bluuebunny/crossref_metadata_2025 huggingface dataset:
A facile cucurbit[8]uril-based porous assembly: utilization in the adsorption of drugs and their controlled release
Authors: Feng Huaming , Luo Yang , Liu Ming , Chen Qing , Tao Zhu , Xiao Xin
Published: November 2021

Cucurbit[n]urils (Q[n]s) are essential members of the supramolecular organic framework family owing to their distinct structure.
I2/NaH2PO2-mediated deoxyamination of cyclic ethers for the synthesis of N-aryl-substituted azacycles
Authors: Lin Ying , Li Dongyang , Zhang Jingjing , Tang Zhi , Liu Long , Huang Tianzeng , Li Chunya , Chen Tieqiao
Published: November 2021

We have developed a protocol for efficient synthesis of N-aryl-substituted azacycles from aryl amines and cyclic ethers using I2/NaH2PO2 as the mediator.
Synthesis, proteolytic stability, and in vitro evaluation of DOTA conjugated p160 peptide based radioconjugates: [177Lu]Lu–DOTA–p160
Authors: Kaur Jasleen , Arroub Karim , Drzezga Alexander , Schomäcker Klaus , Mathur Sanjay
Published: November 2021

Synthesis, spectroscopic characterization, and in vitro biological evaluation of Lu-177 radiolabeled DOTA conjugated p160 peptide derivatives: potential candidates for breast tumor imaging and therapy.
The dehydration of N-acetylglucosamine (GlcNAc) to enantiopure dihydroxyethyl acetamidofuran (Di-HAF)
Authors: van der Loo Cornelis H. M. , Borst Mark L. G. , Pouwer Kees , Minnaard Adriaan J.
Published: November 2021

A scalable synthesis of enantiopure dihydroxyethyl acetamidofuran (Di-HAF) from N-acetylglucosamine (GlcNAc) and valuable insights into the mechanism of the subsequent acid catalysed conjugated dehydration to 3-acetamido-5-acetylfuran (3A5AF).
Solvent-dependent textural properties of defective UiO-66 after acidic and basic treatment
Authors: Cartagenova Daniele , Peixoto Esteves Fabio A. , Fischer Nathan T. , van Bokhoven Jeroen A. , Ranocchiari Marco
Published: November 2021

We report the effect of inorganic and organic acids and bases, in combination with different solvents, on the crystallinity and porosity of defective UiO-66 MOFs.
Switchable photon and phonon emission properties of an atomically precise Ag14core-based two-dimensional silver cluster-assembled material
Authors: Das Anish Kumar , Biswas Sourav , Thomas Anjali , Paul Souradip , Nair Akhil S. , Pathak Biswarup , Singh M. Suheshkumar , Mandal Sukhendu
Published: November 2021

Changes in structural architectureviainterlayer C–H⋯F interactions triggered by solvent molecules influence the dual (photon and phonon) emission mechanism of a two-dimensional cluster-assembled material, [Ag14(StBu)10(CF3COO)4(4,4′-azopyridine)2].
Molecular rotor based on an oxidized resorcinarene
Authors: Payne Daniel T. , Labuta Jan , Futera Zdeněk , Březina Václav , Hanyková Lenka , Chahal Mandeep K. , Hill Jonathan P.
Published: November 2021

Rate of rotation of substituents in a molecular single stator-double rotor based on an oxidized resorcinarene with unsaturated hemiquinonoid groups at its meso positions (i.e., a fuchsonarene) has been controlled according to solvent polarity and acidity.
Rhodamine B oxidation promoted by P450-bioinspired Jacobsen catalysts/cellulose systems
Authors: Bolzon Lucas Bomfim , Bindeiro Anna Karolina dos Santos , de Oliveira Souza Ana Luiza Marques , Zanatta Lucas Dimarô , de Paula Rodrigo , Cerqueira Bruna Costa , dos Santos Joicy Santamalvina
Published: November 2021

P450-bioinspired Jacobsen/Cell(NEt2) catalysts have been applied in RhB dye oxidation, which is used illegally in food industries of some countries.
Salt screening analysis for reverse electrodialysis
Authors: Emdadi Arash , Hestekin Jamie , Greenlee Lauren F.
Published: November 2021

Gray: salts with OCVth< NaCl; red: salts with OCVth> NaCl and high hazard potential; yellow: salts with OCVth> NaCl, low hazard potential, expensive; green: promising salts in terms of OCVth, hazard potential and cost.
Phase-structure-dependent Na ion transport in yttrium-iodide sodium superionic conductor Na3YI6
Authors: Huang He , Wu Hong-Hui , Chi Cheng , Yang Yuewang , Zheng Jiongzhi , Huang Baoling , Wang Shouguo
Published: November 2021

The phase-structure dependent ion transport networks comprised of Oct–Tet and Oct–Oct pathways in Na3YI6 broaden the diffusion channels and provide rational guidance for the design of halide-based Na superionic conductors.
Benzoxazole-polymer@CCTO hybrid nanoparticles prepared via RAFT polymerization: toward poly(p-phenylene benzobisoxazole) nanocomposites with enhanced high-temperature dielectric properties
Authors: Jiang Junhao , Li Jinpeng , Qian Jun , Liu Xiaoyun , Zuo Peiyuan , Yuan You , Zhuang Qixin
Published: November 2021

The benzoxazole polymer is used as a modifier to adjust the interfacial electric field behavior between ceramic fillers and polymer matrices.
Novel superwetting nanofibrous skins for removing stubborn soluble oil in emulsified wastewater
Authors: Li Xiangyu , Gui Qilin , Wei Yen , Feng Lin
Published: November 2021

