiO2delafossite particles is able to selectively epoxidize ethylene at room temperature.
A quantum chemical study on the anti-SARS-CoV-2 activity of TMPRSS2 inhibitors
Authors: Kondo Akihiro , Fujimoto Kazuhiro J. , Yanai Takeshi
Published: July 2023

Nafamostat and camostat are known to inhibit the spike protein-mediated fusion of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) by forming a covalent bond with the human transmembrane serine protease 2 (TMPRSS2) enzyme.
Insights into the solvation chemistry in liquid electrolytes for lithium-based rechargeable batteries
Authors: Xiao Peitao , Yun Xiaoru , Chen Yufang , Guo Xiaowei , Gao Peng , Zhou Guangmin , Zheng Chunman
Published: July 2023

This review summarizes the recent advances in electrolytes with an emphasis on the solvation chemistry and its effect on regulating the electrochemical behaviors in various types of lithium-based rechargeable batteries.
Synthesis, performance evaluation, and economic assessment of tailored Pt/TiO2 catalysts for selective biomass vapour upgrading via a scalable flame spray pyrolysis route
Authors: Kumar Anurag , Wang Rongyue , Orton Kellene A. , Van Allsburg Kurt M. , Mukarakate Calvin , Wegener Evan C. , Wu Qiyuan , Habas Susan E. , Pupek Krzystof Z. , Libera Joseph A. , Baddour Frederick G.
Published: July 2023

Flame-spray pyrolysis offers a scalable approach to the synthesis of tailored nanostructured catalysts for biomass conversion.
Constructing a crystalline–amorphous hydrated niobium pentoxide homojunction for superior photocatalytic CO2 reduction into CH4 with high selectivity
Authors: Su Fengyun , Wang Zhishuai , Tian Mengzhen , Liu Kecheng , Xie Haiquan , Tu Wenguang , Zhang Yezhen , Li Xiang , Jin Xiaoli , Kong Xin Ying
Published: July 2023

One-step hydrothermal synthesis of crystalline–amorphous hydrated niobium pentoxide homojunction for superior photocatalytic CO2 reduction into CH4 with high selectivity of 85.7%.
The role of basicity in selective C–H bond activation by transition metal-oxidos
Authors: Follmer Alec H. , Borovik A. S.
Published: July 2023

Current perspectives on mechanistic aspects of C-H bond activation by transition metal oxido complexes are discussed as they relate to biological and synthetic processes.
Platinum(iv) combo prodrugs containing cyclohexane-1R,2R-diamine, valproic acid, and perillic acid as a multiaction chemotherapeutic platform for colon cancer
Authors: Gabano Elisabetta , Gariboldi Marzia Bruna , Marras Emanuela , Barbato Francesca , Ravera Mauro
Published: July 2023

The complex [PtCl2(cyclohexane-1R,2R-diamine)] has been combined with the histone deacetylase inhibitor valproic acid and the potential antimetastatic perillic acid in order to obtain a set of multiaction Pt(IV) antiproliferative agents.
Itinerant ferromagnet Re4−xMnxGe7−δ (x = 0.9–1.5, δ = 0.42–0.44) with incommensurate chimney-ladder structure stabilised at ambient pressure
Authors: Khalaniya Roman A. , Verchenko Valeriy Yu. , Bogach Alexey V. , Likhanov Maxim , Shevelkov Andrei V.
Published: July 2023

Re4−xMnxGe7−δ (x = 0.9–1.5, δ = 0.42–0.44) is a new Nowotny chimney-ladder phase with an incommensurate composite structure of transition element and Ge substructures. The phase demonstrates ferromagnetic ordering with TC of 157 K.
A chemically interlocked bipolar membrane achieving stable water dissociation for high output ammonia electrosynthesis
Authors: Xu Ziang , Liao Yiwen , Pang Maobin , Wan Lei , Xu Qin , Zhen Yihan , Wang Baoguo
Published: July 2023

Water dissociation (WD) with bipolar membranes (BMs) is becoming the most effective solution for optimizing pH or ionic species incompatibility of anolyte/catholyte in electrochemical devices.
A lithium–air battery and gas handling system demonstrator
Authors: Jordan Jack W. , Vailaya Ganesh , Holc Conrad , Jenkins Max , McNulty Rory C. , Puscalau Constantin , Tokay Begum , Laybourn Andrea , Gao Xiangwen , Walsh Darren A. , Newton Graham N. , Bruce Peter G. , Johnson Lee R.
Published: July 2023

A Li–air battery is described with in-line gas handling that allows control over the flow and composition of the gas supplied to the cell, allowing simultaneous evaluation of the cell and scrubber performance.
Self-reversal effect elimination in laser-induced breakdown spectroscopy by employing single-probe microwave radiation
Authors: Fan Yue , Gu Yang , Hu Zhenlin , Chen Feng , Nie Junfei , Liu Yuanchao , Cheng Wen , Guo Lianbo
Published: July 2023

