bluuebunny/crossref_metadata_2025 huggingface dataset:
Both abundant and rare fungi colonizing Fagus sylvatica ectomycorrhizal root-tips shape associated bacterial communities
Authors: Dietrich Marlies , Montesinos-Navarro Alicia , Gabriel Raphael , Strasser Florian , Meier Dimitri V. , Mayerhofer Werner , Gorka Stefan , Wiesenbauer Julia , Martin Victoria , Weidinger Marieluise , Richter Andreas , Kaiser Christina , Woebken Dagmar
Published: November 2022

Ectomycorrhizal fungi live in close association with their host plants and form complex interactions with bacterial/archaeal communities in soil. We investigated whether abundant or rare ectomycorrhizal fungi on root-tips of young beech trees (Fagus sylvatica) shape bacterial/archaeal communities. We sequenced 16S rRNA genes and fungal internal transcribed spacer regions of individual root-tips and used ecological networks to detect the tendency of certain assemblies of fungal and bacterial/archaeal taxa to inhabit the same root-tip (i.e. modularity). Individual ectomycorrhizal root-tips hosted distinct fungal communities associated with unique bacterial/archaeal communities. The structure of the fungal-bacterial/archaeal association was determined by both, dominant and rare fungi. Integrating our data in a conceptual framework suggests that the effect of rare fungi on the bacterial/archaeal communities of ectomycorrhizal root-tips contributes to assemblages of bacteria/archaea on root-tips. This highlights the potential impact of complex fine-scale interactions between root-tip associated fungi and other soil microorganisms for the ectomycorrhizal symbiosis.
A lineage tree-based hidden Markov model quantifies cellular heterogeneity and plasticity
Authors: Mohammadi Farnaz , Visagan Shakthi , Gross Sean M. , Karginov Luka , Lagarde J. C. , Heiser Laura M. , Meyer Aaron S.
Published: November 2022

Individual cells can assume a variety of molecular and phenotypic states and recent studies indicate that cells can rapidly adapt in response to therapeutic stress. Such phenotypic plasticity may confer resistance, but also presents opportunities to identify molecular programs that could be targeted for therapeutic benefit. Approaches to quantify tumor-drug responses typically focus on snapshot, population-level measurements. While informative, these methods lack lineage and temporal information, which are particularly critical for understanding dynamic processes such as cell state switching. As new technologies have become available to measure lineage relationships, modeling approaches will be needed to identify the forms of cell-to-cell heterogeneity present in these data. Here we apply a lineage tree-based adaptation of a hidden Markov model that employs single cell lineages as input to learn the characteristic patterns of phenotypic heterogeneity and state transitions. In benchmarking studies, we demonstrated that the model successfully classifies cells within experimentally-tractable dataset sizes. As an application, we analyzed experimental measurements in cancer and non-cancer cell populations under various treatments. We find evidence of multiple phenotypically distinct states, with considerable heterogeneity and unique drug responses. In total, this framework allows for the flexible modeling of single cell heterogeneity across lineages to quantify, understand, and control cell state switching.
Megashears and hydrothermalism at the Martian crustal dichotomy in Valles Marineris
Authors: Gurgurewicz Joanna , Mège Daniel , Schmidt Frédéric , Douté Sylvain , Langlais Benoit
Published: November 2022

Observations of ancient deep deformation systems on Mars are important for constraining planetary dynamics, as well as to identify potential mineral resources. However, such systems were thought to be unexposed and inaccessible to analysis. Here, we apply structural and hyperspectral analyses, and correlate results with magnetic anomaly patterns, to investigate two large right-lateral brittle-ductile shear zones and fault megabreccia exposed in the deepest parts of Valles Marineris. The shear zones follow the trace of the edge of the Borealis impact basin, thought to represent the planetary dichotomy boundary. We identify hydrothermally altered mafic igneous rocks in the sheared basement. We suggest that the shear system was initiated as basin ring fault system in the pre-Noachian, with further reactivation up until the Hesperian, and may still be a potential source of marsquakes. Hydrothermal circulation through the shear zones may have initiated primary mineralizations which are promising for base and rare metal exploration.
Toward an improved definition of a healthy microbiome for healthy aging
Authors: Ghosh Tarini Shankar , Shanahan Fergus , O’Toole Paul W.
Published: November 2022

The gut microbiome is a modifier of disease risk because it interacts with nutrition, metabolism, immunity and infection. Aging-related health loss has been correlated with transition to different microbiome states. Microbiome summary indices including alpha diversity are apparently useful to describe these states but belie taxonomic differences that determine biological importance. We analyzed 21,000 fecal microbiomes from seven data repositories, across five continents spanning participant ages 18–107 years, revealing that microbiome diversity and uniqueness correlate with aging, but not healthy aging. Among summary statistics tested, only Kendall uniqueness accurately reflects loss of the core microbiome and the abundance and ranking of disease-associated and health-associated taxa. Increased abundance of these disease-associated taxa and depletion of a coabundant subset of health-associated taxa are a generic feature of aging. These alterations are stronger correlates of unhealthy aging than most microbiome summary statistics and thus help identify better targets for therapeutic modulation of the microbiome.
Climate change will redefine taxonomic, functional, and phylogenetic diversity of Odonata in space and time
Authors: Cancellario Tommaso , Miranda Rafael , Baquero Enrique , Fontaneto Diego , Martínez Alejandro , Mammola Stefano
Published: November 2022