A biomimetic superwetting nanofibrous membrane is designed to eliminate both main insoluble oils and trace soluble oils during wastewater treatment.
Polyelectrolyte-derived adhesive, super-stretchable hydrogel for a stable, wireless wearable sensor
Authors: Heo Sohyeon , Seo Hyunsu , Song Changsik , Shin Seunghan , Kwon Kiok
Published: November 2021

The simultaneous integration of diverse performance attributes, such as self-adhesive capability, stretchability, mechanical stability, and high ionic conductivity, is one of the key issues in the research of wearable electronic devices.
Cation exchange on colloidal copper selenide nanosheets: a route to two-dimensional metal selenide nanomaterials
Authors: Shamraienko Volodymyr , Spittel Daniel , Hübner René , Samadi Khoshkhoo Mahdi , Weiß Nelli , Georgi Maximilian , Borchert Konstantin B. L. , Schwarz Dana , Lesnyak Vladimir , Eychmüller Alexander
Published: November 2021

Up to 5 μm largeca.5 nm thick PbSe, HgSe, SnCuSe, ZnCuSe, and Cu–Zn–Sn–Se nanosheets (NSs) were synthesizedviacation exchange starting from CuSe NSs, offering a universal platform for the synthesis of other metal selenide 2D nanomaterials.
Ferroptosis-related gene signature correlates with the tumor immune features and predicts the prognosis of glioma patients
Authors: Hu Yan , Tu Zewei , Lei Kunjian , Huang Kai , Zhu Xingen
Published: November 2021

Background: Glioma is a malignant intracranial tumor and the most fatal cancer. The role of ferroptosis in the clinical progression of gliomas is unclear.

Method: Univariate and least absolute shrinkage and selection operator (Lasso) Cox regression methods were used to develop a ferroptosis-related signature (FRSig) using a cohort of glioma patients from the Chinese Glioma Genome Atlas (CGGA), and was validated using an independent cohort of glioma patients from The Cancer Genome Atlas (TCGA). A single-sample gene set enrichment analysis (ssGSEA) was used to calculate levels of the immune infiltration. Multivariate Cox regression was used to determine the independent prognostic role of clinicopathological factors and to establish a nomogram model for clinical application.

Results: We analyzed the correlations between the clinicopathological features and ferroptosis-related gene (FRG) expression and established an FRSig to calculate the risk score for individual glioma patients. Patients were stratified into two subgroups with distinct clinical outcomes. Immune cell infiltration in the glioma microenvironment and immune-related indexes were identified that significantly correlated with the FRSig, the tumor mutation burden (TMB), copy number alteration (CNA), and immune checkpoint expression was also significantly positively correlated with the FRSig score. Ultimately, an FRSig-based nomogram model was constructed using the independent prognostic factors age, World Health Organization (WHO) grade, and FRSig score.

Conclusion: We established the FRSig to assess the prognosis of glioma patients. The FRSig also represented the glioma microenvironment status. Our FRSig will contribute to improve patient management and individualized therapy by offering a molecular biomarker signature for precise treatment.
Gait‐D: Skeleton‐based gait feature decomposition for gait recognition
Authors: Gao Shuo , Yun Jing , Zhao Yumeng , Liu Limin
Published: November 2021

The general silhouette‐based gait recognition methods usually rely on binary human silhouette, which is easily affected by external factors, making it unsuitable for situations while wearing heavy clothes or carrying objects, etc. In this study, a new skeleton‐based gait recognition model is proposed. The model first extracts the spatial and temporal features of gait using the space and time relationship between body joints, and second, it eliminates redundant features by decomposing the feature map, to achieve a better recognition accuracy in the presence of external factors. Through abundant experiments on two common datasets, CASIA‐B and OUMVLP‐Pose, the proposed model has been proved to have higher recognition accuracy and remarkable robustness.
One‐pot preparation of small lipid‐indocyanine green nanoparticles to induced intracellular oxidative/thermal stress damage for effective colorectal cancer therapy
Authors: Bi Zhibin , Huang Lei , Han Ming , Ma Jun , Wang Peilong
Published: November 2021

In the current study, a one‐pot method to prepare small lipid‐indocyanine green (ICG) nanoparticles (L‐ICG NPs) is proposed for the treatment of colorectal cancer. The L‐ICG NPs showed size distribution at around 20 nm with high stability and biocompatibility. In addition, they can respond to light irradiations to exert oxidative/thermal stress damage, which showed effective anticancer benefits in vitro and in vivo using HT‐29 cells as the model.
A novel filtering algorithm for the resolver position signal based on recursive least squares and phase‐locked loop
Authors: Lian Chuanqiang , Xiao Fei , Liu Jilong , Gao Shan
Published: November 2021

This paper presents a novel filtering algorithm for the resolver position signal based on recursive least squares (RLS) and phase‐locked loop (PLL). The proposed RLS‐PLL‐based algorithm designs a harmonic iterative estimation and elimination mechanism, which can accurately estimate and eliminate the specified harmonic contained in the resolver online and obtain an ideal reconstructed position signal. The convergence analysis, parameter design and pseudo code of the proposed algorithm are all provided. The advantage of the presented method mainly lies in that it has excellent position signal filtering performance in the entire operating condition, including low speed, high speed, steady state, and dynamic. Experimental results demonstrate that compared to the results achieved with the conventional look‐up table (LUT) method and the advanced type‐III angle tracking observe (ATO), the proposed RLS‐PLL‐based algorithm has improved filtering performance. Under some typical operating conditions, the harmonic content of the position signal reconstructed by the new method is reduced by an order of magnitude.
Design and analysis of genetic algorithm and BP neural network based PID control for boost converter applied in renewable power generations
Authors: Wang Qingsong , Xi Haoyu , Deng Fujin , Cheng Ming , Buja Giuseppe
Published: November 2021