A new microwave single-probe radiator is firstly designed to maximum the coupling efficiency between microwave power and plasma for eliminating the self-reversal effect in LIBS.
Bidirectional airflow in lung airway-on-a-chip with matrix-derived membrane elicits epithelial glycocalyx formation
Authors: Park Siwan , Newton Jeremy , Hidjir Tesnime , Young Edmond W. K.
Published: July 2023

A unique lung airway-on-a-chip device combines an ultra-thin matrix-derived membrane with bidirectional airflow over a confluent airway epithelium, leading to presence of epithelial glycocalyx.
Prediction of dissolution profiles of sinomenine hydrochloride sustained-release tablets part I: using near-infrared spectra as predictors
Authors: Li Wenlong , Wang Long , Wang Xi , Fang Guangpu , Zhang Qiang , Qiu Ping , Tu Pengfei
Published: July 2023

Rapid and accurate methods were developed to predict the dissolution profiles of sustained-release tablets using near-infrared spectroscopy combined with chemometrics.
Fabrication of tin sulfide@functionalized carbon nanofiber composites for the electrochemical detection of the oxidative stress biomarker trolox
Authors: Khandagale Dhanashri D. , Wang Sea-Fue
Published: July 2023

Hydrothermal assited synthesis of SnS@f-CNF composite for the detection of trolox.
ipso-Cyclization of unactivated biaryl ynones leading to thio-functionalized spirocyclic enones
Authors: Reddy Chada Raji , Ajaykumar Uprety , Patil Amol D. , Ramesh Remya
Published: July 2023

Dearomative ipso-annulation of unactivated biaryl ynones using AgSCN/AgSCF3 as the radical source in the presence of CAN in DMSO is disclosed.
BCD spectrophotometry for massive stars in transition phases
Authors: Aidelman Y. J. , Borges Fernandes M. , Cidale L. S. , Smith Castelli A. , Arias M. L. , Zorec J. , Kraus M. , Torres A. , Souza T. B. , Cochetti Y. R.
Published: July 2023

Context. Stars in transition phases, such as those showing the B[e] phenomenon and luminous blue variables (LBVs), undergo strong, often irregular mass-ejection events. The prediction of these phases in stellar evolution models is therefore extremely difficult, if not impossible. As a result, their effective temperatures, their luminosities, and even their true nature are not fully known.

Aims. A suitable procedure to derive the stellar parameters of these types of objects is to use the BCD spectrophotometric classification system, which is based on the analysis of the Balmer discontinuity (BD). The BCD parameters (λ1, D) have the advantage that they are independent of interstellar extinction and circumstellar contributions.

Methods. We obtained low-resolution spectra for a sample of 14 stars with the B[e] phenomenon and LBVs. Using the BCD classification system, we derived the stellar and physical parameters. The study was complemented with the information provided by the JHK colour-colour diagram.

Results. For each star under investigation, the BCD system gives a complete set of fundamental parameters and related quantities such as luminosity and distance. Among the 14 studied stars, we confirmed the classification of HK Ori, HD 323771, and HD 52721 as pre-main sequence HAeB[e] stars, AS 202 and HD 85567 as FS CMa-type stars, and HD 62623 as sgB[e]. We also classified Hen 3- 847, CD-245721, and HD 53367 as young B[e] stars or FS CMa-type candidates, and HD58647 as a slightly evolved B[e] star. In addition, Hen 3–1398 is an sgB[e] and MWC 877, CPD–59 2854, and LHA 120-S 65 are LBV candidates. The stellar parameters of the latter two LBVs are determined for the first time. We also used the size-luminosity relation to estimate the inner radius of the dust disc around the pre-main sequence and main sequence B[e] stars.

Conclusions. Our results emphasise that the BCD system is an important and highly valuable tool with which to derive the stellar parameters and physical properties of B-type stars in transition phases. This method can be combined with near-infrared (NIR) colour-colour diagrams to determine or confirm the evolutionary stage of emission-line stars with dust discs.
Modeling the formation and eruption of coronal structures by linking data-driven magnetofrictional and MHD simulations for AR 12673
Authors: Daei F. , Pomoell J. , Price D. J. , Kumari A. , Good S. , Kilpua E. K. J.
Published: July 2023

Context. The data-driven and time-dependent modeling of coronal magnetic fields is crucial for understanding solar eruptions. These efforts are complicated by the challenges of finding a balance between physical realism and computing efficiency. One possible technique is to couple two modeling approaches.

Aims. Our aim here is to showcase our progress in using time-dependent magnetofrictional model (TMFM) results as input to dynamical magnetohydrodynamic (MHD) simulations. However, due to the different evolution processes in these two models, using TMFM snapshots in an MHD simulation is nontrivial. We address these issues, both physically and numerically, discuss the incompatibility of the TMFM output to serve as the initial condition in MHD simulations, and show our methods of mitigating this. The evolution of the flux systems and the cause of the eruption are investigated.

Methods. TMFM is a prevalent approach that has proven to be a very useful tool in the study of the formation of unstable structures in the solar corona. In particular, it is capable of incorporating observational data as initial and boundary conditions and requires shorter computational time compared to MHD simulations. To leverage the efficiency of data-driven TMFM and also to simulate eruptive events in the MHD framework, one can apply TMFM up to a certain time before the expected eruption(s) and then proceed with the simulation in the full or ideal MHD regime in order to more accurately capture the eruption process.

