bluuebunny/crossref_metadata_2025 huggingface dataset:
Rheumatoide Arthritis
Authors: Lehmann Julia , Kyburz Diego
Published: January 2023

Zusammenfassung. Die Rheumatoide Arthritis (RA) ist die häufigste entzündliche Gelenkerkrankung mit einer Prävalenz von 1% weltweit. Die Krankheitsentstehung ist durch ein komplexes Zusammenspiel von genetischen, epigenetischen und Umwelt-Faktoren bestimmt, das noch ungenügend bekannt ist. Charakteristisch ist die Entwicklung von Synovitiden von kleinen und grossen Gelenken in einem symmetrischen Muster. Bei der Mehrheit der Patienten finden sich im Blut für RA-spezifische Autoantikörper. Als Folge des Entzündungsprozesses entstehen destruierende Gelenkveränderungen. Eine frühe Diagnosestellung und Einleitung einer Therapie ist deshalb entscheidend. «Disease-modifying anti-rheumatic drugs» (DMARD) können den Verlauf der Erkrankung beeinflussen und sollten baldmöglichst eingesetzt werden. Die Einführung von hochwirksamen Biologika und neuerdings der Signalübermittlungshemmer erlaubt es heute in den meisten Fällen einen schweren Krankheitsverlauf zu verhindern, mögliche Risiken der Medikamente müssen jedoch beachtet werden.
Die septische Arthritis
Authors: Frank Florian A. , Peduzzi Neris , Brugger Robin , Morgenstern Mario , Cadosch Dieter , Clauss Martin
Published: January 2023

Zusammenfassung. Gelenkinfektionen stellen einen orthopädischen Notfall dar. Eine verzögerte Diagnose oder Behandlung kann zu schweren Schädigungen im betroffenen Gelenk führen. Zudem stellt die Abgrenzung zu anderen entzündlichen Arthritiden eine Herausforderung dar. Um sowohl eine Verzögerung der Therapie als auch eine Überbehandlung beziehungsweise vorschnelle Operation zu vermeiden, ist die frühzeitige, interdisziplinäre Kooperation zur Planung von Diagnostik und Therapie unerlässlich. Die rechtzeitige Zuweisung in ein Zentrum, welches auf muskuloskelettale Infektionen spezialisiert ist, ist zu empfehlen. Abstriche oder probatorische Antibiotikagabe verfälschen und verzögern die Diagnostik und sollten daher nicht durchgeführt werden.
Parenting Daughters Does Not Increase Monetary Prosocial Behavior
Authors: Leder Johannes , Niszczota Paweł
Published: January 2023

Abstract. Prior work suggests that parenting daughters makes the preferences of men more in line with those of women. We use behavior in a dictator game as a measure of pure social preferences to test whether parenting daughters increases prosociality, specifically charitable giving. Data are sourced from the German Socio-Economic Panel, where 1,461 participants decided how to split a 50€ endowment between themselves and (separately) a needing domestic or foreign recipient. Our results suggest that parenting daughters does not make men (nor women) more prosocial. The findings remain null across different operationalizations and analytical procedures.
Even a Blind Chicken Sometimes Finds a Grain of Corn—In My Case in Space
Authors: Pellinen‐Wannberg Asta
Published: January 2023

Sometimes you need to take strategic risks even though you cannot know in advance where they will lead. I left my comfortable city life in Helsinki for a PhD position in space physics far away in the Arctic. The first part of the title of this paper is a compliment—originally a German proverb—a throwaway comment from a professor in connection with my decision. Good luck also helps. When I was appointed as a university lecturer, I did not have a clue about a new law in Sweden opening the possibility for promotion of suitably qualified lecturers to professorships. Taking risks have several times been to my advantage. Even my most important discovery, meteor head echoes, was the result of a risky idea for observing sporadic E‐layers. Instead, we got the first direct signals from the plasma coma around the very fast small grains entering from space into Earth's atmosphere monitored with a high‐power large‐aperture (HPLA) radar. In addition to my research activities, I have been interested in equal opportunities and gender issues. The many twists along my way have enriched my knowledge capital. At the top of my career, sitting in decision‐making bodies I finally learned and can now, afterward, reveal some secrets about how things work.
Hydrological Model Adaptability to Rainfall Inputs of Varied Quality
Authors: Wang Jiao , Zhuo Lu , Han Dawei , Liu Ying , Rico‐Ramirez Miguel Angel
Published: January 2023

Numerous studies have evaluated the reliability and hydrologic utility of various rainfall data sets through hydrological modeling. However, the calibration of hydrological models compensates for errors in rainfall inputs. The drivers, conditions, and factors affecting the calibration of hydrological models given the accuracy of rainfall inputs are not well understood. Here, we explore hydrological model adaptability to rainfall inputs of varied quality and its potential mechanisms. Twenty‐eight rainfall products from multiple sources are collected for a headwater catchment in the Southern United States. These rainfall data sets include measurements from rain gauges, weather radars, satellites, reanalysis products, and Weather Research and Forecasting model simulations. Such rainfall data sets with varied errors are used to independently calibrate a widely used conceptual Xin'anjiang (XAJ) hydrological model. Results suggest that the hydrological model can often adapt well to two scenarios of inaccurate rainfall inputs producing high‐performance streamflow simulations. This adaptive ability is controlled by an adaptable threshold of the overall bias of the rainfall inputs. Moreover, hydrological model adaptability to rainfall inputs is further influenced by how event‐based rainfall bias shapes the overall rainfall bias, especially from those of heavy rainstorms. The hydrological model can adapt to those rainfall inputs that contain important information content for model calibration. Notably, the adaptability to rainfall inputs of the XAJ model is mainly controlled by a bias reduction through adjustment of evapotranspiration and soil moisture storage, yielding satisfactory effective rainfall. The study quantitatively sheds new light on hydrological model adaptability to rainfall input quality.
Development of gut mycobiome in infants and young children: a prospective cohort study
Authors: Turunen Jenni , Paalanne Niko , Reunanen Justus , Tapiainen Terhi , Tejesvi Mysore V.
Published: January 2023

Background

The composition of the gut fungal microbiome, mycobiome, is likely associated with human health. Yet, the development of gut mycobiome is poorly understood in infants and children. Here we investigate how perinatal events influence the development of gut mycobiome.

