bluuebunny/crossref_metadata_2025 huggingface dataset:
Glycosyl Triazole Based Pyridinamide/CuI-Catalyzed Coupling of 2-Halobenzamides with Active Methylene Compounds
Authors: Tiwari Vinod K. , Singh Sumit K. , Kumar Sunil , Yadav Mangal S. , Bhattacharya Subrato
Published: August 2023

This report describes a convenient method for the Cu(I)-catalyzed tandem synthesis of dihydrophenanthridinediones and substituted isoquinolinones with the assistance of efficient glycosyl 1,2,3-triazole-based pyridinamide ligands. The catalytic system effectively works for the coupling of N-substituted 2-halobenzamides with various active methylene compounds to form biologically relevant heterocyclic scaffolds in high to excellent yields. The consecutive path of the reaction including intermolecular C–C cross-coupling followed by intramolecular cyclization efficiently takes place at low catalytic loading. These glycosyl triazole-appended pyridinamides were synthesized in good yields by a CuI/DIPEA-mediated regioselective CuAAC click reaction. The notable features of the method include low catalytic loading, the use of cost-effective and biocompatible ligands, high reaction yield, and easily accessible starting materials that make the protocol more versatile.
Imaging Spectrum of Neurological Manifestations of Hemophagocytic Lymphohistiocytosis in Pediatrics: A Case Series
Authors: Sivaramalingam Geethapriya , VK Afiya , Raghavan Bagyam , Govindaraj Jayaraj
Published: August 2023

Hemophagocytic lymphohistiocytosis (HLH) is an uncommon condition, which can result either from a primary genetic abnormality affecting children or secondary to various conditions like malignancy or infection predominantly in adults. HLH is associated with immune dysregulation, resulting in an uncontrolled overproduction and infiltration of lymphocytes and histiocytes. The infiltration predominantly involves liver, spleen, lymph nodes, and central nervous system. Neuroimaging features on magnetic resonance imaging are highly nonspecific and variable. The most typical findings include periventricular white matter hyperintensities and diffuse atrophy. Ring or nodular enhancing or nonenhancing focal parenchymal lesions may be seen. Here, we present three pediatric cases of primary HLH with a wide spectrum of imaging findings involving cerebral and cerebellar cortex, white matter, deep gray matter, and brain stem. The findings in these patients range from small nonenhancing hemorrhagic lesions and enhancing small lesions to ill-defined mass with mass effect and midline shift. Lesions in deep gray matter including thalamus, basal ganglia, and also brain stem in HLH are rarely described in literature. Early diagnosis of HLH and timely management can improve the course of the disease.
Tarifverhandlungen: Der neue Reiz der 35
Authors: Doelfs Guntram , Kohrs Jens
Published: August 2023

Eisenberg macht es vor, andere wollen folgen: Um für Pflegekräfte und andere Beschäftigte attraktiver zu werden, planen immer mehr Kliniken die Einführung der 35-Stunden-Woche bei vollem Lohnausgleich. AKG-Geschäftsführer Nils Dehne warnt hingegen vor einem Brandbeschleuniger für das Kliniksterben.
Intersektorale Zusammenarbeit: Zurück zum Anfang
Authors: Hohnstein Aileen
Published: August 2023

Ambulant vor Stationär, so lautet die Devise am Ambulant-Stationären Zentrum Templin. Niedergelassene stehen hier in enger Abstimmung mit der Ärzteschaft im Krankenhaus, unnötige Krankenhausaufenthalte sollen so vermieden werden. Das Templiner Projekt hat sich bewährt. Dennoch hat das neue Versorgungsmodell mit Hürden zu kämpfen.
Niedersachsen: Wenn Schließen keine Lösung ist
Authors: Hollmig Luisa-Maria
Published: August 2023

Weniger Haus- und Fachärzte und Kliniken, die in ihrer Existenz bedroht sind: Die Gesundheitsversorgung in ländlichen Regionen wird vielerorts zum Problem. Diese sicherzustellen, ist Ziel der Krankenhausreform. In Niedersachsen ist man da schon einen Schritt voraus – mit Regionalen Gesundheitszentren. Sie füllen die Lücke zwischen einer Rund-um-die-Uhr-Versorgung in Kliniken und dem niedergelassenen Sektor.
Kinderärztliche Versorgung: Ambulanz statt Klinik
Authors: Hollmig Luisa-Maria
Published: August 2023

Ideen und Projekte zur Strukturverbesserung im Gesundheitswesen sind selten statisch, sondern unterliegen immer Änderungen. Dies zeigte sich auch in Mecklenburg-Vorpommern. Anfang 2016 wurde die Kinderabteilung am Kreiskrankenhaus (KKH) Wolgast geschlossen. Grund war die damalige Fallzahlentwicklung und das „weiterhin sehr gute stationäre Versorgungsangebot in der Region Greifswald, Stralsund, Anklam, Demmin“, wie Carsten Köhler, Geschäftsführer des KKH Wolgast auf kma-Anfrage mitteilt.
Ausländische Pflegekräfte: Kein Pflege-Wunderland
Authors: Kucera Martin
Published: August 2023

Immer mehr Krankenhäuser werben Pflegekräfte aus dem Ausland an. Zu viele von ihnen fühlen sich in ihrem Job aber so wenig wertgeschätzt, dass sie kündigen oder das Land wieder verlassen. Um sie zu halten, muss nachhaltige betriebliche Integration als Führungsaufgabe begriffen werden, die die gesamte Belegschaft betrifft.
Universitätsklinikum Düsseldorf: Recruiting in der Straßenbahn
Authors: Kohrs Jens
Published: August 2023