Results. We show the results of a benchmark test case with a linked TMFM and MHD simulation to study the evolution of NOAA active region 12673. A rise of a twisted flux bundle through the MHD simulation domain is observed, but we find that the rate of the rise and the altitude reached depends on the time of the TMFM snapshot that was used to initialize the MHD simulation and the helicity injected into the system. The analysis suggested that torus instability and slip-running reconnection could play an important role in the eruption.

Conclusions. The results show that the linkage of TMFM and zero-β MHD models can be successfully used to model the eruptive coronal magnetic fields.
The hunt for formamide in interstellar ices
Authors: Slavicinska K. , Rachid M. G. , Rocha W. R. M. , Chuang K.-J. , van Dishoeck E. F. , Linnartz H.
Published: July 2023

Context.Although solid-state pathways are expected to dominate the formation mechanisms of many complex organic molecules (COMs), very few COMs have been securely identified in interstellar ices, in stark contrast with the many COM detections in the gas phase. The launch of theJames WebbSpace Telescope (JWST) and its increase in sensitivity and spectral resolution opens the possibility of identifying more COMs in ices, but additional laboratory data are necessary. Formamide (NH2CHO) is one such COM that is of great interstellar and prebiotic relevance where more laboratory data are needed in the hunt for its presence in interstellar ices.

Aims.This work aims to characterize the mid-IR spectra of formamide in its pure form as well as in mixtures of the most abundant interstellar ices via laboratory simulation of such ices, as well as to demonstrate how these laboratory spectra can be used to search for formamide in ice observations.

Methods.Mid-IR spectra (4000–500 cm−1/2.5–20 μm) of formamide, both in its pure form as well as in binary and tertiary mixtures with H2O, CO2, CO, NH3, CH3OH, H2O:CO2, H2O:NH3, CO:NH3, and CO:CH3OH, were collected at temperatures ranging from 15–212 K.

Results.Apparent band strengths and positions of eight IR bands of pure amorphous and crystalline formamide at various temperatures are provided. Three of these bands are identified as potential formamide tracers in observational ice spectra: the overlapping C = O stretch and NH2scissor bands at 1700.3 and 1630.4 cm−1(5.881 and 6.133 μm), the CH bend at 1388.1 cm−1(7.204 μm), and the CN stretch at 1328.1 cm−1(7.529 μm). The relative apparent band strengths, positions, and full width half maxima (FWHM) of these features in mixtures at various temperatures were also determined. All of the laboratory spectra are available to the community on the Leiden Ice Database for Astrochemistry (LIDA) for use in the interpretation of both observations (e.g., from JWST) and laboratory spectroscopic data. Finally, the laboratory spectra are compared to observational spectra of a variety of low- and high-mass young stellar objects as well as prestellar cores observed with the Infrared Space Observatory, theSpitzerSpace Telescope, and JWST. A comparison between the formamide CH bend in laboratory data and the 7.24 μm band in the observations tentatively indicates that, if formamide ice is contributing significantly to the observed absorption, it is more likely in a polar matrix. Upper limits ranging from 0.35-5.1% with respect to H2O were calculated via scaling the formamide:H2O laboratory spectrum to the observations. These upper limits are in agreement with gas-phase formamide abundances and take into account the effect of a H2O matrix on formamide’s band strengths.
Seidel spectra of some variants of corona operations
Authors: Cheng Mei-Jiao , Cui Shu-Yu , Tian Gui-Xian
Published: July 2023

The Seidel spectrum of a graph is defined as the multiset of all eigenvalues of its Seidel matrix. Recently, there has been a renewed interest in studying Seidel spectrum of graphs and some achievements have been made in this regard. In this paper, we determine the Seidel spectra of some variants of corona operations, such as edge corona, subdivision-vertex corona, subdivision-vertex neighbourhood corona of two graphs and so on. The corresponding Seidel eigenvectors are also described completely. Applying the obtained results, we give some sufficient and necessary conditions for edge corona, subdivision-vertex corona and subdivision-vertex neighbourhood corona of two graphs to be Seidel integral.
Correction of Sagittal Deformity with Bone Resection and Soft Tissue Releases
Authors: Stephens Joseph D. , Lombardi Adolph V.
Published: July 2023

Fixed flexion deformities (FFDs) present several unique challenges in total knee arthroplasty (TKA) and require careful consideration to achieve optimal outcomes. FFD alters normal knee biomechanics and increases energy expenditure. They may be attributed to both bony deformities and fibrosed soft tissues, which must be addressed in stepwise fashion at the time of surgery. A literature review was conducted utilizing keywords “fixed flexion deformity TKA.” This review article aims to discuss the anatomy and pathology, preoperative evaluation, classification system, surgical techniques for addressing deformity, implant selection considerations, postoperative protocols, clinical outcomes, and potential complications associated with correcting FFD. By comprehensively addressing these aspects, surgeons can optimize surgical planning and improve outcomes in patients with FFD undergoing TKA.
Agreement between azithromycin and erythromycin to determine inducible clindamycin-resistant phenotypes in Staphylococcus aureus isolates
Authors: Goyal Nisha , Singh Narendra Pal
Published: July 2023

Objectives:

To evaluate agreement in the detection of inducible clindamycin resistance by test method using azithromycin disk with reference method using erythromycin disk and to determine prevalence of inducible clindamycin-resistant phenotypes among Staphylococcus aureus isolates.