Methods

In this prospective cohort study of 140 infants, we used ITS gene sequencing of fecal samples from birth to the age of 18 months. We compared gut mycobiome composition according to delivery mode and exposure to intrapartum antibiotics during vaginal delivery.

Results

At birth, gut mycobiome were dominated by the genus Candida, at 6-month stool samples by Malassezia and Cystofilobasidium, and the 18-month stool samples by Trichosporon and unidentified fungi. Perinatal factors altered mycobiome. At 18 months, gut mycobiome of infants born vaginally consisted mostly of Trichosporon (32%) and unidentified fungi (31%), while those born via Cesarean section delivery samples had mycobiome dominated by Saccharomyces (50%). At the age of 18 months, those exposed to intrapartum antibiotics had mycobiome dominated by Trichosporon (66%) not seen in those unexposed to antibiotics.

Conclusions

Delivery mode and exposure to intrapartum antibiotic prophylaxis were markedly associated with gut mycobiome composition from birth to 18 months of age.

Impact

The composition of the gut mycobiome is likely associated with human health. Yet, the development of gut mycobiome is poorly understood in infants and children.

In this prospective cohort study, delivery mode and exposure to intrapartum antibiotic prophylaxis were markedly associated with gut mycobiome composition from birth to 18 months of age.

The impact of intrapartum antibiotic prophylaxis on fungal microbiome in vaginally born infants, previously shown to influence gut bacteriome composition, may be explained by the interaction between bacteria and fungi.

Gut mycobiome composition likely deserves further investigation in relation to gut microbiome and health in children.
Squid/synthetic polymer double-network gel: elaborated anisotropy and outstanding fracture toughness characteristics
Authors: Ohmura Shou , Nakajima Tasuku , Yoshida Masahiro , Gong Jian Ping
Published: January 2023

The hierarchical anisotropy of a biotissue plays an essential role in its elaborate functions. To mimic the anisotropy-based functions of biotissues, soft and wet synthetic hydrogels with sophisticated biotissue-like anisotropy have been extensively explored. However, most existing synthetically manufactured anisotropic hydrogels exhibit fundamental anisotropy and poor mechanical toughness characteristics. In this paper, natural/synthetic hybrid double-network (DN) hydrogels with hierarchical anisotropy and high toughness characteristics are reported. These DN gels are prepared directly by using a squid mantle as an anisotropic soft bioproduct for the primary network and polyacrylamide (PAAm) as a synthetic polymer for the secondary network. The obtained squid/PAAm DN gel maintains the complex orientation of the muscle fibers of the squid mantle and exhibits anisotropic, enhanced mechanical properties and excellent fracture resistance due to its unique composite structure. This hybrid strategy provides a general method for preparing hydrogels with elaborated anisotropy and determining functions derived from the anisotropy.
The effects of spin-orbit coupling on optical properties of monolayer $$\text {MoS}_{2}$$ due to mechanical strains
Authors: Rezania H. , Abdi M. , Astinchap B. , Nourian E.
Published: January 2023

We have studied the optical conductivity of a quasi two-dimensional $$\text {MoS}_{2}$$

MoS
2

in the presence of external magnetic field and spin-orbit coupling. Specially, we address the frequency dependence of optical conductivity due to spin-orbit interaction. Using linear response theory the behavior of optical conductivity has been obtained within Green’s function method. We have also considered the effects of uniaxial and biaxial in-plane strain on the optical absorption of $$\text {MoS}_{2}$$

MoS
2

layer. In the absence of external magnetic field with negative uniaxial strain parameter, optical conductivity includes Drude weight at zero frequency limit while Drude weight vanishes for $$\text {MoS}_{2}$$

MoS
2

layer under positive uniaxial strain. Our results show that the increase of uniaxial positive strain parameter causes to move the position peak to the higher frequencies. In contrast to uniaxial strain case, the Drude weight in optical conductivity appears at positive biaxial strain value 0.15. Also we have studied the effects of magnetic field, electron doping, hole doping in the presence of spin-orbit coupling on frequency dependence of optical conductivity of $$\text {MoS}_{2}$$

MoS
2

in details. The magnetic field dependence of optical absorption shows a monotonic decreasing behavior for each value of temperature in the absence of strain parameter.
Crystal lattice defects in nanocrystalline metacinnabar in contaminated streambank soils suggest a role for biogenic sulfides in the formation of mercury sulfide phases
Authors: Koenigsmark Faye , Chiu Michelle , Rivera Nelson , Johs Alexander , Eskelsen Jeremy , Leonard Donovan , Robertson Boakai K. , Szynkiewicz Anna , Derolph Christopher , Zhao Linduo , Gu Baohua , Hsu-Kim Heileen , Pierce Eric M.
Published: January 2023