Unterschriebene Vorverträge, großer Marketingeffekt, viele Likes in den Sozialen Medien – das ist die Bilanz einer ungewöhnlichen Werbeaktion in Düsseldorf. Um Pflegekräfte zu gewinnen, war das dortige Universitätsklinikum mit einer historischen Straßenbahn in der Stadt unterwegs.
KHZG-Strafzahlungen: Mehr Zeit für Krankenhäuser und Industrie
Authors: Doelfs Guntram
Published: August 2023

DKG und GKV-Spitzenverband haben sich auf Sanktionen bei Verstößen gegen KHZG-Umsetzungsfristen geeinigt. Laut der Vereinbarung bekommen die Kliniken nun mittels eines organisatorischen Kniffs mehr Zeit, um ihre Digitalisierungsprojekte fertigzustellen. Bei der maximalen Höhe der Pönale bleibt es.
Jahresabschluss: Erwartungsvoller Blick in die Zukunft
Authors: Dirks Claudia
Published: August 2023

Das Universitätsklinikum Dresden ist gut durch die Pandemie gekommen und schaut angesichts eines überschaubaren Defizits von 2,7 Millionen Euro vergleichsweise optimistisch in die Zukunft. In den letzten Jahrzenten hat Prof. Michael Albrecht als Medizinischer Vorstand des Uniklinikums durch Qualitätsführerschaft und Vernetzung die hervorragende wirtschaftliche Basis gebildet. Das liegt auch an der Philosophie von Frank Y. Ohi. Ein Gespräch über Kooperationen und exzellente Medizin.
Energiesparen im Krankenhaus: Es muss nicht immer der große Wurf sein
Authors: Lueke Sven , Pilny Adam
Published: August 2023

Maßnahmen zur Energieeinsparung wie das Dämmen von veralteten Fassaden und Dächern im Gebäudebestand sind mit hohen Kosten verbunden. Krankenhäuser können den Energieverbrauch auf eigene Faust aber auch mit knappen Mitteln senken.
Pflegebudget: Verhandlungen werden aufwendiger
Authors: Herbinger Sebastian , Baierlein Jochen
Published: August 2023

Die Personalkosten für die Pflege sind nicht mehr in den DRGs enthalten, sondern müssen von den Krankenhäusern mit den Krankenkassen individuell ausgehandelt werden. Neue Gesetze und Gesetzesänderungen führen zu sehr komplexen Budgetverhandlungen.
PPR 2.0: Hilfreich, aber kein Allheilmittel
Authors: Hohnstein Aileen
Published: August 2023

Die aktualisierte Pflegepersonalregelung soll ab dem kommenden Jahr für alle Krankenhäuser verpflichtend werden. Bis Ende Juli ließ das Bundesgesundheitsministerium das Instrument zur Pflegebemessung in ausgewählten Krankenhäusern einführen und evaluieren. An der Universitätsmedizin Mainz wird diese bereits seit zwei Jahren genutzt. Wir wollten wissen, wie sich die PPR 2.0 im Klinikalltag bewährt.
Strukturreform: Krankenhausplanung im Zeichen der Revolution: Die Bundesländer sind nun in der Pflicht!
Authors: Schmid Andreas
Published: August 2023

Die Länder haben sich im Ringen mit dem Bund erfolgreich gegen eine Beschneidung ihrer Kompetenzen bei der Krankenhausplanung gewehrt und sich umfangreich Mitspracherechte bei zentralen Reformbestandteilen wie der Definition der Leistungsgruppen gesichert. Ihre klare Aussage an den Bund: Krankenhausplanung ist nicht nur unser Recht, wir können es auch besser.
Clinical implication of changes in serum cations and anions on clinical severity in sickle cell disease: A case–control study in a tertiary center
Authors: Patel Suprava , Chandrakar Diksha , Wasnik Preetam Narayan , Nanda Rachita , Mohapatra Eli
Published: August 2023

Objectives:

Vaso-occlusive crisis in sickle cell disease (SCD) is related to disproportionate serum ions distribution. The objective was to evaluate the influence of changes in serum cations and anions on clinical severity in SCD patients.

Materials and Methods:

The case–control study included 26 SCD cases and 27 apparently healthy control individuals. The cases were further grouped as crisis state and steady state cases. Each participant was assigned a disease severity score. All study participants were evaluated for serum electrolytes, osmolality, calcium, magnesium, phosphorus, total protein, and albumin.

Statistical Analysis:

IBMSPSS version 26 was used for the statistical analysis.

Results:

The mean serum sodium (135.65 mmol/L), chloride (99.88 mmol/L), calcium (2.28 mmol/L), magnesium (0.76 mmol/L), osmolality (285.19 mOsm/kg), and albumin (0.59 mmol/L) were grossly reduced in cases than the control group. The SCD crisis group recorded low serum sodium (p = 0.01), calcium (p = 0.011), total cations (p = 0.023), anions (p = 0.008), and cation–anion ratio (p = 0.041). Of all the cations, serum calcium correlated inversely with disease severity score (r = –0.367, p = 0.033), whereas serum albumin among the serum anions influenced severity the most (r = –0.338, p = 0.046). The cutoff values for serum calcium and albumin were, respectively, 2.41 and 0.63 mmol/L, with a sensitivity of 83.3 and 88.9%. A calculated ratio of serum sodium–albumin revealed a positive relationship with the severity score (r = 0.328, p = 0.05) with a sensitivity of 94.4% for a cutoff value of 208.45.