Climate change is rearranging the mosaic of biodiversity worldwide. These broad-scale species re-distributions affect the structure and composition of communities with a ripple effect on multiple biodiversity facets. Using European Odonata, we asked: i) how climate change will redefine taxonomic, phylogenetic, and functional diversity at European scales; ii) which traits will mediate species’ response to global change; iii) whether this response will be phylogenetically conserved. Using stacked species distribution models, we forecast widespread latitudinal and altitudinal rearrangements in Odonata community composition determining broad turnovers in traits and evolutionary lineages. According to our phylogenetic regression models, only body size and flight period can be partly correlated with observed range shifts. In considering all primary facets of biodiversity, our results support the design of inclusive conservation strategies able to account for the diversity of species, the ecosystem services they provide, and the phylogenetic heritage they carry in a target ecosystem.
Co-crystals of zwitterionic GABA API's pregabalin and phenibut: properties and application
Authors: Komisarek Daniel , Haj Hassani Sohi Takin , Vasylyeva Vera
Published: November 2022

Structure–property relation in a set of multicomponent drug homo/hetero-chiral crystals is analysed and an improved pregabalin enantiopurification process established.
Heteroatom zeolites with a high content of framework metal sites as Lewis-acid catalysts for the conversion of ethanol–acetaldehyde to 1,3-butadiene
Authors: Jiang Haoxi , Yi Liping , Yang Guochao , Wang Lingtao
Published: November 2022

Heteroatom zeolites with a high content of framework metal sites as Lewis-acid catalysts via improved dissolution–reconstruction strategy.
Ba4FeAgS6: a new antiferromagnetic and semiconducting quaternary sulfide
Authors: Panigrahi Gopabandhu , Yadav Sweta , Jana Subhendu , Ramanujachary K. V. , Niranjan Manish K. , Prakash Jai
Published: November 2022

A new one-dimensional antiferromagnetic and semiconducting quaternary sulfide Ba4FeAgS6 has been synthesized and its physical properties have been investigated in detail.
AIPE-active cationic Ir(iii) complexes for efficient detection of 2,4,6-trinitrophenol and oxygen
Authors: He Ping , Chen Yan , Li Xiao-Na , Yan Ying-Ying , Liu Chun
Published: November 2022

A novel AIPE-active diphenylamino-substituted cationic Ir(iii) complex is highly sensitive to the detection of 2,4,6-trinitrophenol and oxygen.
Accurate determination of rare earth elements in small volumes of porewater from marine sediments by laser ablation solution sampling ICP-MS
Authors: Liao Xiuhong , Zhang Wen , Yang Tao , Hu Zhaochu , Luo Tao , Zeng Xianli , Zhou Lian
Published: November 2022

An accurate method for ultratrace rare earth elements quantification in highly saline water with small volume sample consumption by laser ablation solution sampling ICP-MS.
Bisymmetric coherent acoustic tweezers based on modulation of surface acoustic waves for dynamic and reconfigurable cluster manipulation of particles and cells
Authors: Pan Hemin , Mei Deqing , Xu Chengyao , Han Shuo , Wang Yancheng
Published: November 2022

By regulating coherent SAWs in real time, polystyrene particle and yeast cell clusters can be manipulated to form specific arrays. Moreover, rapid switching, shape regulation, and directional translation among various arrays are implemented.
Additive manufacturing of microstructured reactors for organometallic catalytic reactions
Authors: Otaola Franco , Mottelet Stéphane , Guénin Erwann , Luart Denis , Leturia Mikel
Published: November 2022

A comprehensive methodology for the development of microstructured reactors is proposed, including model conception and fabrication, material characterization, surface activation and performance evaluation of an organometallic reaction.
Green and facile synthesis of silicon-doped carbon dots and their use in detection of Hg2+ and visualization of latent fingerprints
Authors: Li Tingting , Ning Yuxue , Pang Jingyu , Chen Lihua , Zhang Fang , Chai Fang
Published: November 2022

Strategy for the synthesis of Si-CDs and their utility in sensing of Hg2+ and latent fingerprint visualization.
The inherent antibiotic activity of myxobacteria-derived autofluorescent outer membrane vesicles is switched on and off by light stimulation
Authors: Lapuhs Philipp , Heinrich Eilien , Garcia Ronald , Goes Adriely , Frank Nicolas , Bollenbach Lukas , Stibane Veronika , Kuhn Thomas , Koch Marcus , Kiemer Alexandra K. , Müller Rolf , Fuhrmann Kathrin , Fuhrmann Gregor
Published: November 2022

Outer membrane vesicles are small, lipid-based vesicles shed from the outer membrane of Gram-negative bacteria.
Photoinduced halogen-bonding enabled synthesis of oxindoles and isoindolinones from aryl iodides
Authors: Tang Wen-Xin , Chen Kun-Quan , Sun De-Qun , Chen Xiang-Yu
Published: November 2022

A visible-light-induced halogen-bonding enabled synthesis of oxindoles and isoindolinones from aryl halides was developped by using DBU as a suitable XB acceptor.
Organocatalytic cascade nucleophilic/aza-Michael addition reactions: metal-free catalytic strategy for the synthesis of hydantoins
Authors: Xie Lei , Sun Lei , Wu Ping , Wang Zhaoxue , Zhao Chenyi , Wu Lingang , Li Xiaojing , Gao Zhenzhen , Liu Wanxing , Nie Shao-zhen
Published: November 2022