Recently, solar power generation systems are more and more popular and widely used in grid connected power generation, intelligent buildings, and power supply in remote areas. For photovoltaic panels, due to the influence of factors such as light intensity and ambient temperature, their output voltage and current become uns, and the output voltage of a single photovoltaic panel is considerably low. As a result, Boost circuits are needed for voltage boosting. PID controller is commonly used for Boost converter because it can effectively control the controlled object according to the characteristics of the controlled object. However, when the controlled object is complex and variable, the appropriate parameters are hardly to be selected by experience, and the fixed controller parameters may lead to unexpected performances under different working conditions. Here, a genetic algorithm combined with BP neural network PID control (GA‐BPPID) is proposed to improve both dynamic and anti‐interference performances of Boost circuit by introducing the global optimization ability of genetic algorithm and the adaptive adjustment characteristics of BP neural network. System modelling and detailed controller design procedures are provided. Finally, the theoretical analysis and controller design are validated by simulation results.
Unravelling the origin of extended radio emission in narrow-line Seyfert 1 galaxies with the JVLA
Authors: Järvelä E. , Dahale R. , Crepaldi L. , Berton M. , Congiu E. , Antonucci R.
Published: November 2021

Narrow-line Seyfert 1 galaxies (NLS1s) are believed to be active galactic nuclei (AGN) in the early stages of their evolution. Several dozen of them have been found to host relativistic jets, whilst the majority of NLS1s have not even been detected in radio, emphasising the heterogeneity of the class in this band. In this paper, our aim is to determine the predominant source of radio emission in a sample of 44 NLS1s, selected based on their extended kiloparsec-scale radio morphologies at 5.2 GHz. We accomplish this by analysing their spatially resolved radio spectral index maps, centred at 5.2 GHz, as the spectral index carries information about the production mechanisms of the emission. In addition, we utilise several diagnostics based on mid-infrared emission to estimate the star formation activity of their host galaxies. These data are complemented by archival data to draw a more complete picture of each source. We find an extraordinary diversity among our sample. Approximately equal fractions (∼10–12 sources) of our sources can be identified as AGN-dominated, composite, and host-dominated. Among the AGN-dominated sources are a few NLS1s with very extended jets, reaching distances of tens of kiloparsecs from the nucleus. One of these, J0814+5609, hosts the most extended jets found in an NLS1 so far. We also identify five NLS1s that could be classified as compact steep-spectrum sources. In addition, one source shows a possible kiloparsec-scale relic that reaches well outside the host galaxy as well as restarted nuclear activity, and one could belong to the sub-class of NLS1s that host relativistic jets that seem to be absorbed at lower radio frequencies (< 10 GHz). We further conclude that, due to the variety seen in NLS1s, simple proxies, such as the star formation diagnostics also employed in this paper and the radio loudness parameter, are not ideal tools for characterising NLS1s. We emphasise the necessity of examining NLS1s as individuals instead of making assumptions based on their classification. When these issues are properly taken into account, NLS1s offer an exceptional environment for studying the interplay between the host galaxy and several AGN-related phenomena, such as jets and outflows.
Narrow belt of debris around the Sco-Cen star HD 141011
Authors: Bonnefoy M. , Milli J. , Menard F. , Delorme P. , Chomez A. , Bonavita M. , Lagrange A.-M. , Vigan A. , Augereau J. C. , Beuzit J. L. , Biller B. , Boccaletti A. , Chauvin G. , Desidera S. , Faramaz V. , Galicher R. , Gratton R. , Hinkley S. , Lazzoni C. , Matthews E. , Mesa D. , Mordasini C. , Mouillet D. , Olofsson J. , Pinte C.
Published: November 2021

Context. We initiated a deep-imaging survey of Scorpius-Centaurus A-F stars in 2015. These stars are predicted to host warm inner and cold outer belts of debris reminiscent of the architecture of emblematic systems such as HR 8799.

Aims. We present resolved images of a ring of debris around the F5-type star HD 141011 that was observed as part of our survey. We aim to set constraints on the properties of the disk, compare them to those of other resolved debris disks in Sco-Cen, and detect companions.

Methods. We obtained high-contrast coronagraphic observations of HD 141011 in 2015, 2016, and 2019 with VLT/SPHERE. We removed the stellar halo using angular differential imaging. We searched for scattered light emission from a disk in the residuals and applied a forward-modeling approach to retrieve its morphological and photometric properties. We combined our radial velocity and imaging data to derive detection probabilities for companions co-planar with the disk orientation.

Results. We resolve a narrow ring of debris that extends up to ~1.1″ (~141 au) from the star in the IRDIS and IFS data obtained in 2016 and 2019. The disk is not detected in the 2015 data which are of poorer quality. The disks is best reproduced by models of a noneccentric ring centered on the star with an inclination of 69.1 ± 0.9°, a position angle of −24.6 ± 1.7°, and a semimajor axis of 127.5 ± 3.8 au. The combination of radial velocity and imaging data excludes brown-dwarf (M > 13.6MJup) companions coplanar with the disk from 0.1 to 0.9 au and from 20 au up to 500 au (90% probability).