Conclusion:

Low serum sodium, calcium, albumin, and raised sodium–albumin ratio were linked to the crisis state, and routine estimation of these parameters will help in the early assessment of the clinical severity and initiate appropriate fluid management.
Dose-Related Effectiveness of Andexanet Alfa for Reversal of Apixaban Anticoagulation in a Porcine Polytrauma Model
Authors: Rayatdoost Farahnaz , Braunschweig Till , Schöchl Herbert , Rossaint Rolf , Grottke Oliver
Published: August 2023

Background Andexanet alfa (andexanet) is a reversal agent for use in patients with life-threatening or uncontrolled bleeding treated with oral factor Xa (FXa) inhibitors. There are limited data on the dose–response relationship of andexanet and FXa inhibitor-related bleeding.

Objective The aim of this study was to assess the dose-related effectiveness of andexanet in reducing blood loss, improving survival, and reversing apixaban anticoagulation in a porcine polytrauma model.

Methods Apixaban was given orally to 40 male pigs for 3 days at a dose of 20 mg/d. On day 3, following bilateral femur fractures and blunt liver injury, animals (n = 8/group) received andexanet (250-mg bolus, 250-mg bolus + 300-mg 2-hour infusion, 500-mg bolus, or 500-mg bolus + 600-mg 2-hour infusion) or vehicle (control). Total blood loss was the primary endpoint. Coagulation parameters were assessed for 300 minutes or until death. Data were analyzed with a mixed-model analysis of variance.

Results Administration of 250-mg bolus + 300-mg infusion, andexanet 500-mg bolus, and 500-mg bolus + 600-mg infusion significantly decreased total blood loss by 37, 58, and 61%, respectively (all p < 0.0001), with 100% survival. Andexanet 250-mg bolus was ineffective in reducing total blood loss (6%) and mortality (63% survival) versus controls. Andexanet 500-mg bolus ± infusion neutralized anti-FXa activity to less than 50 ng/mL. Andexanet neutralization of thrombin generation and thromboelastometry parameters was dose and infusion time dependent.

Conclusion In a porcine polytrauma model with major bleeding on apixaban, andexanet dose dependently decreased anti-FXa activity. Lower anti-FXa levels (<50 ng/mL) with andexanet 500-mg bolus ± infusion were correlated with 60% less blood loss and 100% survival versus controls.
Lightweight sensor monitors wing dynamics in bio-inspired robots
Authors: Thompson Avery
Published: August 2023

Small robots with flapping wings have strict weight and power requirements, making this self-powered integrated sensor perfect for returning pitch angle and wing frequency.
Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water
Authors: Rahman Md. Khalidur , Yamada Takeshi , Yamada Norifumi L. , Hishida Mafumi , Higuchi Yuji , Seto Hideki
Published: August 2023

The dynamics of hydration water (HW) in 1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine (DMPE) was investigated by means of quasi-elastic neutron scattering (QENS) and compared with those observed in 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC). The headgroup dynamics of DMPE was investigated using a mixture of tail-deuterated DMPE and D2O, and the QENS profiles were interpreted as consisting of three modes. The fast mode comprised the rotation of hydrogen atoms in –NH3+ and –CH2– groups in the headgroup of DMPE, the medium-speed mode comprised fluctuations in the entire DMPE molecule, and the slow mode comprised fluctuations in the membrane. These interpretations were confirmed using molecular dynamics (MD) simulations. The HW dynamics analysis was performed on a tail-deuterated DMPE and H2O mixture. The QENS profiles were analyzed in terms of three modes: (1) a slow mode, identified as loosely bound HW in the DMPC membrane; (2) a medium-speed mode similar to free HW in the DMPC membrane; and (3) a fast mode, identified as rotational motion. The relaxation time for the fast mode was approximately six times shorter than that of rotational water in DMPC, consistent with the results of terahertz time-domain spectroscopy. The activation energy of medium-speed HW in DMPE differed from that of free HW in DMPC, suggesting the presence of different hydration states or hydrogen-bonded networks around the phosphocholine and phosphoethanolamine headgroups.
Material-geometry interplay in damping of biomimetic scale beams
Authors: Ebrahimi H. , Krsmanovic M. , Ali H. , Ghosh R.
Published: August 2023

Biomimetic scale-covered substrates are architected meta-structures exhibiting fascinating emergent nonlinearities via the geometry of collective scales contacts. Despite much progress in understanding their elastic nonlinearity, their dissipative behavior arising from scales sliding is relatively uninvestigated in the dynamic regime. Recently discovered is the phenomena of viscous emergence, where dry Coulomb friction between scales can lead to apparent viscous damping behavior of the overall multi-material substrate. In contrast to this structural dissipation, material dissipation common in many polymers has never been considered, especially synergistically with geometrical factors. This aspect is addressed here, where material viscoelasticity is introduced via a simple Kelvin–Voigt model for brevity and clarity. The results contrast the two damping sources in these architectured systems: material viscoelasticity and geometrical frictional scales contact. It is discovered that although topically similar in effective damping, viscoelastic damping follows a different damping envelope than dry friction, including starkly different effects on damping symmetry and specific damping capacity.
A high throughput blood–brain barrier model incorporating shear stress with improved predictive power for drug discovery
Authors: Chavarria Daniel , Abbaspour Ali , Celestino Natalie , Shah Nehali , Sankar Sharanya , Baker Aaron B.
Published: August 2023