At mercury (Hg)-contaminated sites, streambank erosion can act as a main mobilizer of Hg into nearby waterbodies.
Supersensitive detection of single-histamine molecule on nanoplates by turn-on small molecule fluorescence sandwich immunoassay
Authors: Lee Seungah , Lee Junghwa , Kang Seong Ho
Published: January 2023

Turn-on small molecule fluorescence sandwich immunoassay.
Optochemical control of Cu(i) homeostasis in mammalian cells
Authors: Pain Pritam Kumar , Palit Dipanwita , Shegane Meenakshi , Singh Rajnish Pratap , Manna Debasish
Published: January 2023

A simple and efficient system for maintaining Cu(i) concentration spatiotemporally.
Multicomponent solid forms of antibiotic cephalexin towards improved chemical stability
Authors: Fayaz T. K. S. , Palanisamy Vasanthi , Sanphui Palash , Chernyshev Vladimir
Published: January 2023

Chemical stability of antibiotic cephalexin was improved by 2-fold in acidic medium using crystal engineering approach.
Modeling Monte Carlo simulation on photon regeneration effects of perovskite FAPbI3 for photovoltaic applications
Authors: Xu Hengbin , Wang Xiangfu
Published: January 2023

A new approach based on the conventional Monte Carlo method is proposed that can be used to simulate photon regeneration effects in perovskite solar cells (PSCs), screen high-efficiency PSCs and determine the values of material parameters.
Magnetotransport and magnetic properties of Cr-modified Mn2Sb epitaxial thin films
Authors: Chen Ting-Wei , Li Shuang-Shuang , Tang Fang , Ying Jing-Shi , Zhang Ying , Wang Zhao-Cai , Zhang Shu-Juan , Luo Fu-Sheng , Chen Lei , Fang Yong , Zheng Ren-Kui
Published: January 2023

Mn2−xCrxSb2 epitaxial thin films were grown on perovskite oxide single-crystal substrates using the molecular beam epitaxy technique. A magnetic phase diagram has been established for Mn2−xCrxSb2 films in the low doping region.
Impact of annealing temperature on the remanent polarization and tunneling electro-resistance of ferroelectric Al-doped HfOx tunnel junction memory
Authors: Kim Jihyung , Kwon Osung , Lim Eunjin , Kim Dahye , Kim Sungjun
Published: January 2023

The ferroelectric characteristics of aluminum-doped hafnium oxide-based MFM ferroelectric tunneling junction capacitors with different annealing temperatures are investigated.
Electrocatalytic oxygen reduction with cobalt corroles bearing cationic substituents
Authors: Gao Yimei , Lei Haitao , Bao Zijia , Liu Xinrong , Qin Lingshuang , Yin Zhiyuan , Li Huiyuan , Huang Shu , Zhang Wei , Cao Rui
Published: January 2023

A cobalt corrole bearing anortho-cationic group shows high activity and selectivity for the four-electron reduction of O2in aqueous solution.
Topological data analysis of vortices in the magnetically-induced current density in LiH molecule
Authors: Olejniczak Małgorzata , Tierny Julien
Published: January 2023

An automatic approach based on topological data analysis extracts axial (blue) and toroidal (green) vortices in magnetically-induced current density as specific sub-sets of the separatrices (gray curves) of the Morse-Smale complex of theΩindex.
Gaseous and soil OCPs and PCBs along the Indus River, Pakistan: spatial patterns and air–soil gradients
Authors: Sohail Muhammad , Musstjab Akber Shah Eqani Syed Ali , Ilyas Shazia , Bokhari Habib , Ali Nadeem , Podgorski Joel E. , Muhammad Shafi , Adelman Dave , Lohmann Rainer
Published: January 2023

Results of this study indicate the contribution of regional as well local sources towards long range atmospheric transport (LRAT) of persistent organic pollutants (POPs) to the colder areas of Pakistan, where these act as a secondary source of POPs.
The structural changes and sodium storage in the carbon phase of cobalt sulfide/carbon composites
Authors: Wang Yaoyao , Shen Hanting , Zhao Dan , Li Zhong , Zhao Hanqing
Published: January 2023

The abundant active sites on the surface of carbon materials contribute greatly to the sodium storage capacity of the Co4S3/carbon composite.
Transition metal-free electrochemical fluorotrifluoromethylation of Styrenes
Authors: Lu Yi , Liu Zhirui , Liu Chao , Wu Yunpeng , Li Lu , Liu Siyuan , Wang Hong , Gao Wei , Liu Zhenxian , Chen Jianbin
Published: January 2023

An environmentally friendly electrochemical fluorotrifluoromethylation of styrenes is developed using CF3SO2Na and Et3N·3HF as the F-containing donor reagents. This synthetic strategy features step economy and sustainability.
Photoelectrochemical reduction of CO2 catalyzed by a 3D core–shell NiMoO4@ZnO heterojunction with bicentre at the (111) plane and thermal electron assistance
Authors: Cao Youzhi , Wei Yan , Wan Wenrui , Liu Chunyan , Zhuang Changwan , Gong Can , Nan Linhong , Zhang Qiaolan , Gao Hong , Chen Jiazang , Jing Huanwang
Published: January 2023

The new mechanism of PEC reduction of CO2 on the bicentric catalyst is proven by DFT calculations and verified by the operando FTIR spectra, in which, the important intermediate of *OCH2 could connect each other for C2 products.
A hole injection monolayer enables cost-effective perovskite light-emitting diodes
Authors: Zhang Congyang , Mariotti Silvia , Ono Luis K. , Ding Chenfeng , Mitrofanov Kirill , Zhang Caiyi , Yuan Shuai , Ji Penghui , Zhang Jiahao , Wu Tianhao , Kabe Ryota , Qi Yabing
Published: January 2023