Conclusions. HD 141011 adds to the growing list of debris disks that are resolved in Sco-Cen. It is one of the faintest disks that are resolved from the ground and has a radial extent and fractional width (~12.5%) reminiscent of Fomalhaut. Its moderate inclination and large semimajor axis make it a good target for the James Webb Space Telescope and should allow a deeper search for putative companions shaping the dust distribution.
The MURALES survey
Authors: Capetti A. , Balmaverde B. , Tadhunter C. , Marconi A. , Venturi G. , Chiaberge M. , Baldi R. D. , Baum S. , Gilli R. , Grandi P. , Meyer E. T. , Miley G. , O’Dea C. , Sparks W. , Torresi E. , Tremblay G.
Published: November 2021

We present observations obtained with the VLT/MUSE optical integral field spectrograph of the radio source 3C 277.3, located at a redshift of 0.085 and associated with the galaxy Coma A. An emission line region fully enshrouds the double-lobed radio source, which is ∼60 kpc × 90 kpc in size. Based on the emission line ratios, we identified five compact knots in which the gas ionization is powered by young stars located as far as ∼60 kpc from the host. The emission line filaments surrounding the radio emission are compatible with ionization from fast shocks (with a velocity of 350−500 km s−1), but a contribution from star formation occurring at the edges of the radio source is likely. Coma A might be a unique example in the local Universe in which the expanding outflow triggers star formation throughout the whole radio source.
Theoretical approaches for determining machining conditions affecting a machined surface topography in filleted end milling
Authors: Sekine Tsutomu
Published: November 2021

This study demonstrates theoretical approaches useful for practical determination of machining conditions affecting machined surface topography in filleted end milling. Tool orientation is investigated in particular. There are dominant processing parameters' optimizations from various perspectives, whereas a few comprehensive strategies have been proposed to determine machining conditions in filleted end milling. It is also practically scarce to discover the optimization strategy taking path interval determination as the theoretical fountainhead. In this study, theoretical approaches were described to determine machining conditions affecting machined surface topography in filleted end milling. After geometrical description was arranged to model multi-axis filleted end milling, multi-layer approach and the other computable parameters were proposed to obtain decent surface topography generated in filleted end milling. The analytical example focusing on tool orientation was provided with discussion. As a result, some characteristics of theoretical approaches were revealed with the visual evidences. Finally, optimal tool orientation will be arranged based on the findings.
The middle-income trap in Central and Eastern Europe in the 2010s: institutions and divergent growth models
Authors: Győrffy Dóra
Published: November 2021

The paper evaluates the convergence paths of Central and Eastern European member states of the EU during the 2010s, when the main task for these countries was avoiding the middle-income trap—when wages are not so low anymore to compete with less developed countries, while innovation is not developed enough yet to compete with developed countries. Using various statistical indicators, the paper shows that while most countries in the region have been on a convergence path during the decade under analysis, not all succeeded in avoiding the trap. While some countries successfully implemented policies to step on the path of productivity- and innovation-led growth (Czechia, Slovenia, Estonia, and Lithuania), in several other states, growth was supported mainly by low costs and loose monetary conditions including significant transfers from the EU. The comparative analysis of Estonia and Hungary illustrates the different growth models and shows how the institutional system plays a key role in exiting the trap.
Doctor–patient relationships are a perceived barrier to chiropractic use by non-Hispanic Black Americans
Authors: Wates Rebecca J. , Wilson Jon , Pfefer Mark T.
Published: November 2021

Despite decades of targeted effort, the disparity in access to and utilization of health care remains high in minority populations. Not excluded is the field of chiropractic, where there is an ongoing effort to increase both non-Hispanic black (NHB) practitioners and patients in the United States. In this study, we sought to identify which barriers prevent NHB access to chiropractic care. We utilized Qualtrics© (Qualtrics, Provo, UT) and MTurk© (Amazon Mechanical Turk, Inc.) to administer an online survey to 3814 U.S. respondents. Among non-Hispanic blacks, and compared with whites, participants were more likely to consider chiropractic care if the doctor shares their racial identity (37.6% vs. 17.1%) or if referred by a family member or friend (83.1% vs. 72.2%). NHB respondents were more likely to report barriers such as communication, transportation, or not being understood by their care provider compared with their white counterparts. Interestingly, there were no significant differences between NHB and white respondents on cost-related barriers (e.g., too expensive, insurance does not cover chiropractic). These findings highlight a need for increasing the number of practicing NHB chiropractors, through improved minority recruitment to chiropractic colleges. Further, chiropractor-driven community outreach may also begin to address the disparities in access to care for the non-Hispanic black population.
Reference fluids developed to replace crude oil emulsions in verification tests
Authors: Green Leigh Ann
Published: November 2021

Development of laboratory fluids that mimic crude oil may lead to safer, more efficient oil processing.
Generating XACT images with a single-shot X-ray pulse in nanoseconds
Authors: McConnon Aili
Published: November 2021

X-ray induced acoustic computed tomography can image the body at faster speeds and with smaller doses of radiation compared to traditional CT imaging
Understanding of neoclassical offset rotation based on DIII-D experiments
Authors: Yan X.-T. , Sun Y.-W. , Garofalo A. M. , Liu Y.-Q.
Published: November 2021

