bluuebunny/crossref_metadata_2025 huggingface dataset:
What Can We Learn From Observed Temperature and Salinity Isopycnal Anomalies at Eddy Generation Sites? Application in the Tropical Atlantic Ocean
Authors: Aguedjou H. M. A. , Chaigneau A. , Dadou I. , Morel Y. , Pegliasco C. , Da‐Allada C. Y. , Baloïtcha E.
Published: October 2021

Based on 18 years of satellite altimetry data and temperature/salinity (θ/S) profiles from Argo floats, we analyze the isopycnal θ/S anomalies (θ'/S') within newborn eddies in the tropical Atlantic Ocean (TAO). Our results show that on density‐coordinates, both anticyclonic eddies (AEs) and cyclonic eddies (CEs) can exhibit positive, negative, or nonsignificant θ'/S'. Almost half of the sampled eddies do not have significant θ'/S' at their generation site. The other half exhibits significant positive or negative θ', up to ±0.5°C typically. More than 70% of them have a subsurface signature. Refined analyses of the vertical structure of new‐born eddies in three selected subregions show the dominance of cold (warm) subsurface AEs (CEs) likely due to isopycnal advection of large‐scale potential vorticity (PV) and θ. PV is a key parameter to analyze eddy generation and dynamics. Isopycnal advection, friction or diapycnal mixing can be involved in the generation of PV anomalies from which vortices can then emerge. However, it is difficult to evaluate PV at mesoscale. In this study, we propose to combine θ'/S' and PV anomalies to analyze which process could be involved in its transformation in the ocean. We argue that eddies created by diapycnal mixing or isopycnal advection of water‐masses are associated with PV anomalies and significant θ'/S'. In contrast, a frictional forcing also creates PV anomalies but without modifying θ/S. Even though our results remain qualitative, the proposed diagnostics can be of interest to validate realistic models and then use them to analyze the PV anomaly sources.
Interpregnancy weight gain and childhood obesity: analysis of a UK population-based cohort
Authors: Ziauddeen Nida , Huang Jonathan Y. , Taylor Elizabeth , Roderick Paul J. , Godfrey Keith M. , Alwan Nisreen A.
Published: October 2021

Background

Maternal obesity increases the risk of adverse long-term health outcomes in mother and child including childhood obesity. We aimed to investigate the association between interpregnancy weight gain between first and second pregnancies and risk of overweight and obesity in the second child.

Methods

We analysed the healthcare records of 4789 women in Hampshire, UK with their first two singleton live births within a population-based anonymised linked cohort of routine antenatal records (August 2004 and August 2014) with birth/early life data for their children. Measured maternal weight and reported height were recorded at the first antenatal appointment of each pregnancy. Measured child height and weight at 4–5 years were converted to age- and sex-adjusted body mass index (BMI z-score). Log-binomial regression was used to examine the association between maternal interpregnancy weight gain and risk of childhood overweight and obesity in the second child. This was analysed first in the whole sample and then stratified by baseline maternal BMI category.

Results

The prevalence of overweight/obesity in the second child was 19.1% in women who remained weight stable, compared with 28.3% in women with ≥3 kg/m2 weight gain. Interpregnancy gain of ≥3 kg/m2 was associated with increased risk of childhood overweight/obesity (adjusted relative risk (95% CI) 1.17 (1.02–1.34)), with attenuation on adjusting for birthweight of the second child (1.08 (0.94–1.24)). In women within the normal weight range at first pregnancy, the risks of childhood obesity (≥95th centile) were increased with gains of 1–3 kg/m2 (1.74 (1.07–2.83)) and ≥3 kg/m2 (1.87 (1.18–3.01)).