Cost-effective fabrication of efficient metal halide perovskite light emitting diodes are realized by using a hole injection monolayer, which is demonstrated to be highly effective for hole injection and radiative recombination.
Theoretical study of phenylbismuth anion as a blueprint for main-group single-molecule magnets
Authors: Mansikkamäki Akseli
Published: January 2023

The phenylbismuth anion can be used as a functional core in the design of purely main-group single-molecule magnets with record-high effective barriers for the reversal of magnetization.
Fonctionnaliser le verre pour de nouvelles propriétés optiques
Authors: Cardinal Thierry , Lancry Matthieu , Canioni Lionel , Poumellec Bertrand , Blanc Wilfried
Published: January 2023

Si le verre possède de nombreux atouts, ses propriétés optiques sont parmi les plus remarquables. Sa transparence et son indice de réfraction ont longtemps été reliés exclusivement à sa composition globale. Cependant, la structuration des propriétés optiques en surface ou au coeur du verre, à l’échelle micro ou nanométrique, connait un engouement particulier ces dernières années.

Nous nous intéressons dans cet article à la structuration multidimensionnelle des verres par des impulsions lasers ultracourtes ou par l’insertion de nanoparticules au sein de fibres optiques. Cette approche mène à de nouvelles applications en photonique, mais aussi en optofluidique, optomécanique, micromoulage d’optiques ou encore pour le stockage optique pérenne d’informations.
Reverse Peroneal Artery Flap—A Workhorse Flap for Reconstruction of Large, Distal Defects of Ankle and Foot
Authors: Palukuri Lakshmi , Ireni Raja Kiran Kumar Goud , Jabbar Faiyaz Abdul , Nair Shaleena Sukumaran , Jambula Pranav Reddy , Kommu Vijaybabu
Published: January 2023

Background Reconstruction of large foot and ankle defects is a difficult task due to less available local soft tissue and more critical from functional point of view. To overcome the limitations associated with locoregional flaps and free flaps, reverse peroneal artery (RPA) flap was selected and its usefulness in reconstruction of distal large defects of the ankle and foot and its complications were studied.

Materials and Methods This is a prospective observational study done in 20 patients treated as cohort within 2 years and 8 months from January 2018 to August 2020. Large defects of foot and ankle were reconstructed with RPA flap and evaluated for its usefulness. Three cases were evaluated with computed tomography angiography postoperatively, to assess the vascular pattern.

Conclusion RPA flap is a versatile and very reliable flap for the reconstruction of large and distal defects of foot and ankle. It is safely done in children and in acute trauma without any major complications.
Convergence from power-law to logarithm-law in nonlinear fractional Schrödinger equations
Authors: An Xiaoming , Yang Xian
Published: January 2023

In this paper, we show a connection between fractional Schrödinger equations with power-law nonlinearity and fractional Schrödinger equations with logarithm-law nonlinearity. We prove that ground state solutions of power-law fractional equations, as p → 2+, converge to a ground state solution of logarithm-law fractional equations. In particular, we provide a new proof to the existence of a ground state of logarithm-law fractional Schrödinger equations.
Sheath near a negatively biased electron-emitting wall in an ion-beam-plasma system and its implication to experimental measurement
Authors: Li Jing-Ju , Ma J. X.
Published: January 2023

In the previous experiment by Li et al., [Phys. Plasmas 19, 113511 (2012)], a deep virtual cathode was measured within an ion sheath near a negatively biased stainless steel plate immersed in an ion-beam-plasma system. The appearance of a virtual cathode was attributed to secondary electrons produced by the high speed ion beam instead of the plasma electrons since these electrons are depleted in the sheath. This paper presents a theoretical model of the sheath structure in the ion-beam-plasma system near an electron-emitting wall. The results show that the presence of the ion beam will compress the whole sheath and make it more difficult to form the virtual cathode, i.e., it causes the increase in the threshold density of the emitted electrons at the wall needed to form the virtual cathode. When comparing with the previous experimental results, it is found that the needed secondary electron yield is unrealistically high in order to obtain the experimentally measured depth of the virtual cathode. Possible experimental uncertainties are discussed concerning the use of an emissive probe when it is too close to the wall.
Simultaneous double droplet impact on a molten phase change material pool: An experimental investigation
Authors: Poureslami Parham , Faghiri Shahin , Shafii Mohammad Behshad
Published: January 2023

Although momentous in numerous authentic applications, multiple droplet impacts on the liquid pool are overlooked in most studies. Hence, the impingement of simultaneous double ethanol droplets on the molten phase change material (PCM) pool, instigating the evaporation of droplets and the solidification of PCM, is comprehensively scrutinized for the first time. Experiments were carried out through high-speed imaging for various Weber numbers ranging from 179 to 464, pool temperatures from 70 to 95 °C, and several horizontal impact spacing. By altering impact parameters, five distinct regimes were observed in the case of double droplets. Based on observations, regime maps were also established for conducted experiments. Furthermore, the influences of the impact parameters on the central uprising sheet, formed between two impinging droplets, crater width, crater depth, jet height, and solidified PCM area, created after the impact was investigated. Additionally, the time evolution of crater width and depth was compared with the existing theoretical predictions. It was ascertained that boosting either the Weber number or the impact spacing intensifies the droplets' spreading areas, leading to a larger solidified PCM area, whereas temperature inversely affects this parameter. Moreover, increasing the impact spacing diminishes the central uprising sheet height and retards its formation, while raising the Weber number monotonously strengthens the central uprising sheet. The research, whose results have an immediate application in novel energy storage devices containing droplet–PCM interaction, fills the gap between droplet impact and energy storage.
Discovering explicit Reynolds-averaged turbulence closures for turbulent separated flows through deep learning-based symbolic regression with non-linear corrections
Authors: Tang Hongwei , Wang Yan , Wang Tongguang , Tian Linlin
Published: January 2023