Neoclassical offset rotation induced by non-axisymmetric magnetic perturbations in tokamaks is investigated using NTVTOK model based on plasma profiles in one DIII-D discharge. The calculated counter-Ip (Ip indicates plasma current) ion root of neoclassical offset rotation is found to be consistent with DIII-D experimental observations. The modeling results predict that this DIII-D plasma regime is close to the marginal condition for the co-Ip electron root to exist. The importance of bounce–drift resonance is highlighted in the calculation, which affects the neoclassical offset rotation, especially the electron root. The ion root usually exists for various parameter regimes, while the electron root is only possible in low collisionality (e.g., high temperature and/or low density) regimes. The magnetic perturbation spectrum is found to influence the existence of electron roots when electrons are closer to resonant superbanana plateau regime than ions. By adjusting the plasma collisionality and tuning the spectrum of magnetic perturbations, it is possible to control the plasma rotation and hence to optimize the plasma confinement.
Study on avalanche breakdown and Poole–Frenkel emission in Al-rich AlGaN grown on single crystal AlN
Authors: Reddy Pramod , Khachariya Dolar , Mecouch Will , Breckenridge M. Hayden , Bagheri Pegah , Guan Yan , Kim Ji Hyun , Pavlidis Spyridon , Kirste Ronny , Mita Seiji , Kohn Erhard , Collazo Ramon , Sitar Zlatko
Published: November 2021

We demonstrate that theoretical breakdown fields can be realized in practically dislocation free Al-rich AlGaN p-n junctions grown on AlN single crystal substrates. Furthermore, we also demonstrate a leakage current density in AlGaN that is independent of the device area, indicating a bulk leakage phenomenon and not surface or mesa-edge related. Accordingly, we identified the Poole–Frenkel emission from two types of point-defect traps in AlGaN as the primary source of reverse leakage before breakdown. Mg-doped AlGaN exhibited leakage currents due to a shallow trap at ∼0.16 eV in contrast with leakage currents observed in Si-doped AlGaN due to a deep trap at ∼1.8 eV.
Effects of the bounded geometry on the ion-acoustic waves
Authors: Wei Lin , Wang Fang-Ping , Zhang Sheng , Zhang Heng , Duan Wen-Shan
Published: November 2021

We translate three-dimensional magnetohydrodynamic equations describing the bounded plasma into a one-dimensional case and obtain an equivalent damping force that resulted from both the bounded geometry and the viscosity of the plasma by averaging all the physical quantities on the cross section, which is perpendicular to the wave propagation direction. A damping solitary wave propagating in a viscous bounded plasma is also verified by the particle-in-cell simulation method. The results in the present paper may be useful in the study of charged beam and particle acceleration, etc. Moreover, we can devise an experiment to obtain the viscosity coefficient of the plasma by measuring the ratio of two amplitudes at two different points.
Production method of reference fluids intended for gravitational settlers' efficiency verification tests
Authors: Naccache João Pedro Aiex , Leite Ricardo T. , Castaño Eliana P. Marín , de Souza Mendes Paulo R. , Quintella Erick F.
Published: November 2021

Crude oil generally reaches the platform in a mixture of crude oil and water, among other components. These products flow through valves and pumps, where agitation leads to the occurrence of emulsions. Their presence is undesirable as they lead to an increase in transportation and oil processing costs. Moreover, water content is a factor employed on the benchmark of crude oil prices. Efficiency verification tests for oil processing plants equipment, such as gravity settlers, usually occur with the use of crude oil emulsions obtained in the field. However, such emulsions are fluids that may exhibit toxic, volatile, and flammable behaviors. In this research, we develop a general method for the synthesis of reference fluids intended for replacing crude oil emulsions in gravitational settlers' efficiency verification tests. This method comprises an extensive procedure for mimicking crude systems and their behavior on gravitational settlers. This is achieved by defining key parameters, characterizing some crude systems in relation to these properties and pursuing reference systems with similar characteristic values through an iterative process. A comprehensive theoretical analysis supporting the procedure is also presented. We have also developed two case studies in which materials, experimental protocols, and emulsification techniques that could be employed are described. Furthermore, the reference fluids obtained in these case studies are benchmarked in relation to their crude systems counterparts. In general, our reference fluid for A-crude systems presented valuable results.
Effects of wake confinement and buoyancy on three-dimensional flow transitions for a square cylinder near a moving wall
Authors: Tanweer Sartaj , Dewan Anupam , Sanghi Sanjeev
Published: November 2021

Three-dimensional flow transitions for a square cylinder placed near a moving wall are examined in the presence of buoyancy. Computations are performed for the gap ratio G/D = 0.3, 0.5, and 1.0 for −0.5 ≤ Ri ≤ 0.5 at Re = 150. The flow rate near the cylinder, interactions between the shear-layers near the cylinder and the wall, and the baroclinic production of vorticity play key roles in the onset of three-dimensionality. With a decrease in G/D, the onset of three-dimensionality occurs at a lower value of Re compared to an isolated square cylinder. Both positive (Ri > 0) and negative buoyancy (Ri < 0) assist the onset of three-dimensionality. Mode A, mode B, and mode C of different wavelengths are formed for various values of Ri and G/D. The streamwise baroclinic vorticity is in-phase with the streamwise total vorticity and strengthens three-dimensionality. For negative buoyancy, the flow rate near the cylinder decreases, which reduces the strength of three-dimensionality compared to positive buoyancy. Positive buoyancy enhances the tendency of subcritical transition, while the tendency of supercritical transition increases for negative buoyancy. A stable limit cycle for supercritical transitions and an unstable limit cycle for subcritical transitions are observed. The initiation of three-dimensional transition may occur in the far-wake region, where velocity-vorticity interactions play a significant role. With an increase in Ri, buoyancy enhances enstrophy production, dissipation, and diffusion in the near-wake region. The force coefficients are obtained for different values of Ri.
Novel two-dimensional beta-XTe (X = Ge, Sn, Pb) as promising room-temperature thermoelectrics
Authors: Ni Yuxiang , Zhang Dingbo , Liu Xin , Wang Hui , Chen Yuanzheng , Xia Yudong , Wang Hongyan
Published: November 2021