The blood–brain barrier is a key structure regulating the health of the brain and access of drugs and pathogens to neural tissue. Shear stress is a key regulator of the blood–brain barrier; however, the commonly used multi-well vitro models of the blood–brain barrier do not incorporate shear stress. In this work, we designed and validated a high-throughput system for simulating the blood–brain barrier that incorporates physiological flow and incorporates an optimized cellular model of the blood–brain barrier. This system can perform assays of blood–brain barrier function with shear stress, with 48 independent assays simultaneously. Using the high throughput assay, we conducted drug screening assays to explore the effects of compounds for opening or closing blood–brain barrier. Our studies revealed that assays with shear stress were more predictive and were able to identify compounds known to modify the blood–brain barrier function while static assays were not. Overall, we demonstrate an optimized, high throughput assay for simulating the blood–brain barrier that incorporates shear stress and is practical for use in drug screening and other high throughput studies of toxicology.
Bias-voltage photoconductance and photoluminescence for the determination of silicon-dielectric interface properties in SiO2/Al2O3 stacks
Authors: Masuch Paul , Reichel Christian , Bonilla Ruy Sebastian , Richter Armin , Benick Jan
Published: August 2023

This paper presents an advanced measurement method for controlling the surface charge carrier density of passivated silicon wafers during photoconductance and photoluminescence measurements, by employing semitransparent poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) electrodes with an applied bias voltage. This is employed to study and analyze charge carrier dynamics in dielectric layers by measuring their direct influence on effective lifetime. With this method, the carrier population at the surface and the effective carrier lifetimes of n- and p-type samples can be investigated, from which the fixed charge carrier density Qf of the passivation can be extracted. Additionally, the defect density Dit can also be derived from the minimum lifetime values at flatband voltage. In SiO2/Al2O3 stacks with varying SiO2 interlayer thickness, it was shown that by changing the SiO2 thickness, the carrier density Qf can be tuned to a wide range of values, which corresponds to the results obtained in other studies. An increase in interlayer thickness resulted in a decrease in Qf. Varying the SiO2 thickness, the behavior of the respective effective lifetime under bias voltage also changes, exhibiting hysteresis-like effects, which are attributed to additional charges getting trapped at the surface during bias-voltage application. This effect is much more pronounced for samples with a thinner SiO2 layer as well as for the n-type samples. Additionally, the doping type also influences the magnitude of Qf, with p-type samples generally reaching lower absolute values. It was also shown that aging of the samples had a significant effect on the measured Qf, which was increased compared to the initial Qf of the passivation. This effect was more pronounced for the n-type samples. The measurements were realized by a cost-effective and easy-to-use microcontroller-based potentiostat, which can be used as a simple add-on to existing photoconductance or photoluminescence measurement setups.
In vivo optical trapping of erythrocytes in mouse liver imaged with oblique back-illumination microscopy
Authors: Shao Meng , Liu Rui , Li Changxu , Chai Zhe , Zhong Zhensheng , Lu Fengya , Wei Xunbin , Zhou Jinhua , Zhong Min-Cheng
Published: August 2023

Optical tweezers are ideal tools for cell manipulation in vivo due to their non-contact trapping ability. In the current studies, the optical trapping of cells can only be achieved in light-permeable organs. It is important to expand the application of optical tweezers to opaque tissues and organs, where biological activities are the primary focus of biomedical research. However, the optical manipulation of cells in these opaque organs cannot be imaged using a conventional transillumination microscope due to the opacity of these organs. Here, we use optical tweezers to trap erythrocytes and measure the cell deformability in mouse liver, which are imaged with oblique back-illumination microscopy (OBM). In the microscope system, two fibers are fixed at the same oblique angle on both sides of the microscopic objective, illuminating the trapping target asymmetrically. The dual-wavelength OBM strategy allows for obtaining a differential phase contrast image in a single-shot by color channel separation. The OBM can image the flowing and trapped erythrocytes in vivo in real-time. Furthermore, the erythrocyte deformability in vivo is evaluated with optical tweezers. The spring stiffness in vivo is 8.2 ± 2.1 μN m−1, which is obtained by stretching the trapped cells with blood drag flow. Our works make it possible to utilize optical tweezers to study the live cell dynamics in opaque organs, which will expand the application of optical tweezers in the fields of biomechanical studies.
Ab initio calculated dynamic structural factors and optical properties of beryllium along the Hugoniot
Authors: Li Wei-Jie , Zhou Jie , Li Zi , Zhu Yunliang , Hu Han-Dong , Ma Hao , Ma Zhe , Wang Cong , Zhang Ping
Published: August 2023

Beryllium is an ablator material used in inertial-confinement fusion and hypervelocity impact studies. The thermoelastic properties, structural factors, and optical properties of beryllium are important in these studies. In this paper, the static structural factors, ion–ion dynamic structural factors, adiabatic velocity, and optical properties of beryllium along the Hugoniot were calculated by ab initio simulations. The static structural factors show that beryllium atoms were randomly distributed. The dynamic structural factors extracted the dispersion relation for collective excitation via the scattering function. By collecting the peak position of the dynamic structural factors, the dispersion relation and adiabatic sound velocity were derived by definition. Using the calculated equation of state, the thermoelastic properties and adiabatic sound velocity have been derived. The two calculated methods for adiabatic sound velocity were verified to be equivalent.
Phase transition engineering of nanoporous pyrite-phase NiSe2 foam by phosphorus doping for robust pH-universal hydrogen evolution
Authors: Wang Zihao , Liu Daolian , Zhang Yong , Li Dongyang , Mo Yuxue , Liao Liling , Zhou Qian , Yu Fang , Zhou Haiqing
Published: August 2023