Materials and Methods:

A total of 133 non duplicate isolates of S. aureus from clinical samples were included in this prospective study. Agreement between erythromycin (reference method) and azithromycin (test method) disks for detection of inducible clindamycin resistance in S. aureus isolates was assessed.

Statistical Analysis:

Chi-square test was used for analyzing categorical variables (p < 0.05 was considered significant).

Results:

The prevalence of inducible clindamycin resistance (iMLSB) was 15.8%. A 100% agreement was recorded between reference and test methods for detecting inducible clindamycin-resistant phenotypes. For the determination of constitutive resistant phenotypes (cMLSB) among S. aureus isolates, the test method demonstrated an agreement of 94.1%.

Conclusions:

The present study demonstrated an agreement in the identification of inducible clindamycin-resistant phenotypes among S. aureus isolates by both erythromycin and azithromycin disks.
Levitation and position of T47D cells on a magnetic microsystem fabricated by ink jet printing
Authors: Nguyen Huy Tiep , Pham Van Nhat , Le Viet Cuong
Published: July 2023

We present the levitation and residing at particular places of human breast cancer (T47D) cells on a magnetic microsystem quickly fabricated by printing. The microsystem consists of arrays of soft magnetic elements and is put adjacent to a bulk magnet. Under a magnetic field generated by the magnet, elements are magnetized, obtaining a significant magnetic field strength and a high magnetic field gradient in the micro-space above them. The field applies a magnetic force on the cells as they are dropped to the surfaces of the elements. As a result, levitation and a stable position for each cell are observed. The levitation and position of a cell can be predicted by a theory that takes into account the magnetic, buoyant, and gravitational forces on the cells. Our theoretical and experimental results agree well with one another, and the microsystem is capable of efficient cell manipulation.
Optimization tool for operating isolated diesel-photovoltaic-battery hybrid power systems using day-ahead power forecasts
Authors: Pinho Almeida Marcelo , Arrifano Manito Alex Renan , Figueiredo Pinto Filho Gilberto , Zilles Roberto
Published: July 2023

This paper presents a computational tool based on a genetic algorithm and artificial neural network for optimizing the operation of isolated diesel-photovoltaic-battery hybrid power systems using day-ahead power forecasts obtained with quantile random forests. The optimization tool was conceived to be flexible, i.e., it can be used to operate isolated power systems with multiple configurations of diesel generator sets (DGS), to work with a reduced number of input data, and to be as simple as possible to be used. The optimization relies on combining valley-filling and peak-shaving strategies using battery energy storage systems while considering the combined forecast of demand and photovoltaic (PV) generation. The tool also simulates the behavior of the DGS to define the optimum arrangement of diesel generators considering the variability of both demand and PV generation. The output consists of hourly values of energy storage power dispatch, DGS arrangement, and, if necessary, load shedding and/or PV curtailment. The algorithm that implements the optimization tool, which is currently in the phase of field-test in the isolated diesel-photovoltaic-battery hybrid power system of Fernando de Noronha, Brazil, demonstrated a good performance in computer simulations validated with real measured data.
High performance 3-methyl-1-butanol gas sensor based on olfactory receptor derived peptide on pyramidal-structure substrates
Authors: Liu Shuaiyan , Lan Kuibo , Wang Zhi , Long Lixia , Wei Junqing , Chen Ruibing , Qin Guoxuan
Published: July 2023

Detection of bacterial contamination in food is a critical issue for ensuring public health and safety. In response, we present a high-performing olfactory receptor-derived peptide (ORP) sensor for the detection of 3-methyl-1-butanol, a by-product produced by common meat-borne bacteria. Our approach involved the covalent attachment of ORPs to carbon nanotubes (CNTs) using a combination of pyramidal silicon substrate modification, thioester modification of CNTs, and chemical ligation of n-terminus cysteine-modified ORPs. The resulting sensor showed remarkable sensitivity with a detection limit of 0.0001 ppt—three orders of magnitude lower than previous reports. Moreover, our results demonstrate the sensor's selectivity and stability, making it a promising tool for a variety of applications, including food safety, medical detection, and environmental protection.
Measuring the photonic topological charge of power-exponent-phase vortex beam via cross phase
Authors: Liu Xuejuan , Wang Meidi , Guo Lei , Cheng Shubo , Tao Shaohua
Published: July 2023