In this paper, we designed novel low-symmetry two-dimensional (2D) structures based on conventional XTe (X = Ge, Sn, Pb) thermoelectrics with large average atomic mass. The first-principles calculations combined with Boltzmann transport theory show that the beta-XTe exhibit good stability, high electron carrier mobility, and ultralow ΚL. The subsequent analyses show that the ultralow ΚL stems from the coexistence of resonant bonding, weak bonding, and lone-pair electrons in beta-XTe, which leads to large anharmonicities. On the other hand, the lowest energy conduction band of beta-GeTe and beta-SnTe show the convergence of the low-lying Ʃ band, which is the source of the high-power factor in the two systems. The calculated maximum ZT of beta-XTe (X = Ge, Sn, Pb) are 3.08, 1.60, and 0.57 at 300 K, respectively, which is significantly greater than that of the previously reported high-symmetry 2D alpha-XTe and the commercial thermoelectrics. We hope that this work can provide important guidance for the development of thermoelectric materials.
Flow dynamics of droplets expelled during sneezing
Authors: Bahl Prateek , de Silva Charitha , MacIntyre C. Raina , Bhattacharjee Shovon , Chughtai Abrar Ahmad , Doolan Con
Published: November 2021

Respiratory infections transmit through droplets and aerosols generated by the infected individual during respiratory emissions. It is essential to study the flow dynamics of these emissions to develop strategies for mitigating the risk of infection. In particular, the dynamics of droplets expelled during violent exhalations such as sneezing is crucial, but has received little attention to date. Here, for the first time, we present the results of droplet dynamics of 35 sneezes, obtained from four volunteers, using particle tracking velocimetry experiments. Our results reveal a mean droplet velocity of 2–5.4 m/s across the different subjects. These values are significantly lower than what is usually assumed in the studies simulating or replicating sneezes. Furthermore, the large variation in droplet speeds, flow direction, spread angle, and head movement is also quantified. These findings will enable the refinement of models and simulations of sneezes toward improving infection control guidelines.
Optically active selenium vacancies in BaGa4Se7 crystals
Authors: Holloway B. C. , Gustafson T. D. , Lenyk C. A. , Giles N. C. , Zawilski K. T. , Schunemann P. G. , Averett K. L. , Halliburton L. E.
Published: November 2021

Barium gallium selenide (BaGa4Se7) is a recently developed nonlinear optical material with a transmission window extending from 470 nm to 17 μm. A primary application of these crystals is the production of tunable mid-infrared laser beams via optical parametric oscillation. Unintentional point defects, such as selenium vacancies, cation vacancies (barium and/or gallium), and trace amounts of transition-metal ions, are present in BaGa4Se7 crystals and may adversely affect device performance. Electron paramagnetic resonance (EPR) and optical absorption are used to identify and characterize these defects. Five distinct EPR spectra, each representing an electron trapped at a selenium vacancy, are observed at low temperature (there are seven crystallographically inequivalent selenium sites in the crystal). One spectrum is stable at room temperature and is present before illumination. The other four are produced at lower temperatures with 532 nm laser light and are thermally unstable at room temperature. Each S = 1/2 singly ionized selenium vacancy has a large, nearly isotropic, hyperfine interaction with 69Ga and 71Ga nuclei at one neighboring Ga site. A significant portion of the unpaired spin resides in a 4s orbital on this adjacent Ga ion and gives principal values of the hyperfine matrices in the 3350–6400 MHz range. Broad photoinduced optical absorption bands in the visible and near-infrared are assigned to the selenium vacancies.
Scaling relations of domain reversal dynamics in rhombohedral and tetragonal PIN–PMN–PT ferroelectric single crystals
Authors: Yang Yixiao , Sun Enwei , Zheng Huashan , Yang Bin , Zhang Rui , Cao Wenwu
Published: November 2021

The domain reversal dynamics of rhombohedral and tetragonal PIN–PMN–PT ferroelectric single crystals has been investigated by analyzing the variation of hysteresis loops under various electric fields and frequencies. As the electric field amplitude E0 continuously increases, the hysteresis area ⟨A⟩ clearly reflects three stages of polarization reversal. The complete scaling relations of domain reversal dynamics were determined. For rhombohedral PIN–47PMN–29PT crystals, the dynamic hysteresis area follows the law of ⟨A⟩ ∝ f −0.38816E05.21244 in the first E0-stage and ⟨A⟩ ∝ f 0.03553E00.37126 in the third E0-stage. For tetragonal PIN–37PMN–39PT crystals, the dynamic hysteresis area follows the law of ⟨A⟩ ∝ f −0.09054E02.74854 in the first E0-stage and ⟨A⟩ ∝ f −0.15504E02.06936 in the third E0-stage. The negative α indicates that with the alternating velocity of the increasing periodic electric field, more and more domain reversals fail to follow with the alternating electric field. However, rhombohedral PIN–47PMN–29PT crystals possess a positive α in the third E0-stage, indicating that 71° and 109° domains can keep pace with varying E0 more easily. The positive β indicates that when the electric field frequency is fixed, more and more domains begin to reverse with the intensity of the increasing electric field. In addition, the function of ⟨A⟩ ∝ f αE0β cannot be applied to the second E0-stage, where the non-180° domain rotation starts occurring but 180° domain rotation has not finished yet.
Band alignment engineering of a Ruddlesden–Popper perovskite-based heterostructure constructed using Cs2SnI2Cl2 and α-In2Se3: The effects of ferroelectric polarization switching and electric fields
Authors: Liao Cheng-Sheng , Ding Yu-Feng , Zhao Yu-Qing , Cai Meng-Qiu
Published: November 2021