The present non-precious hydrogen-evolving electrocatalysts deliver high catalytic activity either in acidic or basic media but very few simultaneously exhibit superb catalytic efficiency and stability for hydrogen evolution reaction (HER) in a wide pH range, especially for pyrite-phase materials (e.g., CoS2, NiSe2), probably due to their high kinetic energy barriers of initial water dissociation process. Herein, we report a phase transition engineering of pyrite-phase porous NiSe2 into NiP1.86Se0.14 by heavy phosphorus doping, which performs excellently as a pH-universal electrocatalyst for HER. In this material, P atom replaces the sub-selenium atom in NiSe2 to modulate the electronic structures and spin states of Ni sites with lower d-band center, thus promoting sluggish hydrogen adsorption, water adsorption, and dissociation dynamics. As a result, this catalyst exhibits superior hydrogen-evolving catalytic activity in multiple media in terms of relatively low overpotentials of 56.8 and 79 mV at a current density of 10 mA cm−2 in 0.5 M H2SO4 and 1.0 M KOH, respectively. Particularly, this porous NiP1.86Se0.14 shows good stability toward hydrogen evolution in both acidic and alkaline media, with little variation in potentials after continuous operation for approximately 80 and 70 h at 30 mA cm−2. This work may provide a promising solution to address the poor catalytic HER activity and instability of transition metal selenides under alkaline conditions.
Bandgap structure in elastic metamaterials with curvy Bezier beams
Authors: Slesarenko Viacheslav
Published: August 2023

This Letter discusses elastic metamaterials incorporating curved beams in their architecture. Through employing Bezier splines, we reveal a wide versatility of geometrical designs of the unit cells and the consequent programmability of bandgap structures. By analyzing more than ten thousand possible specimens altogether, we highlight the similarity between dynamic properties of metamaterials formed by curves with different geometries defined via three variables only that correspond to the coordinates of control points of the Bezier spline. In particular, we establish the importance of such parameter as effective curve length in defining the probable positions of bandgaps. This study shows, in particular, that the bandgap ratio can reach 71% for metamaterials with proposed curved beams—a noticeable contrast with no bandgaps in their counterpart with straight elements. The employment of the deep learning model enables us to effectively predict passband–stopband structure in such metamaterials with satisfactory accuracy, potentially accelerating the design of metamaterials assembled from versatile unit cells.
Quantum symmetric conjugacy classes of non-exceptional groups
Authors: Algethami Dakhilallah , Mudrov Andrey
Published: August 2023

We evaluate one-dimensional representations of quantum symmetric conjugacy classes of classical matrix groups along with their quantum stabilizer subgroups.
Surface science and liquid phase investigations of oxanorbornadiene/oxaquadricyclane ester derivatives as molecular solar thermal energy storage systems on Pt(111)
Authors: Hemauer Felix , Krappmann Daniel , Schwaab Valentin , Hussain Zarah , Freiberger Eva Marie , Waleska-Wellnhofer Natalie J. , Franz Evanie , Hampel Frank , Brummel Olaf , Libuda Jörg , Hirsch Andreas , Steinrück Hans-Peter , Papp Christian
Published: August 2023

The transition to renewable energy sources comes along with the search for new energy storage solutions. Molecular solar thermal systems directly harvest and store solar energy in a chemical manner. By a suitable molecular design, a higher overall efficiency can be achieved. In this study, we investigate the surface chemistry of oxa-norbornadiene/quadricyclane derivatives on a Pt(111) surface. Specifically, we focus on the energy storage and release properties of molecules that are substituted with ester moieties of different sizes. For our model catalytic approach, synchrotron radiation-based x-ray photoelectron spectroscopy measurements were conducted in ultra-high vacuum (UHV) and correlated with the catalytic behavior in the liquid phase monitored by photochemical infrared reflection absorption spectroscopy. The differences in their spectral appearance enabled us to unambiguously differentiate the energy-lean and energy-rich isomers and decomposition products. Next to qualitative information on the adsorption motifs, temperature-programmed experiments allowed for the observation of thermally induced reactions and the deduction of the related reaction pathways. We analyzed the selectivity of the cycloreversion reaction from the energy-rich quadricyclane derivative to its energy-lean norbornadiene isomer and competing processes, such as desorption and decomposition. For the 2,3-bis(methylester)-substitution, the cycloreversion reaction was found to occur between 310 and 340 K, while the thermal stability limit of the compounds was determined to be 380 K. The larger 2,3-bis(benzylester) derivatives have a lower apparent adsorption energy and a decomposition onset already at 135 K. In the liquid phase (in acetonitrile), we determined the rate constants for the cycloreversion reaction on Pt(111) to k = 5.3 × 10−4 s−1 for the 2,3-bis(methylester)-substitution and k = 6.3 × 10−4 s−1 for the 2,3-bis(benzylester) derivative. The selectivities were of >99% and 98% for the two molecules, respectively. The difference in the catalytic behavior of Pt(111) for both derivatives is less pronounced in the liquid phase than in UHV, which we attribute to the passivation of the Pt(111) surface by carbonaceous species under ambient conditions.
Using deep machine learning to interpret proton radiography data from a pulsed power experiment
Authors: Chiravalle Vincent P.
Published: August 2023