This work introduces a novel data-driven framework to formulate explicit algebraic Reynolds-averaged Navier–Stokes (RANS) turbulence closures. Recent years have witnessed a blossom in applying machine learning (ML) methods to revolutionize the paradigm of turbulence modeling. However, due to the black-box essence of most ML methods, it is currently hard to extract interpretable information and knowledge from data-driven models. To address this critical limitation, this work leverages deep learning with symbolic regression methods to discover hidden governing equations of Reynolds stress models. Specifically, the Reynolds stress tensor is decomposed into linear and non-linear parts. While the linear part is taken as the regular linear eddy viscosity model, a long short-term memory neural network is employed to generate symbolic terms on which tractable mathematical expressions for the non-linear counterpart are built. A novel reinforcement learning algorithm is employed to train the neural network to produce best-fitted symbolic expressions. Within the proposed framework, the Reynolds stress closure is explicitly expressed in algebraic forms, thus allowing for direct functional inference. On the other hand, the Galilean and rotational invariance are craftily respected by constructing the training feature space with independent invariants and tensor basis functions. The performance of the present methodology is validated through numerical simulations of three different canonical flows that deviate in geometrical configurations. The results demonstrate promising accuracy improvements over traditional RANS models, showing the generalization ability of the proposed method. Moreover, with the given explicit model equations, it can be easier to interpret the influence of input features on generated models.
Vortex-induced vibrations of two tandem rigidly coupled circular cylinders with streamwise, transverse, and rotational degrees of freedom
Authors: Zhu Hongyu , Zhao Yan , Qiu Tao , Lin Weiqun , Du Xiaoqing , Dong Haotian
Published: January 2023

This paper numerically investigates the effects of rigid coupling and the vibration degrees of freedom on the vortex-induced vibrations (VIV) of two tandem circular cylinders for a spacing ratio L/D = 4 at a Reynolds number of 150. Two (translational vibration) and three (translational and rotational vibration) degrees of freedom (RC-2DOF and RC-3DOF, respectively) cases are considered and compared with the case of two freely vibrating cylinders (FC). The dynamic response characteristics, flow structures, and vortex dynamics are analyzed. The results show that the rigid coupling has a significant effect on VIV. Compared with FC, the maximum transverse amplitude of the downstream cylinder decreases by 30% for RC-2DOF and approximately 15% for RC-3DOF. The lock-in region narrows by 40% for RC-2DOF, while it widens by 80% for RC-3DOF. Reattachment and co-shedding regions are observed for FC and RC-3DOF, whereas only the co-shedding region exists for RC-2DOF. We further explore flow forces and fluid–structure-interaction mechanisms in the lock-in region for RC-3DOF. The rotation of the twin-cylinder system triggers some unique vibration characteristics, such as two transverse amplitude peaks of the upstream cylinder and a prominent streamwise amplitude at Vr = 7–9. The vortex-to-vortex and vortex-to-cylinder interactions are complicated and changeable with reduced velocity for RC-3DOF.
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
Authors: Gardner James , Corken Daniel , Janke Svenja M. , Habershon Scott , Maurer Reinhard J.
Published: January 2023

Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum–classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modeling the nonadiabatic effects of electron–hole pair excitations on molecular dynamics. Here, we present a transparent, reliable, and efficient implementation of IESH, demonstrating its ability to predict scattering and desorption probabilities across a variety of systems, ranging from model Hamiltonians to full dimensional atomistic systems. We further show how the algorithm can be modified to account for the application of an external bias potential, comparing its accuracy to results obtained using the hierarchical quantum master equation. Our results show that IESH is a practical method for modeling coupled electron-nuclear dynamics at metal surfaces, especially for highly energetic scattering events.
Integrated flow model for evaluating maximum fracture spacing in horizontal wells
Authors: Liu Wenchao , Liu Chen , Duan Yaoyao , Yu Jie , Sun Hedong , Yan Xuemei , Qiao Chengcheng , Yang Yuejie
Published: January 2023

Multi-stage fractured horizontal wells are extensively used in unconventional reservoir; hence, optimizing the spacing between these hydraulic fractures is essential. Fracture spacing is an important factor that influences the production efficiency and costs. In this study, maximum fracture spacing in low-permeability liquid reservoirs is studied by building an integrated flow model incorporating key petrophysical characteristics. First, a kinematic equation for non-Darcy seepage flow is constructed using the fractal theory to consider the non-homogeneous characteristics of the stimulated rock volume area (StRV) and its stress sensitivity. Then, the kinematic equation is used to build an integrated mathematical model of one-dimensional steady-state flow within the StRV to analytically determine the pressure distribution in StRV. The resultant pressure distribution is utilized to propose an optimal value for the maximum fracture spacing. Finally, the effects of fractal index, initial matrix permeability, depletion, and stress sensitivity coefficient on the limit disturbed distance and pressure distribution are studied. This study not only enriches the fundamental theory of nonlinear seepage flow mechanics but also provides some technical guidance for choosing appropriate fracture spacing in horizontal wells.
Influence of thermodynamic effects on rotor–stator cavity flow in liquid oxygen turbopump
Authors: Bu Xuebing , Cong Hongchuan , Sun Zhongguo , Xi Guang
Published: January 2023