We propose a method for measuring the photonic topological charge of the power-exponent-phase vortex (PEPV) beam with the cross phase. Based on the superimposition of the power-exponent phase and the cross phase, we analyzed the axial diffraction properties of the modulated PEPV beam with different parameters by using the scalar diffraction theory. The simulations demonstrated that dark regions are embedded in the intensity profile of the modulated PEPV beam, and the number of the dark regions is just equal to the photonic topological charge carried by the PEPV beam. Moreover, the sign of the photonic topological charge can be distinguished by the alignment direction of the modulated PEPV light field. The experimental results are consistent with the theoretical ones. The method is promising in the fields of beam shaping and optical trapping.
Comparison of different Gaussian quadrature rules for lattice Boltzmann simulations of noncontinuum Couette flows: From the slip to free molecular flow regimes
Authors: Shi Yong
Published: July 2023

The lattice Boltzmann (LB) method can be formulated directly from the Boltzmann equation with the Bhatnagar–Gross–Krook assumption. This kinetic origin stimulates wide interest in applying it to simulate flow problems beyond the continuum limit. In this article, such a thought is examined by simulating Couette flows from the slip to free molecular flow regimes using the LB models equipped with different discrete velocity spaces, derived from the half-range Gauss Hermite (HGH), Gauss Legendre (GL), Gauss Kronrod (GK), and Gauss Chebyshev first and second quadrature rules. It is found that the conventional HGH-based LB models well describe noncontinuum Couette flows in the slip and weak transition flow regimes. Nonetheless, they suffer from significant errors with the further increasing Knudsen number, even if a large number of discrete velocities have been employed. Their results contrast with those by the LB models derived from the other Gaussian quadrature rules, which have far better accuracy at large Knudsen numbers. In particular, the GL- and GK-based LB models well capture the velocity fields of Couette flows in the strong transition and free molecular flow regimes. These numerical simulations in this article highlight the importance of velocity discretization for the LB simulations at different Knudsen numbers. They reveal that the LB models based on the Gauss Hermite (GH) quadrature rule are not always the best choice for simulating low-speed bounded flows at moderate and large Knudsen numbers; under strong noncontinuum conditions, those non-GH-based LB models proposed in this article have yielded more accurate results.
2H NMR studies on the dynamics of supercooled water in a metal–organic framework
Authors: Schiller Verena , Knippen Katharina , Loidl Alois , Lunkenheimer Peter , Volkmer Dirk , Vogel Michael
Published: July 2023

We use 2H nuclear magnetic resonance (NMR) to study water (D2O) reorientation and diffusion in the metal–organic framework MFU-4l, which features a regular three-dimensional network of nearly spherical pores with diameters of 1.2 and 1.9 nm. We observe that the rotational correlation times follow Vogel–Fulcher–Tammann and Arrhenius (Ea = 0.48 eV) relations above ∼225 K and below ∼170 K, respectively, whereas the temperature dependence continuously evolves from one to the other behavior in the broad crossover zone in between. In the common temperature range, the present NMR results are fully consistent with previous broadband dielectric spectroscopy (BDS) data on water (H2O) in a very similar framework. Several of our observations, e.g., rotational–translational coupling, indicate that a bulk-like structural (α) relaxation is observed above the crossover region. When cooling through the crossover zone, a quasi-isotropic reorientation mechanism is retained, while 2H spin-lattice relaxation evolves from exponential to nonexponential, implying that the water dynamics probed at low temperatures does no longer fully restore ergodicity on the time scale of this experiment. We discuss that the latter effect may result from bulk-like and/or confinement-imposed spatially heterogeneous water properties. Comparison with previous NMR and BDS results for water in other confinements reveals that, for confinement sizes around 2 nm, water reorientation depends more on the pore diameter than on the pore chemistry, while water diffusion is strongly affected by the connectivity and topology of the pores.
Investigation of transient sheet/cloud cavitating flow dynamics from multiscale perspective
Authors: Tian Beichen , Huang Biao , Li Linmin
Published: July 2023

Sheet/cloud cavitation usually leads to a wide range of length scales in both turbulence and phase distribution from microbubbles to cavity advection. In the present work, the Eulerian–Lagrangian multiscale cavitation model with two-way coupling is utilized to simulate the cavitating flow around a (National Advisory Committee for Aeronautics) NACA66 hydrofoil at an incidence angle of 8° and a cavitation number of σ = 1.4. The model can simultaneously capture the large-scale cavities and the microscale bubbles. The cavitating flow features are in good agreement with the experimental observations containing not only the periodical formation, growth, detachment, and advection of large-scale cavities, but also thousands of microbubbles around the large-scale cavities. The results show that the overall evolution frequency in the flow is about 45 Hz. Meanwhile, the dynamic mode decomposition method is utilized to identify the large-scale coherent spatial and temporal features of the sheet/cloud cavitating flow, which indicates that complex vortices in various scales dominate the evolution of cavities in the corresponding scale, and the evolution frequency of large-scale vapor structure decreases with increasing the length scale of cavities. Under the effect of turbulence, the large-scale cavities break into microbubbles, causing the size and number of discrete bubbles to increase rapidly in the re-entrant jet and cloud shedding regions. Additionally, the bubble-size spectrum of the time-averaged distribution of a period in sheet/cloud cavitating flow has two size regimes. For larger bubbles, the bubble density is proportional to the bubble radius to the power of −10/3. The bubble size spectrum of smaller microbubbles exhibits a −4/3 power-law scaling.
Multigenerational adversity impacts on human gut microbiome composition and socioemotional functioning in early childhood
Authors: Querdasi Francesca R. , Enders Craig , Karnani Neerja , Broekman Birit , Yap Seng Chong , Gluckman Peter D. , Mary Daniel Lourdes , Yap Fabian , Eriksson Johan G. , Cai Shirong , Chong Mary Foong-Fong , Toh Jia Ying , Godfrey Keith , Meaney Michael J. , Callaghan Bridget L.
Published: July 2023