Lewis base-catalyzed cascade nucleophilic/aza-Michael addition reaction ofN-alkoxy β-oxo-acrylamides with isocyanates has been developed to afford various highly functionalized hydantoin derivatives in 80–98% yields under mild reaction conditions.
Ag(i)-catalyzed cyclization of o-alkynylacetophenones facilitated through acetal formation: synthesis of C3-naphthyl indole derivatives
Authors: Ramesh Golla , Srivardhan Valmuri , Balamurugan Rengarajan
Published: November 2022

Synthesis of C3-naphthylindoles has been achieved from o-alkynylacetophenones under acetalization conditions using trimethyl orthoformate and AgOTf.
Morphological and optical investigation of 2D material-based ternary nanocomposite: Bi2O3/MgO/GO synthesized by a co-precipitation technique
Authors: Urooj Ashwa , Rani Malika , Shah Aqeel Ahmad , Aslam Samina , Siddiqui Rabia , Siddiqa Aisha , Neffati R. , Chandio Ali Dad
Published: November 2022

A ternary oxide nanocomposite based on Bi2O3/MgO/GO was prepared using a co-precipitation method taking into consideration of preparing the material for photoconductive device applications.
Design, synthesis, theoretical study, antioxidant, and anticholinesterase activities of new pyrazolo-fused phenanthrolines
Authors: Polo-Cuadrado Efraín , Rojas-Peña Cristian , Acosta-Quiroga Karen , Camargo-Ayala Lorena , Brito Iván , Cisterna Jonathan , Moncada Félix , Trilleras Jorge , Rodríguez-Núñez Yeray A. , Gutierrez Margarita
Published: November 2022

Different synthetic strategies were used to optimize, obtaining a series of compounds derived from the pyrazole-fused phenanthroline system.
Durability and corrosion behaviors of superhydrophobic amorphous coatings: a contrastive investigation
Authors: Ge Yunyun , Cheng Jiangbo , Xue Lin , Zhang Baosen , Zhang Peipei , Cui Xin , Hong Sheng , Wu Yuping , Zhang Xiancheng , Liang Xiubing
Published: November 2022

We present two kinds of superhydrophobic AlNiTi amorphous coatings with concave and convex surface structures. The convex superhydrophobic surface displays higher water-repellence (157.6°), better corrosion resistance, and durability.
Recent advances in the dearomative functionalisation of heteroarenes
Authors: Kratena Nicolas , Marinic Bruno , Donohoe Timothy J.
Published: November 2022

This Perspective outlines the myriad of products that can be obtained by the dearomatisation and functionalization of heteroarene substrates. Complex 3D molecules can often be prepared in one step from simple arene starting materials.
Tuning electrocatalytic water oxidation by MnOx through the incorporation of abundant metal cations
Authors: Melder Jens , Mebs Stefan , Lessing Florian , Dau Holger , Kurz Philipp
Published: November 2022

Preparation and detailed characterization of metal cation doped layered manganese oxides (MyMnOx/CFP). Metal doping leads to tuning of the average manganese oxidation state and an OER performance boost under different pH conditions.
Stochasticity agnostic solution to the AC optimal power flow by recursive bound tightening with top‐down heuristically inducted binary decision trees
Authors: Moutis Panayiotis , Thakar Parth
Published: November 2022

The efficient solution of the AC optimal power flow (OPF) for all cases and electrical grids is not guaranteed. Heuristics, approximations and relaxations have been proposed aplenty, each with pros and cons. This work proposes to solve the AC OPF with binary decision trees (BDTs). The solution starts with the full feasible set of an AC OPF instance, and, iteratively, BDTs tighten the constraints/bounds of that set, to improve the occurring feasible set by the median of the objective function of the preceding set. The medians of the objective function of the progressively tightened feasible sets will converge to the global optimum of the AC OPF. Recent proofs for the estimate performance of top‐down BDT learning heuristics ensure convergence of the method to the global optimum, provided the feasible set is adequately sampled for the BDT training. The recursive implementation of the method and the inductive nature of BDTs may also yield dispatches at multiple optimality levels for the same AC OPF instance, to account for stochastic resources. The performance of the proposed AC OPF solution is assessed over multiple cases by NICTA and the IEEE PES task force on benchmarks for validation of emerging power system algorithms.
Revisiting the thermal ageing on the metallised polypropylene film capacitor: from device to dielectric film
Authors: He Yushuang , Wang Feipeng , Du Guoqiang , Pan Lei , Wang Kaizheng , Gerhard Reimund , Plath Ronald , Rozga Pawel , Trnka Pavel
Published: November 2022

Metallised polypropylene film capacitors (MPPFCs) are widely used in power electronics and are generally degraded by elevated temperatures. This work aims to determine the relationships between the structural changes of MPPFC and the microstructural variations of the PP film during the thermal ageing of MPPFC at 100°C for 38 days. The capacitance of MPPFC has a slight decrease during thermal ageing. However, the breakdown voltage of the MPPFC decreases by 39.4% by the ageing. The partial discharge (PD) number of MPPFC increases linearly with ageing time. The tear‐down analysis of the MPPFC reveals that the molecular structure of the PP film has not been altered but has led to molecular chain scission and the generation of some polar fragments/groups. Meanwhile, the relative permittivity of the PP films rises as the ageing time increases. Moreover, thermal ageing causes the conversion of aluminum to alumina in the metallised electrode, which is hydrophilic for polar groups and leads to an adhesion effect between the metallised electrodes and the PP film. Contact angle measurements prove that the surface hydrophilicity of the PP sample increased after thermal ageing. Therefore, the PD/breakdown voltage in the MPPFC increases/decreases due to the uneven adhesion of the metallised PP film.
Phase‐difference measurement‐based angle of arrival estimation using long‐baseline interferometer
Authors: Doan Van‐Sang , Huynh‐The Thien , Hoang Van‐Phuc , Vesely Jiri
Published: November 2022