Deep machine learning is used to analyze a proton radiograph from a tin pulsed power experiment and determine density values for each pixel in the image. Two promising convolutional neural network architectures that have proven to be effective for image analysis in other applications are applied to analyze a proton radiograph and find density values. The process of creating a suitable training dataset is described, involving the Lagrangian hydrodynamic model used for simulations of the experiment, the proton radiography forward model to make synthetic images for training, and the manner in which data augmentation is used to expand the resulting image dataset. It is shown that machine learning not only produces a reasonable density field but is also able to predict features in the density field that are suggested by the proton radiograph but not captured by simulations.
A mini scanning device for profiling charged beams
Authors: Moretto-Capelle P. , Panader E. , Polizzi L. , Champeaux J. P.
Published: August 2023

In this article, we present the development of a mini scanner device to characterize the full transverse spatial density of a charged particle beam using computed tomography. The profiler consists of a wire mounted on a linear translator that can rotate around the beam. Tests were performed on a millimeter electron beam with 200 eV energy and 100 nA intensity, which allowed us to control and monitor both beam focusing and deflection.
Origin of morphotropic phase boundary in thin-film Hf0.5Zr0.5O2 on the TiN electrode
Authors: Young Lee Il , Yu Jaejun
Published: August 2023

Our study aims to clarify the morphotropic phase boundary observed in Zr-doped hafnia systems. We utilize density-functional-theory calculations to examine various structural phases of (Hf,Zr)O2 thin films on TiN electrodes. We account for Zr composition, film thickness, and temperature to model the free energy of (Hf,Zr)O2 on TiN electrodes. Our assessment of the thermodynamic stability of each structural phase in terms of surface and interface energies under the substrate strain allows us to determine that the substrate strain and temperature significantly reduce the energy differences between different phases. Our findings lead to the energy reversal between tetragonal and orthorhombic phases when the film thickness increases. Based on our results, we propose that the formation of a high-temperature tetragonal phase, arising from the rapid thermal or annealing processes, is crucial to the appearance of the morphotropic phase boundary in Hf0.5Zr0.5O2. Understanding the origin of the morphotropic phase boundary can have significant implications for device applications.
Compact modeling of metal–oxide TFTs based on the Bayesian search-based artificial neural network and genetic algorithm
Authors: Xie Hong Mei , Lei Deng Yun , Zhang Zhi Cheng , Chen Yong Quan , He Zhen Hui , Liu Yuan
Published: August 2023

Thin-film transistors play an important role in ultra-high definition displays. The conventional physical model requires a significant amount of time and resources, while its generalizability is limited. This paper introduces a method for quickly incorporating the characteristics of emerging devices into circuit simulations using an artificial neural network (ANN) model. The multi-layer perceptron (MLP) model, with a simple structure and high modeling efficiency, is employed as a typical ANN model. The pivotal step in using the MLP model is to determine its topology. This hyperparameter problem can be easily solved using Bayesian search. To improve the accuracy of the model, a genetic algorithm is proposed to optimize the initial values of the weights and biases. Furthermore, by introducing the first derivative in the loss function, small signal parameters can be taken into consideration. This modeling approach significantly reduces the time required for compact device modeling. Our experimental results exhibit a strong correlation between the model’s output and the corresponding experimental data, thereby providing comprehensive validation for the effectiveness of our proposed model. Once the trained model parameters were extracted, we implemented the hybrid ANN model using Verilog-A. This circuit-level experiment demonstrates that this hybrid ANN model can accurately estimate various physical devices and circuits.
Study on cavitating vortex rope characteristics of reversible pump-turbine under part load turbine condition
Authors: Pang Shujiao , Zhu Baoshan , Shen Yunde , Chen Zhenmu
Published: August 2023

Pressure fluctuations in the draft tube mainly arise from the rotational motion of the vortex rope. The formation and development of the vortex rope are significantly influenced by cavitation. However, the precise mechanism underlying the progression of cavitation from its initial weak state to a more severe level remains unclear. The objective of this study is to investigate cavitation in a pump-turbine operating under part load turbine conditions. Numerical simulations were conducted to analyze the impact of the cavitation coefficient on various parameters, including vapor volume, efficiency, and head. With increasing degree of cavitation, the vortex rope's pattern in the draft tube undergoes a transition from a helical type to a torch-like type. This transition consequently leads to a shift in the dominant frequency of pressure fluctuations within the draft tube. Furthermore, the helical vortex rope exhibits a higher rotational speed compared to the torch-like vortex rope, thereby causing a more pronounced effect on the pressure field. The factors contributing to the morphological transition of the vortex rope were explored, with particular emphasis on the accelerating reverse axial flow and the reduction in the draft tube's circumferential velocity. Additionally, this study examined the effect of the cavitation coefficient on the swirl number and flow pattern, while also assessing its impact on entropy production. These findings provide valuable insight into the control of cavitation flow in pump-turbines operating under part load conditions. Moreover, they carry significant implications for the design and optimization of pump-turbine systems.
Artificial intelligence-driven electrochemical immunosensing biochips in multi-component detection
Authors: Zhao Yuliang , Wang Xiaoai , Sun Tingting , Shan Peng , Zhan Zhikun , Zhao Zhongpeng , Jiang Yongqiang , Qu Mingyue , Lv Qingyu , Wang Ying , Liu Peng , Chen Shaolong
Published: August 2023