Thermodynamic effects of the cryogenic medium have not been researched adequately for the accurate solution of the turbopump axial thrust, which is a key technique for the reusable rocket engine. In this paper, a liquid oxygen turbopump was chosen to reveal the influence of thermodynamic effects. Experimental tests using liquid nitrogen were carried out to verify the numerical model, and the numerical results under liquid oxygen were discussed to reveal the thermodynamic effects. The results show that the head coefficients and the efficiencies decrease under all operating conditions due to the alterations of the physical properties caused by the thermodynamic effects of the cryogenic medium. The total axial thrusts decrease in the range of 1.63% to 3.22%, and the maximum variations of the axial thrust acting on the impeller shroud and hub are 2.96% and 2.69%, separately, owing to the divergences of the cavity structure. The entropy generation rate was chosen to analyze the power loss, and the minimum deviation caused by the thermodynamic effects is 5.01% at the normal condition; the distributions of the entropy generation rate in the rotor–stator cavities are obviously changed due to the addition of the thermodynamic effects. The new omega method was selected to compare the vortex distribution. The vortex strength changes slightly, owing to the reduction of the medium viscosity caused by the temperature rise. It is critical to consider the thermodynamic effects of cryogenic media for accurately calculating the axial thrust of a high power-density turbopump.
Geometry dependence of viscoelastic instabilities through porous media
Authors: Dzanic V. , From C. S. , Gupta A. , Xie C. , Sauret E.
Published: January 2023

Viscoelastic instabilities are notoriously sensitive to their geometrical environment. Consequently, understanding the onset and general behavior of viscoelastic instabilities in geometrically complex applications where viscoelastic fluids naturally occur, such as porous media, is far from a trivial task. To this aim, this study numerically investigates the geometrical dependence of viscoelastic instabilities through confined one-dimensional channel arrays of circular pore contractions of ideal (i.e., symmetrical) and non-ideal (i.e., asymmetrical) pore configurations. At low elasticity, we demonstrate that the viscoelastic instability behavior in all geometries is the same as it was previously reported in ideal pore geometries, which can be characterized by a gradual loss of the well-defined symmetry in the velocity streamline plots, as well as the buildup of secondary vortices. However, at higher elasticity, we observe the transition into strong transient behavior, whereby the flow in all pore geometries experiences the multistability phenomenon reported by Kumar et al. [“Numerical investigation of multistability in the unstable flow of a polymer solution through porous media,” Phys. Rev. Fluids 6, 033304 (2021)]. Interestingly, it is shown that the viscoelastic instability response is the strongest for the most non-ideal pore geometry, which not only has the fastest transition time but also produces the most chaotic flow fluctuations, characterized by a broadband spectrum. Ultimately, we demonstrate that the viscoelastic instability response in each pore geometry adheres to the Pakdel–McKinley criterion for elastic instability, specifically the streamline curvature and elastic stress anisotropy.
Inferring the T cell repertoire dynamics of healthy individuals
Authors: Bensouda Koraichi Meriem , Ferri Silvia , Walczak Aleksandra M. , Mora Thierry
Published: January 2023

The adaptive immune system is a diverse ecosystem that responds to pathogens by selecting cells with specific receptors. While clonal expansion in response to particular immune challenges has been extensively studied, we do not know the neutral dynamics that drive the immune system in the absence of strong stimuli. Here, we learn the parameters that underlie the clonal dynamics of the T cell repertoire in healthy individuals of different ages, by applying Bayesian inference to longitudinal immune repertoire sequencing (RepSeq) data. Quantifying the experimental noise accurately for a given RepSeq technique allows us to disentangle real changes in clonal frequencies from noise. We find that the data are consistent with clone sizes following a geometric Brownian motion and show that its predicted steady state is in quantitative agreement with the observed power-law behavior of the clone-size distribution. The inferred turnover time scale of the repertoire increases with patient age and depends on the clone size in some individuals.
Mosaic RBD nanoparticles induce intergenus cross-reactive antibodies and protect against SARS-CoV-2 challenge
Authors: Lee Dan Bi , Kim Hyojin , Jeong Ju Hwan , Jang Ui Soon , Jang Yuyeon , Roh Seokbeom , Jeon Hyunbum , Kim Eun Jeong , Han Su Yeon , Maeng Jin Young , Magez Stefan , Radwanska Magdalena , Mun Ji Young , Jun Hyun Sik , Lee Gyudo , Song Min-Suk , Lee Hye-Ra , Chung Mi Sook , Baek Yun Hee , Kim Kyung Hyun
Published: January 2023

Recurrent spillovers of α- and β-coronaviruses (CoV) such as severe acute respiratory syndrome (SARS)-CoV, Middle East respiratory syndrome-CoV, SARS-CoV-2, and possibly human CoV have caused serious morbidity and mortality worldwide. In this study, six receptor-binding domains (RBDs) derived from α- and β-CoV that are considered to have originated from animals and cross-infected humans were linked to a heterotrimeric scaffold, proliferating cell nuclear antigen (PCNA) subunits, PCNA1, PCNA2, and PCNA3. They assemble to create a stable mosaic multivalent nanoparticle, 6RBD-np, displaying a ring-shaped disk with six protruding antigens, like jewels in a crown. Prime-boost immunizations with 6RBD-np in mice induced significantly high Ab titers against RBD antigens derived from α- and β-CoV and increased interferon (IFN-γ) production, with full protection against the SARS-CoV-2 wild type and Delta challenges. The mosaic 6RBD-np has the potential to induce intergenus cross-reactivity and to be developed as a pan-CoV vaccine against future CoV spillovers.
Continuous modeling of creased annuli with tunable bistable and looping behaviors
Authors: Yu Tian , Marmo Francesco , Cesarano Pasquale , Adriaenssens Sigrid
Published: January 2023