This article presents a direction‐finding method based on phase difference measurement for wide‐ranging applications of electronic intelligence. By including three processing steps of rotating, re‐scaling, and rounding of phase plane, the proposed method is able to obtain the actual phase shift of the longest baseline from the ambiguous phase differences measured from incoming signals with low computational cost. The method's performance is analysed and evaluated in terms of angle of arrival (AOA) estimation accuracy and probability of unambiguity by several interferometers of long baselines designed by multiple antenna elements. Consequently, an optimised array configuration of four antenna elements is taken into account to obtain high AOA estimation accuracy via several productive simulations and intensively validated with device measurement in the practical environment. Regarding the simulation of angle estimation accuracy, the proposed method remarkably outperforms two other existing methods, including second‐order difference array and correlative interferometers. In the experimental measurement, high AOA determination performance is achieved with the transmitter located around 35.5 m far from an antenna array and the small average angle estimation error of 1.86° at the direction of 20°. For various directions from −60° to 60° with the steps of 5°, the results satisfy the actual directions of the transmitter with a standard deviation of less than 0.5°.
High-redshift quasars along the main sequence
Authors: Deconto-Machado A. , del Olmo Orozco A. , Marziani P. , Perea J. , Stirpe G. M.
Published: November 2022

Context. The 4D Eigenvector 1 empirical formalism (4DE1) and its main sequence (MS) for quasars has emerged as a powerful tool for organising the diversity among quasar populations, as several key observational measures and physical parameters are systematically changing along it.

Aims. Trends revealed by 4DE1 are very well established to explain all the diverse characteristics seen in low-redshift quasar samples. Nevertheless, the situation is far less clear when dealing with high-luminosity and high-redshift sources. Here, we aim to evaluate the behaviour of our sample of 22 quasars at high redshift (2.2 ≤ z ≤ 3.7) and high luminosity (47.39 ≤ Lbol ≤ 48.36) in the context of the 4DE1.

Methods. Our approach involves studying quasar physics through a spectroscopic exploration of UV and optical emission line diagnostics. We used new observations from the ISAAC instrument at ESO-VLT and primarily from the SDSS to cover the optical and the UV rest-frames, respectively. The emission lines were characterised both via a quantitative parametrisation of the line profiles and a decomposition of the emission line profiles using multicomponent fitting routines.

Results. We provide spectrophotometric properties and line profile measurements for Hβ+[O III]λλ4959,5007, as well as Si IVλ1397+O IV]λ1402, C IVλ1549+He IIλ1640, and the 1900 Å blend (including Al IIIλ1860, Si III]λ1892, and C III]λ1909). For six out of the 22 objects, a significantly blueshifted component on the Hβ profile is present. In 14 out of 22 cases, an Hβ outflowing component associated with [O III] is detected. The majority of [O III]λλ4959,5007 emission line profiles show blueshifted velocities higher than 250 km s−1. We find extremely broad [O III]λλ4959,5007 emission that is comparable to the width of Hβ broad profile in some highly accreting quasars. The [O III]λλ4959,5007 and C IVλ1549 blueshifts show very high amplitudes and a high degree of correlation. The line widths and shifts are correlated for both [O III]λλ4959,5007 and C IVλ1549, suggesting that emission from outflowing gas is providing a substantial broadening effect to both lines. Otherwise, the links between C IVλ1549 centroid velocity at half intensity (c(1/2)), Eddington ratio (L/LEdd), and bolometric luminosity are found to be in agreement with previous studies of high-luminosity quasars.

Conclusions. Our analysis suggests that the behaviour of quasars of very high luminosity all along the main sequence is strongly affected by powerful outflows involving a broad range of spatial scales. The main sequence correlations remain valid at high redshift and high luminosity even if a systematic increase in line width is observed. Scaling laws based on UV Al IIIλ1860 and Hβ emission lines are equally reliable estimators of MBH.
Oxygen and iron in interstellar dust: An X-ray investigation
Authors: Psaradaki I. , Costantini E. , Rogantini D. , Mehdipour M. , Corrales L. , Zeegers S. T. , de Groot F. , den Herder J. W. A. , Mutschke H. , Trasobares S. , de Vries C. P. , Waters L. B. F. M.
Published: November 2022