Electrochemical Immunosensing (EI) combines electrochemical analysis and immunology principles and is characterized by its simplicity, rapid detection, high sensitivity, and specificity. EI has become an important approach in various fields, such as clinical diagnosis, disease prevention and treatment, environmental monitoring, and food safety. However, EI multi-component detection still faces two major bottlenecks: first, the lack of cost-effective and portable detection platforms; second, the difficulty in eliminating batch differences and accurately decoupling signals from multiple analytes. With the gradual maturation of biochip technology, high-throughput analysis and portable detection utilizing the advantages of miniaturized chips, high sensitivity, and low cost have become possible. Meanwhile, Artificial Intelligence (AI) enables accurate decoupling of signals and enhances the sensitivity and specificity of multi-component detection. We believe that by evaluating and analyzing the characteristics, benefits, and linkages of EI, biochip, and AI technologies, we may considerably accelerate the development of EI multi-component detection. Therefore, we propose three specific prospects: first, AI can enhance and optimize the performance of the EI biochips, addressing the issue of multi-component detection for portable platforms. Second, the AI-enhanced EI biochips can be widely applied in home care, medical healthcare, and other areas. Third, the cross-fusion and innovation of EI, biochip, and AI technologies will effectively solve key bottlenecks in biochip detection, promoting interdisciplinary development. However, challenges may arise from AI algorithms that are difficult to explain and limited data access. Nevertheless, we believe that with technological advances and further research, there will be more methods and technologies to overcome these challenges.
Non-invasive density and porosity fraction mapping of bituminous coal using ultrasound
Authors: Jin Yuqi , Yang Teng , Yao Menglin , Wang Zhiming , Dahotre Narendra B. , Neogi Arup
Published: August 2023

The principle of the conventional ultrasound test states that the detectable voids cannot be smaller than the acoustic wavelength. However, by using effective medium approximation, the fraction of small voids can be estimated by the variation of the effective density. In this study, a non-contacting ultrasound-based porosity fraction mapping methodology is developed for estimated small voids in coal with long operating wavelength in air. This novel ultrasonic technique based on the mechanical properties of coal offers a rapid scan of the effective density mapping and distribution of void fraction over a large sample area, which overcame the limitation of small voids detection in the conventional ultrasound testing.
A computational method for complex-shaped hydraulic turbomachinery flow based on the immersed boundary method
Authors: Li Haoyu , Feng Jiangang , Zheng Yuan , Xu Hui , Chen Huixiang , Binama Maxime , Kan Kan
Published: August 2023

Traditional numerical simulation techniques, such as sliding mesh, dynamic mesh, and others, have many limitations in dealing with flow simulation with the large-scale movement of solid boundaries, which is the case for simulating the flow of complex-shaped hydraulic turbomachinery such as propellers, pumps, and turbines. The immersed boundary (IB) method provides a new approach to solve the above-mentioned limitations. Therefore, this study proposes a sharp-interface IB method based on the level-set function that is suitable for simulating the flow through turbomachinery with complex geometries. This method is applied to actual three-dimensional numerical simulations of high-Reynolds number propellers using an in-house computational fluid dynamics solver. The results show that the proposed method can provide comparatively accurate predictions of unsteady load coefficients within the propeller flow passage and capture the correct propeller wake characteristics as well as the interaction between the propeller wake and free surface. This study is aimed at providing a theoretical basis and engineering reference for the application of the IB method in engineering numerical simulations.
Corrigendum to: Familiarity with, perceived accuracy of, and willingness to rely on Undetectable=Untransmittable (U=U) among gay and bisexual men in Australia: results of a national cross-sectional survey
Authors: MacGibbon James , Bavinton Benjamin R. , Broady Timothy R. , Ellard Jeanne , Murphy Dean , Calabrese Sarah K. , Kalwicz David A. , Heath-Paynter Dash , Molyneux Angus , Power Cherie , Heslop Andrew , de Wit John , Holt Martin
Published: August 2023

Background:The Undetectable=Untransmittable (U=U) message has been promoted since it was demonstrated that viral suppression through HIV treatment prevents sexual transmission between serodiscordant partners (HIV treatment as prevention). Our study assessed familiarity with, perceived accuracy of, and willingness to rely on U=U in a national sample of gay and bisexual men in Australia. Methods:We conducted a national, online cross-sectional survey in April–June 2021. Eligible participants were gay, bisexual and queer men and non-binary people who lived in Australia. Logistic regression was used to identify factors associated with familiarity, perceived accuracy and willingness to rely on U=U (by having condomless sex with a partner with HIV who has an undetectable viral load). Results:Of 1280 participants, most were familiar with U=U (1006/1280; 78.6%), the majority of whom believed U=U was accurate (677/1006; 67.3%). Both familiarity and perceived accuracy were higher among participants living with HIV, followed by pre-exposure prophylaxis (PrEP) users, HIV-negative participants not taking PrEP, and untested/unknown status participants. Knowing at least one person living with HIV, among other factors, was associated with familiarity and perceived accuracy of U=U; and familiarity was associated with perceived accuracy. Among participants familiar with U=U, less than half were willing to rely on U=U (473/1006; 47.0%). Familiarity with U=U and knowing at least one person living with HIV were associated with willingness to rely on U=U, among other factors. Conclusions:We found familiarity with U=U was associated with perceived accuracy and willingness to rely upon it. There is an ongoing need to educate gay and bisexual men (particularly HIV-negative men) about U=U and its benefits.
Modeling islet enhancers using deep learning identifies candidate causal variants at loci associated with T2D and glycemic traits
Authors: Hudaiberdiev Sanjarbek , Taylor D. Leland , Song Wei , Narisu Narisu , Bhuiyan Redwan M. , Taylor Henry J. , Tang Xuming , Yan Tingfen , Swift Amy J. , Bonnycastle Lori L. , Consortium DIAMANTE , Chen Shuibing , Stitzel Michael L. , Erdos Michael R. , Ovcharenko Ivan , Collins Francis S.
Published: August 2023