Ferroelectricity is an important source of the fascinating optoelectronic properties of heterostructures. Interfaces formed between ferroelectrics and oxides or transition metal dichalcogenides have undergone rapid development. However, the integration of ferroelectrics and two-dimensional Ruddlesden–Popper (RP) perovskites has rarely been studied so far. Herein, we use first-principle calculations to investigate ferroelectric polarization and electric field control of band alignments within the RP perovskite-based heterostructure α-In2Se3/Cs2SnI2Cl2. Our calculations demonstrate that the band alignment of heterostructure can be changed from type-II to type-III by switching the ferroelectric polarization direction in the α-In2Se3 layer. Furthermore, application of an external electric field can modulate the band structure of the α-In2Se3/Cs2SnI2Cl2 heterostructure and induce the band alignment transition. These findings highlight the importance of ferroelectric polarization switching in band alignment engineering and suggest the possibility of electric field-tunable multi-band alignment in Ruddlesden–Popper perovskite-based heterostructures.
Electronic structure and estimation of Curie temperature in Ca2BIrO6 (B = Cr, Fe) double perovskites
Authors: Bhandari Shalika Ram , KC Santosh , Lawaju Sarita , Thapa Ram Kumar , Kaphle Gopi Chandra , Ghimire Madhav Prasad
Published: November 2021

We investigate the electronic and magnetic properties of Ca2CrIrO6 and Ca2FeIrO6 by means of density functional theory. These materials belong to a family of recently synthesized Ca2CrOsO6 whose properties show possible applications in a room temperature regime. Upon replacement of Os by Ir in Ca2CrOsO6, we found the system to exhibit a stable ferrimagnetic configuration with a bandgap of ∼0.25 eV and an effective magnetic moment of ∼2.58μB per unit cell. Furthermore, when chemical doping is considered by replacing Cr with Fe and Os with Ir, the material retains the insulating state but with a reduced bandgap of 0.13 eV and large increment in the effective magnetic moment of ∼6.68μB per unit cell. These observed behaviors are noted to be the consequence of the cooperative effect of spin–orbit coupling; Coulomb correlations from Cr-3d, Fe-3d, and Ir-5d electrons; and the crystal field effect of the materials. These calculations suggest that by chemical tuning, one can manipulate the bandgap and their effective magnetic moment, which may help in material fabrication for device applications. To check further the suitability and applicability of Ca2CrIrO6 and Ca2FeIrO6 at higher temperatures, we estimate the Curie temperature (TC) by calculating the spin–exchange coupling. We found that our findings are in a valid TC trend similar to other perovskites. Our findings are expected to be useful in experimental synthesis and transport measurement for potential applications in modern technological devices.
Atomistic description of molecular binding processes based on returning probability theory
Authors: Kasahara Kento , Masayama Ren , Okita Kazuya , Matubayasi Nobuyuki
Published: November 2021

The efficiency of molecular binding such as host–guest binding is commonly evaluated in terms of kinetics, such as rate coefficients. In general, to compute the coefficient of the overall binding process, we need to consider both the diffusion of reactants and barrier crossing to reach the bound state. Here, we develop a methodology of quantifying the rate coefficient of binding based on molecular dynamics simulation and returning probability (RP) theory proposed by Kim and Lee [J. Chem. Phys. 131, 014503 (2009)]. RP theory provides a tractable formula of the rate coefficient in terms of the thermodynamic stability and kinetics of the intermediate state on a predefined reaction coordinate. In this study, the interaction energy between reactants is utilized as the reaction coordinate, enabling us to effectively describe the reactants’ relative position and orientation on one-dimensional space. Application of this method to the host–guest binding systems, which consist of β-cyclodextrin and small guest molecules, yields the rate coefficients consistent with the experimental results.
Gadolinium enhancement of cranial nerves: Implications for interstitial fluid drainage from brainstem into cranial nerves in humans
Authors: Varatharaj Aravinthan , Carare Roxana O. , Weller Roy O. , Gawne-Cain Mary , Galea Ian
Published: November 2021

Drainage of interstitial fluid and solutes from the brainstem has not been well studied. To map one drainage pathway in the human brainstem, we took advantage of the focal blood–brain barrier disruption occurring in a multiple sclerosis brainstem lesion, coupled with intravenous injection of gadolinium, which simulates an intraparenchymal injection of gadolinium tracer within the restricted confines of this small brain region. Using high-resolution MRI, we show how it is possible for interstitial fluid to drain into the adjacent trigeminal and oculomotor nerves, in keeping with a pathway of communication between the extracellular spaces of the brainstem and cranial nerve parenchyma.
Increased footwear comfort is associated with improved running economy – a systematic review and meta‐analysis
Authors: Van Alsenoy K. , van der Linden M. L. , Girard O. , Santos D.
Published: November 2021