Understanding the chemistry of the interstellar medium (ISM) is fundamental for the comprehension of Galactic and stellar evolution. X-rays provide an excellent way to study the dust chemical composition and crystallinity along different sight lines in the Galaxy. In this work, we study the dust grain chemistry in the diffuse regions of the ISM in the soft X-ray band (<1 keV). We use newly calculated X-ray dust extinction cross sections obtained from laboratory data in order to investigate the oxygen K and iron L shell absorption. We explore the XMM-Newton and Chandra spectra of five low-mass X-ray binaries (LMXBs) located in the Galactic plane and model the gas and dust features of oxygen and iron simultaneously. The dust samples used for this study include silicates with different Mg:Fe ratios, sulfides, iron oxides, and metallic iron. Most dust samples are in both amorphous and crystalline lattice configuration. We computed the extinction cross sections using Mie scattering approximation and assuming a power-law dust size distribution. We find that the Mg-rich amorphous pyroxene (Mg0.75Fe0.25SiO3) represents the largest fraction of dust towards most of the X-ray sources, namely about 70% on average. Additionally, we find that ~15% of the dust column density in our lines of sight is in metallic Fe. We do not find strong evidence for ferromagnetic compounds, such as Fe3O4 or iron sulfides (FeS, FeS2). Our study confirms that iron is heavily depleted from the gas phase into solids; more than 90% of iron is in dust. The depletion of neutral oxygen is mild, namely of between 10% and 20% depending on the line of sight.
Impact of clustering inside compact tetraquarks
Authors: Sazdjian Hagop
Published: November 2022

Due to the reducibility of tetraquark operators into mesonic clusters, a strong interplay exists in tetraquarks between compact and molecular structures. This issue is studied within an effective field theory approach, where the compact tetraquark is treated as an elementary particle. Under the influence of the coupling to the mesonic clusters, an initially formed compact tetraquark bound state is deformed towards a new structure of the molecular type, having the attributes of a shallow bound state.
Multiquark-Oriented QCD Sum Rules
Authors: Lucha Wolfgang , Melikhov Dmitri , Sazdjian Hagop
Published: November 2022

We propose to increase the factual reliability of descriptions of exotic multiquark hadrons utilizing the approach to bound states of strongly interacting constituents known as QCD sum rules, by allowing exclusively all contributions that potentially bear some relevance for multiquark states to enter the correlation functions that form the main ingredient of this framework. The route to this goal is illustrated for the (presumably least involved) special case of tetraquark states.
Panther — the new thermal neutron time-of-flight spectrometer at the ILL
Authors: Fåk Björn , Rols Stéphane , Manzin Giuliana , Meulien Olivier
Published: November 2022

Panther is a new high-flux medium-resolution direct-geometry thermal-neutron time-of-flight spectrometer at the Institut Laue-Langevin (ILL). It is designed for inelastic neutron-scattering measurements of excitations in condensed matter using single crystals, polycrystalline samples, and liquids. Panther uses double focusing graphite or Cu monochromators, a Fermi chopper, and position-sensitive 3He detectors covering 2 steradians of solid angle. A system of disc choppers and an optional sapphire filter are used to reduce the epithermal neutron background. Thermal neutron background is reduced by a radial oscillating collimator, a beam dump, and an elaborate set of Cd shielding inside the evacuated detector tank. The outside of the tank is covered by a 0.3 m thick layer of borated high-density polyethylene to reduce ambient and cosmic background. The design and performance of the instrument in its current status are described, as well as planned developments.
Broadband Wide-Angle VElocity Selector (BWAVES) neutron spectrometer designed for the SNS Second Target Station
Authors: Mamontov Eugene , Bordallo Heloisa N. , Delaire Olivier , Nickels Jonathan , Peters Judith , Schneider Gerald J. , Smith Jeremy C. , Sokolov Alexei P.
Published: November 2022

A recently proposed wide-angle velocity selector (WAVES) device for choosing the velocity of detected neutrons after they have been scattered by the sample paves the way for inverted geometry neutron spectrometers with continuously adjustable final neutron wavelength. BWAVES broadband inverted geometry spectrometer proposed for the Second Target Station at the Spallation Neutron Source at Oak Ridge National Laboratory is designed using WAVES to simultaneously probe dynamic processes spanning 4.5 decades in time (energy transfer). This makes BWAVES a uniquely flexible instrument which can be viewed as either a quasielasitc neutron scattering (QENS) spectrometer with a practically unlimited (overlapping with the vibrational excitations) range of energy transfers, or a broadband inelastic vibrational neutron spectrometer with QENS capabilities, including a range of accessible momentum transfer (Q) and a sufficiently high energy resolution at the elastic line. The new capabilities offered by BWAVES will expand the application of neutron scattering in ways not possible with existing neutron spectrometers.
Models of recrystallization activated by a diffusion flow of impurities from a thin-film coating with a convection term at the crystal surface: exact solutions
Authors: Savotchenko Sergey , Cherniakov Aleksei
Published: November 2022

Two models of recrystallization are proposed taking into account the convective flux of impurity exchange between the polycrystalline and the thin-film coating. The special boundary modes of recrystallization described by the single-phase and two-phase Stefan problems with the boundary condition at coated surface containing the convective term. The exact solutions of the formulated problems corresponding to the grain-boundary concentration of impurities are obtained. The detail theoretical analysis focused on the third type problem shows that the concentration of impurities and the width of the recrystallized layer increase with an increase in the annealing time. An increase in intensity of impurity exchange between the polycrystalline and the coating promotes an increase in the width of the recrystallized layer. The recrystallization front position increases with an increase in the surface concentration of impurities and it decreases with an increase in the intensity of the impurity flux from the surface. The rate of recrystallization kinetics increases with an increase in the intensity of impurity exchange between the polycrystalline and the coating.
Dexmedetomidine in Psychiatry: Repurposing of its Fast-Acting
Anxiolytic, Analgesic and Sleep Modulating Properties
Authors: Bosch Oliver G. , Dornbierer Dario A. , Bavato Francesco , Quednow Boris B. , Landolt Hans-Peter , Seifritz Erich
Published: November 2022