Adversity exposures in the prenatal and postnatal period are associated with an increased risk for psychopathology, which can be perpetuated across generations. Nonhuman animal research highlights the gut microbiome as a putative biological mechanism underlying such generational risks. In a sample of 450 mother–child dyads living in Singapore, we examined associations between three distinct adversity exposures experienced across two generations—maternal childhood maltreatment, maternal prenatal anxiety, and second-generation children’s exposure to stressful life events—and the gut microbiome composition of second-generation children at 2 y of age. We found distinct differences in gut microbiome profiles linked to each adversity exposure, as well as some nonaffected microbiome features (e.g., beta diversity). Remarkably, some of the microbial taxa associated with concurrent and prospective child socioemotional functioning shared overlapping putative functions with those affected by adversity, suggesting that the intergenerational transmission of adversity may have a lasting impact on children’s mental health via alterations to gut microbiome functions. Our findings open up a new avenue of research into the underlying mechanisms of intergenerational transmission of mental health risks and the potential of the gut microbiome as a target for intervention.
Regulatory sites in the Mon1–Ccz1 complex control Rab5 to Rab7 transition and endosome maturation
Authors: Borchers Ann-Christin , Janz Maren , Schäfer Jan-Hannes , Moeller Arne , Kümmel Daniel , Paululat Achim , Ungermann Christian , Langemeyer Lars
Published: July 2023

Maturation from early to late endosomes depends on the exchange of their marker proteins Rab5 to Rab7. This requires Rab7 activation by its specific guanine nucleotide exchange factor (GEF) Mon1–Ccz1. Efficient GEF activity of this complex on membranes depends on Rab5, thus driving Rab–GTPase exchange on endosomes. However, molecular details on the role of Rab5 in Mon1–Ccz1 activation are unclear. Here, we identify key features in Mon1 involved in GEF regulation. We show that the intrinsically disordered N-terminal domain of Mon1 autoinhibits Rab5-dependent GEF activity on membranes. Consequently, Mon1 truncations result in higher GEF activity in vitro and alterations in early endosomal structures in
Drosophila
nephrocytes. A shift from Rab5 to more Rab7-positive structures in yeast suggests faster endosomal maturation. Using modeling, we further identify a conserved Rab5-binding site in Mon1. Mutations impairing Rab5 interaction result in poor GEF activity on membranes and growth defects in vivo. Our analysis provides a framework to understand the mechanism of Ras-related in brain (Rab) conversion and organelle maturation along the endomembrane system.
Changing protein–DNA interactions promote ORC binding-site exchange during replication origin licensing
Authors: Zhang Annie , Friedman Larry J. , Gelles Jeff , Bell Stephen P.
Published: July 2023

During origin licensing, the eukaryotic replicative helicase Mcm2-7 forms head-to-head double hexamers to prime origins for bidirectional replication. Recent single-molecule and structural studies revealed that one molecule of the helicase loader ORC (origin recognition complex) can sequentially load two Mcm2-7 hexamers to ensure proper head-to-head helicase alignment. To perform this task, ORC must release from its initial high-affinity DNA-binding site and “flip” to bind a weaker, inverted DNA site. However, the mechanism of this binding-site switch remains unclear. In this study, we used single-molecule Förster resonance energy transfer to study the changing interactions between DNA and ORC or Mcm2-7. We found that the loss of DNA bending that occurs during DNA deposition into the Mcm2-7 central channel increases the rate of ORC dissociation from DNA. Further studies revealed temporally controlled DNA sliding of helicase-loading intermediates and that the first sliding complex includes ORC, Mcm2-7, and Cdt1. We demonstrate that sequential events of DNA unbending, Cdc6 release, and sliding lead to a stepwise decrease in ORC stability on DNA, facilitating ORC dissociation from its strong binding site during site switching. In addition, the controlled sliding we observed provides insight into how ORC accesses secondary DNA-binding sites at different locations relative to the initial binding site. Our study highlights the importance of dynamic protein–DNA interactions in the loading of two oppositely oriented Mcm2-7 helicases to ensure bidirectional DNA replication.
The role ofPlasmodiumV-ATPase in vacuolar physiology and antimalarial drug uptake
Authors: Alder Arne , Sanchez Cecilia P. , Russell Matthew R. G. , Collinson Lucy M. , Lanzer Michael , Blackman Michael J. , Gilberger Tim-Wolf , Matz Joachim M.
Published: July 2023