Genetic association studies have identified hundreds of independent signals associated with type 2 diabetes (T2D) and related traits. Despite these successes, the identification of specific causal variants underlying a genetic association signal remains challenging. In this study, we describe a deep learning (DL) method to analyze the impact of sequence variants on enhancers. Focusing on pancreatic islets, a T2D relevant tissue, we show that our model learns islet-specific transcription factor (TF) regulatory patterns and can be used to prioritize candidate causal variants. At 101 genetic signals associated with T2D and related glycemic traits where multiple variants occur in linkage disequilibrium, our method nominates a single causal variant for each association signal, including three variants previously shown to alter reporter activity in islet-relevant cell types. For another signal associated with blood glucose levels, we biochemically test all candidate causal variants from statistical fine-mapping using a pancreatic islet beta cell line and show biochemical evidence of allelic effects on TF binding for the model-prioritized variant. To aid in future research, we publicly distribute our model and islet enhancer perturbation scores across ~67 million genetic variants. We anticipate that DL methods like the one presented in this study will enhance the prioritization of candidate causal variants for functional studies.
Diverse mathematical knowledge among indigenous Amazonians
Authors: O’Shaughnessy David M. , Cruz Cordero Tania , Mollica Francis , Boni Isabelle , Jara-Ettinger Julian , Gibson Edward , Piantadosi Steven T.
Published: August 2023

We investigate number and arithmetic learning among a Bolivian indigenous people, the Tsimane’, for whom formal schooling is comparatively recent in history and variable in both extent and consistency. We first present a large-scale meta-analysis on child number development involving over 800 Tsimane’ children. The results emphasize the impact of formal schooling: Children are only found to be full counters when they have attended school, suggesting the importance of cultural support for early mathematics. We then test especially remote Tsimane’ communities and document the development of specialized arithmetical knowledge in the absence of direct formal education. Specifically, we describe individuals who succeed on arithmetic problems involving the number five—which has a distinct role in the local economy—even though they do not succeed on some lower numbers. Some of these participants can perform multiplication with fives at greater accuracy than addition by one. These results highlight the importance of cultural factors in early mathematics and suggest that psychological theories of number where quantities are derived from lower numbers via repeated addition (e.g., a successor function) are unlikely to explain the diversity of human mathematical ability.
Principles of metabolome conservation in animals
Authors: Liska Orsolya , Boross Gábor , Rocabert Charles , Szappanos Balázs , Tengölics Roland , Papp Balázs
Published: August 2023

Metabolite levels shape cellular physiology and disease susceptibility, yet the general principles governing metabolome evolution are largely unknown. Here, we introduce a measure of conservation of individual metabolite levels among related species. By analyzing multispecies tissue metabolome datasets in phylogenetically diverse mammals and fruit flies, we show that conservation varies extensively across metabolites. Three major functional properties, metabolite abundance, essentiality, and association with human diseases predict conservation, highlighting a striking parallel between the evolutionary forces driving metabolome and protein sequence conservation. Metabolic network simulations recapitulated these general patterns and revealed that abundant metabolites are highly conserved due to their strong coupling to key metabolic fluxes in the network. Finally, we show that biomarkers of metabolic diseases can be distinguished from other metabolites simply based on evolutionary conservation, without requiring any prior clinical knowledge. Overall, this study uncovers simple rules that govern metabolic evolution in animals and implies that most tissue metabolome differences between species are permitted, rather than favored by natural selection. More broadly, our work paves the way toward using evolutionary information to identify biomarkers, as well as to detect pathogenic metabolome alterations in individual patients.
Descent, marriage, and residence practices of a 3,800-year-old pastoral community in Central Eurasia
Authors: Blöcher Jens , Brami Maxime , Feinauer Isabelle Sofie , Stolarczyk Eliza , Diekmann Yoan , Vetterdietz Lisa , Karapetian Marina , Winkelbach Laura , Kokot Vanessa , Vallini Leonardo , Stobbe Astrid , Haak Wolfgang , Papageorgopoulou Christina , Krause Rüdiger , Sharapova Svetlana , Burger Joachim
Published: August 2023

Our understanding of prehistoric societal organization at the family level is still limited. Here, we generated genome data from 32 individuals from an approximately 3,800-y-old burial mound attributed to the Bronze Age Srubnaya-Alakul cultural tradition at the site of Nepluyevsky, located in the Southern Ural region of Central Eurasia. We found that life expectancy was generally very low, with adult males living on average 8 y longer than females. A total of 35 first-degree, 40 second-degree, and 48 third-degree biological relationships connected 23 of the studied individuals, allowing us to propose a family tree spanning three generations with six brothers at its center. The oldest of these brothers had eight children with two women and the most children overall, whereas the other relationships were monogamous. Notably, related female children above the age of five were completely absent from the site, and adult females were more genetically diverse than males. These results suggest that biological relationships between male siblings played a structural role in society and that descent group membership was based on patrilineality. Women originated from a larger mating network and moved to join the men, with whom they were buried. Finally, the oldest brother likely held a higher social position, which was expressed in terms of fertility.