Drug repurposing is a strategy to identify new indications for already approved
drugs. A recent successful example in psychiatry is ketamine, an anesthetic drug
developed in the 1960s, now approved and clinically used as a fast-acting
antidepressant. Here, we describe the potential of dexmedetomidine as a
psychopharmacological repurposing candidate. This
α2-adrenoceptor agonist is approved in the US and Europe for
procedural sedation in intensive care. It has shown fast-acting inhibitory
effects on perioperative stress-related pathologies, including psychomotor
agitation, hyperalgesia, and neuroinflammatory overdrive, proving potentially
useful in clinical psychiatry. We offer an overview of the pharmacological
profile and effects of dexmedetomidine with potential utility for the treatment
of neuropsychiatric symptoms. Dexmedetomidine exerts fast-acting and robust
sedation, anxiolytic, analgesic, sleep-modulating, and anti-inflammatory
effects. Moreover, the drug prevents postoperative agitation and delirium,
possibly via neuroprotective mechanisms. While evidence in animals and humans
supports these properties, larger controlled trials in clinical samples are
generally scarce, and systematic studies with psychiatric patients do not exist.
In conclusion, dexmedetomidine is a promising candidate for an experimental
treatment targeting stress-related pathologies common in neuropsychiatric
disorders such as depression, anxiety disorders, and posttraumatic stress
disorder. First small proof-of-concept studies and then larger controlled
clinical trials are warranted in psychiatric populations to test the feasibility
and efficacy of dexmedetomidine in these conditions.
Skin-to-Skin Contact for Transferring Preterm Infants from the Delivery Room to the Neonatal Intensive Care Unit Is Promising Despite Moderate Heat Loss during the Procedure
Authors: Carneiro Laure , Al Sarout Safaa , Jeanneaud Carole , Clenet Nolwenn , Favrais Geraldine
Published: November 2022

Objective The principal aim of this prospective observational study was to assess the feasibility of skin-to-skin contact (SSC) with fathers during the transfer of preterm infants from the delivery room to the neonatal intensive care unit (NICU) in comparison with incubator transfers.

Study Design The study population comprised preterm singletons born between May and December 2019 in our maternity ward who did not require invasive ventilation. Physiological parameters (axillary temperature, heart rate, and fraction of inspired oxygen) of the newborns were recorded at prespecified steps during the transfers. The impact of the transfer mode on early blood glucose level, blood gas, and neonatal morbidities and mortality and the delay in the first SSC in the NICU and breastfeeding implementation and maintenance were also analyzed.

Results Twenty-eight preterm infants were transferred in incubators, and 29 infants were transferred using SSC. The SSC transfer induced heat loss (mean, −0.45°C; standard deviation [SD], 0.58). However, the decrease in temperature was similar to that observed during transfer in the incubator (mean, −0.30°C; SD, 0.49; p = 0.3). The transfer using SSC was not an independent factor associated with hypothermia at admission in the NICU (adjusted odds ratio, 2.6 [0.68–9.75]; p = 0.16). Neonatal morbidities and mortality were similar regardless of the transfer mode. The SSC transfer promoted early SSC in the neonatal unit (median hour [range], incubator 26 [2–126] vs SSC 13 [1–136], p = 0.03) and breastfeeding at discharge (incubator 35.7% vs SSC 69%, p = 0.01).

Conclusion The SSC transfer of preterm infants was feasible and promoted earlier SSC and breastfeeding. Nevertheless, the SSC transfer, like the transfer in the incubator, induced moderate heat losses that exacerbated hypothermia at admission in the NICU. The improvement of thermal conservation during infant positioning and the continuation of SSC in the unit could help in preventing hypothermia.

Key Points
Gastric peroral endoscopic myotomy versus surgical pyloromyotomy/pyloroplasty for refractory gastroparesis: systematic review and meta-analysis
Authors: Aziz Muhammad , Gangwani Manesh Kumar , Haghbin Hossein , Dahiya Dushyant Singh , Sohail Amir Humza , Kamal Faisal , Lee-Smith Wade , Adler Douglas G.
Published: November 2022

Background and study aims Gastric per-oral endoscopic myotomy (G-POEM) has been recently compared with surgical techniques (i. e. pyloromyotomy and pyloroplasty) for managing patients with refractory gastroparesis. Given the varying results, we performed a systematic review and meta-analysis of available studies to assess the safety and efficacy of each technique.

Patients and methods A comprehensive review of the literature using the following databases was undertaken through July 29, 2022: MEDLINE, Embase, Web of Science, KCI – Koran Journal index, Global Index Medicus, and Cochrane. Comparative studies including case-control, cohort and randomized controlled trials (RCTs) were included. Random effects model using DerSimonian laird approach was used to compare outcomes. Relative risk (RR) and mean difference (MD) were calculated for binary and continuous outcomes respectively.

Results A total of four studies with 385 patients (216 in the G-POEM group and 169 in the surgical group were included. The mean age was 46.9 (± 3.41) and 46.2 (± 0.86) and the female proportion was 79.6 % and 74.0 % for the G-POEM and surgery group respectively. The mean procedural time (MD: –59.47 mins, P < 0.001) and length of hospital stay (MD: –3.10 days, P < 0.001) was significantly lower for G-POEM compared to surgery. The post procedure GCSI score (MD: –0.33, P = 0.39) and reduction in GCSI score preoperatively and postoperatively (MD: 0.27, P = 0.55) was not significantly different.