To ensure their survival in the human bloodstream, malaria parasites degrade up to 80% of the host erythrocyte hemoglobin in an acidified digestive vacuole. Here, we combine conditional reverse genetics and quantitative imaging approaches to demonstrate that the human malaria pathogenPlasmodium falciparumemploys a heteromultimeric V-ATPase complex to acidify the digestive vacuole matrix, which is essential for intravacuolar hemoglobin release, heme detoxification, and parasite survival. We reveal an additional function of the membrane-embedded V-ATPase subunits in regulating morphogenesis of the digestive vacuole independent of proton translocation. We further show that intravacuolar accumulation of antimalarial chemotherapeutics is surprisingly resilient to severe deacidification of the vacuole and that modulation of V-ATPase activity does not affect parasite sensitivity toward these drugs.
Investigation on microstructure and tensile shear properties of 9Cr oxide dispersion strengthened steel resistance spot welded joint
Authors: Jia Xin , Wei Shitong , Lu Shanping
Published: July 2023

Resistance spot welding is employed to join the 9Cr oxide dispersion strengthened steel and the effects of different welding parameters are studied. Within the ranges of parameters used in this experiment, the failure load and energy increased from 4.3 kN, 1.0 J to 6.8 kN, 7.5 J as the welding current increased, while as the electrode force increased, the failure load and energy first decreased from 6.8 kN, 3.8 J to nearly 4 kN, 1.2 J, then remained stable. As the welding current exceeded 12.8 kA, the failure mode changed from pull out failure along the fusion line to the pull out failure along the fusion line partially and base metal partially. The welding current and electrode force strongly affect the mechanical properties and fracture mode of the joint.
Landscape of mast cell populations across organs in mice and humans
Authors: Tauber Marie , Basso Lilian , Martin Jeremy , Bostan Luciana , Pinto Marlene Magalhaes , Thierry Guilhem R. , Houmadi Raïssa , Serhan Nadine , Loste Alexia , Blériot Camille , Kamphuis Jasper B.J. , Grujic Mirjana , Kjellén Lena , Pejler Gunnar , Paul Carle , Dong Xinzhong , Galli Stephen J. , Reber Laurent L. , Ginhoux Florent , Bajenoff Marc , Gentek Rebecca , Gaudenzio Nicolas
Published: July 2023

Mast cells (MCs) are tissue-resident immune cells that exhibit homeostatic and neuron-associated functions. Here, we combined whole-tissue imaging and single-cell RNA sequencing datasets to generate a pan-organ analysis of MCs in mice and humans at steady state. In mice, we identify two mutually exclusive MC populations, MrgprB2+ connective tissue–type MCs and MrgprB2neg mucosal-type MCs, with specific transcriptomic core signatures. While MrgprB2+ MCs develop in utero independently of the bone marrow, MrgprB2neg MCs develop after birth and are renewed by bone marrow progenitors. In humans, we unbiasedly identify six MC clusters/states (MC1–6) distributed across 12 organs with different transcriptomic core signatures. MC1 are preferentially enriched in the skin and lungs, MC2, MC3, and MC4 in the skin and bladder, MC5 in the lymph node and vasculature, and MC6 in the trachea and lungs. This comprehensive analysis offers valuable insights into the natural diversity of MC subtypes in both mice and humans.
Monolithic integrated GaN-based 120 GHz frequency doubler on sapphire
Authors: Liang Zhiwen , Liu Honghui , Meng Jin , Li Yuhang , Wang Fengge , Xu Yanyan , Yang Xien , Liang Yisheng , Li Xin , Lin Lizhang , Wu Zhisheng , Liu Yang , Zhang Dehai , Zhang Baijun
Published: July 2023

In this work, a novel monolithic integrated frequency doubler in D-band was designed and fabricated on sapphire substrate. A 120 GHz solid-state source gallium nitride (GaN) planar Schottky barrier diode (SBD) chain integrating with microstrip circuitry was achieved and analyzed. The continuous mode output power of the prototype device reaches 35.6 mW at 120 GHz with an efficiency of 8.9%. The characteristics of GaN SBDs and monolithic integrated heat dissipation are discussed and analyzed. Our results announce the success of exploring a novel avenue toward frequency multipliers in GaN materials solid-state sources, which greatly simplifies the assembly, and improves assembly accuracy and the scale of integration possible for terahertz applications.
Spin filtration in generalized Sierpinski triangles in presence of Rashba spin–orbit interaction
Authors: Majhi Joydeep , Maiti Santanu K
Published: July 2023

In this work, we theoretically investigate the phenomenon of spin polarization in generalized Sierpinski gasket (SPG) triangles (

Δ
N
N
N

,

Δ
F
N
N

,

Δ
F
F
N

,

Δ
F
F
F

) in the presence of Rashba spin–orbit interaction (RSOI) within a tight-binding framework. The geometrical construction is addressed for all four types of generalized SPG triangles using an iterative function system that begins with a fixed triangle of any arbitrary side length. The geometry of various types of fractal networks has a major impact on the degeneracy of the energy spectrum. It is shown that only the two-terminal setup in the presence of RSOI is incapable of breaking the spin degeneracy, which necessitates the use of a three-terminal setup to break the time-reversal symmetry. The effect of flip map induced anisotropic hopping integrals on three-terminal spin-resolved transmission probabilities is studied. In several cases, we find almost