Creases are purposely introduced to thin structures for designing deployable origami, artistic geometries, and functional structures with tunable nonlinear mechanics. Modeling the mechanics of creased structures is challenging because creases introduce geometric discontinuity and often have complex mechanical responses due to local material damage. In this work, we propose a continuous description of the sharp geometry of creases and apply it to the study of creased annuli, made by introducing radial creases to annular strips with the creases annealed to behave elastically. We find that creased annuli have generic bistability and can be folded into various compact shapes, depending on the crease pattern and the overcurvature of the flat annulus. We use a regularized Dirac delta function (RDDF) to describe the geometry of a crease, with the finite spike of the RDDF capturing the localized curvature. Together with anisotropic rod theory, we solve the nonlinear mechanics of creased annuli, with its stability determined by the standard conjugate point test. We find excellent agreement between precision tabletop models, numerical predictions from our analytical framework, and modeling results from finite element simulations. We further show that by varying the rest curvature of the thin strip, dynamic switches between different states of creased annuli can be achieved, which could inspire the design of deployable and morphable structures. We believe that our smooth description of discontinuous geometries will benefit the mechanical modeling and design of a wide spectrum of engineering structures that embrace geometric and material discontinuities.
Microbiota-induced active translocation of peptidoglycan across the intestinal barrier dictates its within-host dissemination
Authors: Wheeler Richard , Bastos Paulo André Dias , Disson Olivier , Rifflet Aline , Gabanyi Ilana , Spielbauer Julia , Bérard Marion , Lecuit Marc , Boneca Ivo Gomperts
Published: January 2023

Peptidoglycan, the major structural polymer forming the cell wall of bacteria, is an important mediator of physiological and behavioral effects in mammalian hosts. These effects are frequently linked to its translocation from the intestinal lumen to host tissues. However, the modality and regulation of this translocation across the gut barrier has not been precisely addressed. In this study, we characterized the absorption of peptidoglycan across the intestine and its systemic dissemination. We report that peptidoglycan has a distinct tropism for host organs when absorbed via the gut, most notably by favoring access to the brain. We demonstrate that intestinal translocation of peptidoglycan occurs through a microbiota-induced active process. This process is regulated by the parasympathetic pathway via the muscarinic acetylcholine receptors. Together, this study reveals fundamental parameters concerning the uptake of a major microbiota molecular signal from the steady-state gut.
TMEM161B modulates radial glial scaffolding in neocortical development
Authors: Wang Lu , Heffner Caleb , Vong Keng loi , Barrows Chelsea , Ha Yoo-Jin , Lee Sangmoon , Lara-Gonzalez Pablo , Jhamb Ishani , Van Der Meer Dennis , Loughnan Robert , Parker Nadine , Sievert David , Mittal Swapnil , Issa Mahmoud Y. , Andreassen Ole A. , Dale Anders , Dobyns William B. , Zaki Maha S. , Murray Stephen A. , Gleeson Joseph G.
Published: January 2023

TMEM161B
encodes an evolutionarily conserved widely expressed novel 8-pass transmembrane protein of unknown function in human. Here we identify
TMEM161B
homozygous hypomorphic missense variants in our recessive polymicrogyria (PMG) cohort. Patients carrying
TMEM161B
mutations exhibit striking neocortical PMG and intellectual disability.
Tmem161b
knockout mice fail to develop midline hemispheric cleavage, whereas knock-in of patient mutations and patient-derived brain organoids show defects in apical cell polarity and radial glial scaffolding. We found that TMEM161B modulates actin filopodia, functioning upstream of the Rho-GTPase CDC42. Our data link
TMEM161B
with human PMG, likely regulating radial glia apical polarity during neocortical development.
GRAS transcription factors regulate cell division planes in moss overriding the default rule
Authors: Ishikawa Masaki , Fujiwara Ayaka , Kosetsu Ken , Horiuchi Yuta , Kamamoto Naoya , Umakawa Naoyuki , Tamada Yosuke , Zhang Liechi , Matsushita Katsuyoshi , Palfalvi Gergo , Nishiyama Tomoaki , Kitasaki Sota , Masuda Yuri , Shiroza Yoshiki , Kitagawa Munenori , Nakamura Toru , Cui Hongchang , Hiwatashi Yuji , Kabeya Yukiko , Shigenobu Shuji , Aoyama Tsuyoshi , Kato Kagayaki , Murata Takashi , Fujimoto Koichi , Benfey Philip N. , Hasebe Mitsuyasu , Kofuji Rumiko
Published: January 2023