Footwear with or without custom foot orthotics have the potential to improve comfort, but the link with running performance needs further investigation. We systematically reviewed the association of footwear comfort on running economy in recreational runners. Nine electronic databases were searched from inception to March 2020. Eligible studies investigated both direct outcome measures of running performance (e.g. running speed) and/or physiological measures (e.g. running economy (RE)) alongside comfort for each footwear condition tested. Methodological quality was assessed using the “Effective Public Health Practice Project” (EPHPP). RE during submaximal running was the most common physiological outcome reported in 4 of the 6 eligible studies. The absolute difference in RE between the most and least comfortable footwear condition was computed, and meta‐analysis was conducted using a random effect model. The most comfortable footwear is associated with a reduction in oxygen consumption (MD: −2.06 mL.kg−1.min−1, 95%CI: −3.71, −0.42, P = 0.01) while running at a set submaximal speed. There was no significant heterogeneity (I 2 = 0%, P = 0.82). EPHPP quality assessment demonstrated weak quality of the studies, due to reporting bias and failing to disclose the psychometric properties of the outcome measures. It can be concluded with moderate certainty that improved RE in recreational athletes is associated with wearing more comfortable footwear compared to less comfortable footwear.

Highlights

This systematic review reports on the association of footwear comfort with running economy in recreational runners.

Running economy during constant submaximal running is likely improved in recreational runners wearing more comfortable compared to less comfortable footwear.

This finding is based on a meta‐analysis, including four studies, showing a small but statistically significant decreased oxygen consumption at steady state speeds while wearing the most comfortable footwear.
Inborn errors of TLR3- or MDA5-dependent type I IFN immunity in children with enterovirus rhombencephalitis
Authors: Chen Jie , Jing Huie , Martin-Nalda Andrea , Bastard Paul , Rivière Jacques G. , Liu Zhiyong , Colobran Roger , Lee Danyel , Tung Wesley , Manry Jeremy , Hasek Mary , Boucherit Soraya , Lorenzo Lazaro , Rozenberg Flore , Aubart Mélodie , Abel Laurent , Su Helen C. , Soler Palacin Pere , Casanova Jean-Laurent , Zhang Shen-Ying
Published: November 2021

Enterovirus (EV) infection rarely results in life-threatening infection of the central nervous system. We report two unrelated children with EV30 and EV71 rhombencephalitis. One patient carries compound heterozygous TLR3 variants (loss-of-function F322fs2* and hypomorphic D280N), and the other is homozygous for an IFIH1 variant (loss-of-function c.1641+1G>C). Their fibroblasts respond poorly to extracellular (TLR3) or intracellular (MDA5) poly(I:C) stimulation. The baseline (TLR3) and EV-responsive (MDA5) levels of IFN-β in the patients’ fibroblasts are low. EV growth is enhanced at early and late time points of infection in TLR3- and MDA5-deficient fibroblasts, respectively. Treatment with exogenous IFN-α2b before infection renders both cell lines resistant to EV30 and EV71, whereas post-infection treatment with IFN-α2b rescues viral susceptibility fully only in MDA5-deficient fibroblasts. Finally, the poly(I:C) and viral phenotypes of fibroblasts are rescued by the expression of WT TLR3 or MDA5. Human TLR3 and MDA5 are critical for cell-intrinsic immunity to EV, via the control of baseline and virus-induced type I IFN production, respectively.
Fluid control with hydrophobic pillars in paper-based microfluidics
Authors: Liu Jingji , Zhang Boyang , Zhang Yajun , Fan Yiqiang
Published: November 2021

Paper-based microfluidics has been widely used in chemical and medical analysis applications. In the conventional paper-based microfluidic approach, fluid is propagating inside the porous structure, and the flow direction of the fluid propagation is usually controlled with the pre-defined hydrophobic barrier (e.g. wax). However, the fluid propagation velocity inside the paper-based microfluidic devices largely depends on the material properties of paper and fluid, the relative control method is rarely reported. In this study, a fluid propagation velocity control method is proposed for paper-based microfluidics: hydrophobic pillar arrays with different configurations were deposited in the microchannels in paper-based microfluidics for flow speed control, the result indicates the deposited hydrophobic pillar arrays can effectively slow down the fluid propagation at different levels and can be used to passively control the fluid propagation inside microchannels for paper-based microfluidics. For the demonstration of the proposed fluid control methods, a paper-based microfluidic device for nitrite test in water was also fabricated. The proposed fluid control method for paper-based microfluidics may have significant importance for applications that involve sequenced reactions and more actuate fluid manipulation.
In situ/operando investigation of catalytic and electrocatalytic interfaces
Authors: Favaro Marco , Artiglia Luca , Mun Bongjin Simon
Published: November 2021

In situ and operando spectroscopic methods play a fundamental role in a variety of different fields of modern science. In particular, as energy and environmental science have become increasingly important recently, the need of in situ and operando spectroscopic methods has also increased significantly. Therefore, we felt it was time to have a special issue focused on such techniques and for which the aim is ‘to merge the research communities investigating catalytic and (photo)electrochemical interfaces with different in situ/operando spectroscopic techniques, to share recent results, experimental methods, and future perspectives’, as we reported in the scope of this special issue. With its 23 original research papers and 2 topical reviews, spanning from heterogeneous catalysis to photoelectrochemistry, we believe that the outcome of this special issue fulfills the aforementioned aim.