100
%

spin polarization in our considered lattices. We also analyze how spin polarization varies with RSOI strength and fractal generations. Our results indicate that fractal lattices might be suitable functional elements for designing future spin-based electronic devices.
Exchange couplings and edge states in two-dimensional topological insulators
Authors: Lee Teresa , Jeon Gun Sang
Published: July 2023

We consider two-dimensional honeycomb-lattice topological insulators of electrons which are exposed to exchange couplings at the edges, paying particular attention to the energy dispersions of edge states. The energy band structure of edge states is found to depend strongly on the direction of exchange couplings. Energy band splitting occurs for the exchange couplings perpendicular to the plane of topological insulators. In contrast, the parallel exchange couplings turn out to generate a finite energy gap in the edge-state bands for zigzag edges while armchair nanoribbons does not show such energy gaps. We also discuss the dependence of energy band structures of edge states on the magnetic structure of exchange couplings as well as the disorder effects on the edge-state density of states.
Spin–orbit coupling and magnetism in
Sr2CrO4
Authors: Mohapatra Shubhajyoti , Kumar Singh Dheeraj , Singh Avinash
Published: July 2023

With one electron in the degenerate

y
z
,
x
z

orbital sector, the

S

r
2

C
r

O
4

compound exhibits active orbital degree of freedom, resulting in strongly enhanced orbital and spin-orbital correlations due to Coulomb interaction induced renormalization of the otherwise weak bare spin–orbit coupling (SOC) in this 3d transition metal compound. Finite temperature orbital fluctuations strongly reduce spin-orbital correlations, effective SOC strength, and magnon excitation energy. Orbital and magnetic transition temperatures estimated from the calculated orbiton and (renormalized) magnon energies are in good agreement with the experimental values obtained from susceptibility and resistivity anomalies in recent high-pressure studies.
Nonlocal dynamics of secondary electrons in capacitively coupled radio frequency discharges
Authors: Noesges K , Klich M , Derzsi A , Horváth B , Schulze J , Brinkmann R P , Mussenbrock T , Wilczek S
Published: July 2023

In capacitively coupled radio frequency discharges, the interaction of the plasma and the surface boundaries is linked to a variety of highly relevant phenomena for technological processes. One possible plasma-surface interaction is the generation of secondary electrons (SEs), which significantly influence the discharge when accelerated in the sheath electric field. However, SEs, in particular electron-induced SEs (δ-electrons), are frequently neglected in theory and simulations. Due to the relatively high threshold energy for the effective generation of δ-electrons at surfaces, their dynamics are closely connected and entangled with the dynamics of the ion-induced SEs (γ-electrons). Thus, a fundamental understanding of the electron dynamics has to be achieved on a nanosecond timescale, and the effects of the different electron groups have to be segregated. This work utilizes

1
d
3
v

particle-in-cell/Monte Carlo collisions simulations of a symmetric discharge in the low-pressure regime (p = 1 Pa) with the inclusion of realistic electron-surface interactions for silicon dioxide. A diagnostic framework is introduced that segregates the electrons into three groups (‘bulk-electrons’, ‘γ-electrons’, and ‘δ-electrons’) in order to analyze and discuss their dynamics. A variation of the electrode gap size

L

g
a
p

is then presented as a control tool to alter the dynamics of the discharge significantly. It is demonstrated that this control results in two different regimes of low and high plasma density, respectively. The fundamental electron dynamics of both regimes are explained, which requires a complete analysis starting at global parameters (e.g. densities) down to single electron trajectories.
Carbon nanotube field effect transistors: an overview of device structure, modeling, fabrication and applications
Authors: Zahoor Furqan , Hanif Mehwish , Isyaku Bature Usman , Bodapati Srinivasu , Chattopadhyay Anupam , Azmadi Hussin Fawnizu , Abbas Haider , Merchant Farhad , Bashir Faisal
Published: July 2023

The research interest in the field of carbon nanotube field effect transistors (CNTFETs) in the post Moore era has witnessed a rapid growth primarily due to the fact that the conventional silicon based complementary metal oxide semiconductor (CMOS) devices are approaching its fundamental scaling limits. This has led to significant interest among the researchers to examine novel device technologies utilizing different materials to sustain the scaling limits of the modern day integrated circuits. Among various material alternatives, carbon nanotubes (CNTs) have been extensively investigated owing to their desirable properties such as minimal short channel effects, high mobility, and high normalized drive currents. CNTs form the most important component of CNTFETs, which are being viewed as the most feasible alternatives for the replacement of silicon transistors. In this manuscript, detailed description of the recent advances of state of the art in the field of CNTFETs with emphasis on the most broadly impactful applications for which they are being employed is presented. The future prospects of CNTFETs while considering aggressively scaled transistor technologies are also briefly discussed.