Plant cells are surrounded by a cell wall and do not migrate, which makes the regulation of cell division orientation crucial for development. Regulatory mechanisms controlling cell division orientation may have contributed to the evolution of body organization in land plants. The GRAS family of transcription factors was transferred horizontally from soil bacteria to an algal common ancestor of land plants.SHORTROOT(SHR) andSCARECROW(SCR) genes in this family regulate formative periclinal cell divisions in the roots of flowering plants, but their roles in nonflowering plants and their evolution have not been studied in relation to body organization. Here, we show thatSHRcell autonomously inhibits formative periclinal cell divisions indispensable for leaf vein formation in the mossPhyscomitrium patens, and SHR expression is positively and negatively regulated bySCRand the GRAS memberLATERAL SUPPRESSOR, respectively. While precursor cells of a leaf vein lacking SHR usually follow the geometry rule of dividing along the division plane with the minimum surface area, SHR overrides this rule and forces cells to divide nonpericlinally. Together, these results imply that these bacterially derived GRAS transcription factors were involved in the establishment of the genetic regulatory networks modulating cell division orientation in the common ancestor of land plants and were later adapted to function in flowering plant and moss lineages for their specific body organizations.
Confidence of probabilistic predictions modulates the cortical response to pain
Authors: Mulders Dounia , Seymour Ben , Mouraux André , Mancini Flavia
Published: January 2023

Pain typically evolves over time, and the brain needs to learn this temporal evolution to predict how pain is likely to change in the future and orient behavior. This process is termed temporal statistical learning (TSL). Recently, it has been shown that TSL for pain sequences can be achieved using optimal Bayesian inference, which is encoded in somatosensory processing regions. Here, we investigate whether the confidence of these probabilistic predictions modulates the EEG response to noxious stimuli, using a TSL task. Confidence measures the uncertainty about the probabilistic prediction, irrespective of its actual outcome. Bayesian models dictate that the confidence about probabilistic predictions should be integrated with incoming inputs and weight learning, such that it modulates the early components of the EEG responses to noxious stimuli, and this should be captured by a negative correlation: when confidence is higher, the early neural responses are smaller as the brain relies more on expectations/predictions and less on sensory inputs (and vice versa). We show that participants were able to predict the sequence transition probabilities using Bayesian inference, with some forgetting. Then, we find that the confidence of these probabilistic predictions was negatively associated with the amplitude of the N2 and P2 components of the vertex potential: the more confident were participants about their predictions, the smaller the vertex potential. These results confirm key predictions of a Bayesian learning model and clarify the functional significance of the early EEG responses to nociceptive stimuli, as being implicated in confidence-weighted statistical learning.
Cohesin controls X chromosome structure remodeling and X-reactivation during mouse iPSC-reprogramming
Authors: Generoso Serena F. , Neguembor Maria Victoria , Hershberg Elliot A. , Sadreyev Ruslan I. , Kurimoto Kazuki , Yabuta Yukihiro , Ricci Raffaele , Audergon Pauline , Bauer Moritz , Saitou Mitinori , Hochedlinger Konrad , Beliveau Brian J. , Cosma Maria Pia , Lee Jeannie T. , Payer Bernhard
Published: January 2023

Reactivation of the inactive X chromosome is a hallmark epigenetic event during reprogramming of mouse female somatic cells to induced pluripotent stem cells (iPSCs). This involves global structural remodeling from a condensed, heterochromatic into an open, euchromatic state, thereby changing a transcriptionally inactive into an active chromosome. Despite recent advances, very little is currently known about the molecular players mediating this process and how this relates to iPSC-reprogramming in general. To gain more insight, here we perform a RNAi-based knockdown screen during iPSC-reprogramming of mouse fibroblasts. We discover factors important for X chromosome reactivation (XCR) and iPSC-reprogramming. Among those, we identify the cohesin complex member SMC1a as a key molecule with a specific function in XCR, as its knockdown greatly affects XCR without interfering with iPSC-reprogramming. Using super-resolution microscopy, we find SMC1a to be preferentially enriched on the active compared with the inactive X chromosome and that SMC1a is critical for the decompacted state of the active X. Specifically, depletion of SMC1a leads to contraction of the active X both in differentiated and in pluripotent cells, where it normally is in its most open state. In summary, we reveal cohesin as a key factor for remodeling of the X chromosome from an inactive to an active structure and that this is a critical step for XCR during iPSC-reprogramming.
MITE infestation accommodated by genome editing in the germline genome of the ciliate
Blepharisma
Authors: Seah Brandon K.B. , Singh Minakshi , Emmerich Christiane , Singh Aditi , Woehle Christian , Huettel Bruno , Byerly Adam , Stover Naomi A. , Sugiura Mayumi , Harumoto Terue , Swart Estienne C.
Published: January 2023

During their development following sexual conjugation, ciliates excise numerous internal eliminated sequences (IESs) from a copy of the germline genome to produce the functional somatic genome. Most IESs are thought to have originated from transposons, but the presumed homology is often obscured by sequence decay. To obtain more representative perspectives on the nature of IESs and ciliate genome editing, we assembled 40,000 IESs of
Blepharisma stoltei
, a species belonging to a lineage (Heterotrichea) that diverged early from those of the intensively studied model ciliate species. About a quarter of IESs were short (<115 bp), largely nonrepetitive, and with a pronounced ~10 bp periodicity in length; the remainder were longer (up to 7 kbp) and nonperiodic and contained abundant interspersed repeats. Contrary to the expectation from current models, the assembled
Blepharisma
germline genome encodes few transposases. Instead, its most abundant repeat (8,000 copies) is a Miniature Inverted-repeat Transposable Element (MITE), apparently a deletion derivative of a germline-limited Pogo-family transposon. We hypothesize that MITEs are an important source of IESs whose proliferation is eventually self-limiting and that rather than defending the germline genomes against mobile elements, transposase domestication actually facilitates the accumulation of junk DNA.