Conclusions G-POEM appears promising as it may provide a cost-effective approach for managing refractory gastroparesis compared to surgical techniques. RCTs are needed to further confirm these results.
Platelet Function Testing: Update and Future Directions
Authors: Larsen Julie Brogaard , Hvas Anne-Mette , Hojbjerg Johanne Andersen
Published: November 2022

Platelets play a key role in maintaining normal hemostasis and are also recognized as partners in the development of arterial thrombosis. Today, platelet function testing is used for very different clinical purposes; first, for investigation of platelet dysfunction in acute bleeding and diagnosis of platelet disorders in patients with long-lasting bleeding tendency, and second, for testing the efficacy of antiplatelet therapy in patients with increased thromboembolic risk. Moreover, it has been discussed whether platelet function testing can be used for prediction of bleeding risk (e.g., prior to major surgery). Ever since light transmission aggregometry was introduced, laboratories around the world have worked on testing platelet function, and during the last decades a wide range of new methods has emerged. Besides the clinical utility of platelet function testing, the present review summarizes the test principles and advantages and disadvantages of the different methods, depending on the purpose for which it is to be used. A critical step in investigation of platelet function is the preanalytical factors that can substantially affect test results. Therefore, this review also provides an overview of preanalytical variables that range from patient-related factors such as smoking, coffee, and exercise prior to blood sampling to selection of anticoagulant, needle gauge, and time from blood sampling to analyses. Finally, this review outlines further perspectives on platelet function testing for clinical practice and for research purposes.
Fetal Open Surgery for Occipital Encephalocele: First Experience in a Tertiary Public Hospital in Brazil
Authors: Caldas João Victor Jacomele , Moron Antonio Fernandes , Pares David Baptista da Silva , Cavalheiro Sérgio , Suriano Ítalo Capraro , Araujo Júnior Edward
Published: November 2022

Occipital encephalocele is a rare neural tube defect characterized by an opening in the occipital bone, resulting in herniation of meninges and brain tissue. Current treatment consists of surgical repair in the postnatal period. The main objective of intrauterine surgery for encephalocele is to decrease/stop the progression of the brain herniation and reversal of microcephaly, contributing to better perinatal outcomes. We reported the first experience of a fetal open surgery for occipital encephalocele in a Brazilian Public Health Service. The surgery took place with gestational age of 27 + 2 weeks of pregnancy. Careful dissection was performed between the skin and the dura that herniated through the bone defect, and the redundant tissue was removed and the dura was opened for access to neural tissue. Cesarean section was indicated prematurely at 34 + 4 weeks due to significant thinning of the myometrial wall with risk of uterine rupture. The newborn was discharged from the neonatal intensive care unit at 21 days after delivery and from the hospital at 30 days in good conditions. Fetal open surgery for encephalocele is still an experimental therapy with maternal–fetal risks; however, the postnatal follow-up is critical for the assessment of the real benefits of this surgery.
Agon and Apron: hybridizing gender by “sportifying” cooking in MasterChef USA
Authors: Grindstaff Laura , Grosglik Rafi
Published: November 2022

Competition is fundamental to American life, and sport is the cultural institution most closely linked to organized competition in the U.S. Historically, sport has been a male preserve. At the same time, the structures, practices, and iconography of sports have infiltrated a variety of social fields and institutions less obviously dominated by men—a process known as “sportification.” Reality programing is one such field. In this paper, we analyze forty episodes spanning nine seasons of the reality showMasterChef USAto explore the gendered implications of the sportification of cooking.MasterChef USAharnesses competition, metaphorized as sport, to transform (feminine) cooks into (masculine) chefs. In the language of Greek mythology, the heroism of the agon meets the mundanity of the apron. The show not only effectively “softens” sport and “hardens” cooking, it also hybridizes traditional gender difference itself as the cook-chef distinction animates and destabilizes boundaries between home and work, amateurs and professionals, the ordinary and the elevated. However, the hybridization of gender has limits and is not equally balanced between masculine and feminine poles—and the imbalance is where gender inequality resides.
Extending the reach of quantum computing for materials science with machine learning potentials
Authors: Schuhmacher Julian , Mazzola Guglielmo , Tacchino Francesco , Dmitriyeva Olga , Bui Tai , Huang Shanshan , Tavernelli Ivano
Published: November 2022

Solving electronic structure problems represents a promising field of applications for quantum computers. Currently, much effort is spent in devising and optimizing quantum algorithms for near-term quantum processors, with the aim of outperforming classical counterparts on selected problem instances using limited quantum resources. These methods are still expected to feature a runtime preventing quantum simulations of large scale and bulk systems. In this work, we propose a strategy to extend the scope of quantum computational methods to large scale simulations using a machine learning potential trained on quantum simulation data. The challenge of applying machine learning potentials in today’s quantum setting arises from the several sources of noise affecting the quantum computations of electronic energies and forces. We investigate the trainability of a machine learning potential selecting various sources of noise: statistical, optimization, and hardware noise. Finally, we construct the first machine learning potential from data computed on actual IBM Quantum processors for a hydrogen molecule. This already would allow us to perform arbitrarily long and stable molecular dynamics simulations, outperforming all current quantum approaches to molecular dynamics and structure optimization.
A Gaussian jump process formulation of the reaction–diffusion master equation enables faster exact stochastic simulations
Authors: Subic Tina , Sbalzarini Ivo F.
Published: November 2022

We propose a Gaussian jump process model on a regular Cartesian lattice for the diffusion part of the Reaction–Diffusion Master Equation (RDME). We derive the resulting Gaussian RDME (GRDME) formulation from analogy with a kernel-based discretization scheme for continuous diffusion processes and quantify the limits of its validity relative to the classic RDME. We then present an exact stochastic simulation algorithm for the GRDME, showing that the accuracies of GRDME and RDME are comparable, but exact simulations of the GRDME require only a fraction of the computational cost of exact RDME simulations. We analyze the origin of this speedup and its scaling with problem dimension. The benchmarks suggest that the GRDME is a particularly beneficial model for diffusion-dominated systems in three dimensional spaces, often occurring in systems biology and cell biology.
Pore-scale study of mineral dissolution in heterogeneous structures and deep learning prediction of permeability
Authors: Wang Zi , Chen Li , Wei Hangkai , Dai Zhenxue , Kang Qinjun , Tao Wen-Quan
Published: November 2022

Reactive transport processes in porous media with dissolution of solid structures are widely encountered in scientific and engineering problems. In the present work, the reactive transport processes in heterogeneous porous structures generated by Monte Carlo stochastic movement are simulated by using the lattice Boltzmann method. Six dissolution patterns are identified under different Peclet and Damkohler numbers, including uniform pattern, hybrid pattern, compact pattern, conical pattern, dominant pattern, and ramified pattern. Particularly, when Peclet and Damkohler numbers are larger than 1, the increase in the heterogeneity rises the chance of preferential channel flow in the porous medium and thus intensifies the wormhole phenomena, leading to higher permeability. The pore-scale results also show that compared with the specific surface area, the permeability is more sensitive to the alteration of the structural heterogeneity, and it is challenging to propose a general formula between permeability and porosity under different reactive transport conditions and structural heterogeneity. Thus, deep neural network is employed to predict the permeability–porosity relationship. The average value of mean absolute percentage error of prediction of 12 additional permeability–porosity curves is 6.89%, indicating the promising potential of using deep learning for predicting the complicated variations of permeability in heterogeneous porous media with dissolution of solid structures.
Effects of B and In on the band structure of BGa(In)As alloys
Authors: Meng Qian , El-Jaroudi Rasha H. , White R. Corey , Dey Tuhin , Reza M. Shamim , Bank Seth R. , Wistey Mark A.
Published: November 2022

Highly mismatched semiconductor alloys (HMAs) offer unusual combinations of bandgap and lattice constant, which are attractive for myriad applications. Dilute borides, such as BGa(In)As, are typically assumed to be HMAs. BGa(In)As can be grown in higher alloy compositions than Ga(In)NAs with comparable bandgaps, potentially enabling routes to lattice-matched telecom lasers on Si or GaAs. However, BGa(In)As remains relatively unexplored, especially with large fractions of indium. Density functional theory with HSE06 hybrid functionals was employed to study BGaInAs with 4%–44% In and 0%–11% B, including atomic rearrangement effects. All compositions showed a direct bandgap, and the character of the lowest conduction band was nearly unperturbed with the addition of B. Surprisingly, although the bandgap remained almost constant and the lattice constant followed Vegard's law with the addition of boron, the electron effective mass increased. The increase in electron effective mass was higher than in conventional alloys, though smaller than those characteristics of HMAs. This illustrates a particularly striking finding, specifically that the compositional space of BGa(In)As appears to span conventional alloy and HMA behavior, so it is not well-described by either limit. For example, adding B to GaAs introduces additional states within the conduction band, but further addition of In removes them, regardless of the atomic arrangement.
Band valley modification under strain in monolayer WSe2
Authors: Tran Thi Nhan , Dang Minh Triet , Tran Quang Huy , Luong Thi Theu , Dinh Van An
Published: November 2022

We study the band valley modification induced by isotropic strain in monolayer WSe2 using the non-local van der Waals density functionals theory including the spin–orbit coupling effect. The dominant contributions of orbitals to the band extrema, spin splitting, and exciton diversity in monolayer WSe2 are visually displayed. The vertical shift of the d and p partial orbitals of W and Se atoms, respectively, at band edges under strain results in a notable reduction of the bandgap. Under tensile strain, the deformations of the band valleys lead to an additional appearance of optical excitons and the disappearance of momentum excitons. Therefore, the experimental observations of the changes in the radiation spectra such as the redshift of A and B excitons, blueshift of C and D excitons, enhancement of intensity, localization, and symmetrization of the exciton resonances can be explained thoroughly. Under compression, the band valley modification may lead to an additional appearance of momentum excitons and the disappearance of optical excitons. The compression is predicted to cause the blueshift of A and B excitons while it brings the redshift to C and D excitons. An asymmetric broadening and intensity de-enhancement of the exciton resonances are also found when a compression strain is applied. The modification of the band valleys can be explained by the enhancement/reduction of hybridization between orbitals under strain. These results offer new perspectives to comprehend the appearance/disappearance of the excitons in monolayer transition metal dichalcogenide materials upon mechanical perturbation.