Conclusion

Children of mothers within the normal weight range in their first pregnancy who started their second pregnancy with a considerably higher weight were more likely to have obesity at 4–5 years. Supporting return to pre-pregnancy weight and limiting weight gain between pregnancies may achieve better long-term maternal and offspring outcomes.
Targeting adipocytic discoidin domain receptor 2 impedes fat gain while increasing bone mass
Authors: Yang Xiaoyu , Li Jing , Zhao Liting , Chen Yazhuo , Cui Zhijun , Xu Taotao , Li Xu , Wu Shufang , Zhang Yan
Published: October 2021

Obesity is closely associated with low-bone-mass disorder. Discoidin domain receptor 2 (DDR2) plays essential roles in skeletal metabolism, and is probably involved in fat metabolism. To test the potential role of DDR2 in fat and fat-bone crosstalk, Ddr2 conditional knockout mice (Ddr2Adipo) were generated in which Ddr2 gene is exclusively deleted in adipocytes by Adipoq Cre. We found that Ddr2Adipo mice are protected from fat gain on high-fat diet, with significantly decreased adipocyte size. Ddr2Adipo mice exhibit significantly increased bone mass and mechanical properties, with enhanced osteoblastogenesis and osteoclastogenesis. Marrow adipocyte is diminished in the bone marrow of Ddr2Adipo mice, due to activation of lipolysis. Fatty acid in the bone marrow was reduced in Ddr2Adipo mice. RNA-Seq analysis identified adenylate cyclase 5 (Adcy5) as downstream molecule of Ddr2. Mechanically, adipocytic Ddr2 modulates Adcy5-cAMP-PKA signaling, and Ddr2 deficiency stimulates lipolysis and supplies fatty acid for oxidation in osteoblasts, leading to the enhanced osteoblast differentiation and bone mass. Treatment of Adcy5 specific inhibitor abolishes the increased bone mass gain in Ddr2Adipo mice. These observations establish, for the first time, that Ddr2 plays an essential role in the crosstalk between fat and bone. Targeting adipocytic Ddr2 may be a potential strategy for treating obesity and pathological bone loss simultaneously.
Association of psychological variants with functional outcomes among people with spinal cord injury
Authors: Qasheesh Mohammed , Shaphe Mohammad Abu , Iqbal Amir , Alghadir Ahmad H.
Published: October 2021

This study aimed to investigate the association of psychological variants, including fear, anxiety, and depression, with functional outcomes, including measures of functions and physical performance, among people with spinal cord injury (SCI). An observational study was conducted at the university hospital in Riyadh, Saudi Arabia. Thirty patients, including 19 males (63.33%) and 11 females (36.67%) with a history of traumatic SCI, aged 18–30 years, 1–3 years postinjury T2 and below, with motor complete paraplegia, permanent neurological loss, and the ability to rise from sitting and stand for at least one minute, were included in this study. The Beck Depression Inventory (BDI), State-Trait Anxiety Inventory (STAI), and Fear Avoidance Belief Questionnaire-Physical Activity (FABQ-PA) were used to assess the psychological variants of participants. The Spinal Cord Independence Measure (SCIM) and Walking Index of Spinal Cord Injury (WISCI-II) were used to assess the functional outcomes. Psychological variants showed a strong negative correlation with functional outcomes (p < 0.05) among people with SCI. In addition, a significant difference was found between females and males with SCI for the scores of psychological variants and functional outcomes. Psychological variants, including fear, anxiety, and depression, were found to be strongly and negatively associated with functional outcomes, including measures of functions and physical performance, and were especially higher among females than males with SCI. Thus, a higher level of fear, anxiety, and depression results in a lower level of measures of functions and physical performance among people with SCI. Depression is the strongest factor that affects the functional outcomes most among people with SCI.
Computer-aided engineering of a branching sucrase for the glucodiversification of a tetrasaccharide precursor of S. flexneri antigenic oligosaccharides
Authors: Benkoulouche Mounir , Ben Imeddourene Akli , Barel Louis-Antoine , Lefebvre Dorian , Fanuel Mathieu , Rogniaux Hélène , Ropartz David , Barbe Sophie , Guieysse David , Mulard Laurence A. , Remaud-Siméon Magali , Moulis Claire , André Isabelle
Published: October 2021

Enzyme engineering approaches have allowed to extend the collection of enzymatic tools available for synthetic purposes. However, controlling the regioselectivity of the reaction remains challenging, in particular when dealing with carbohydrates bearing numerous reactive hydroxyl groups as substrates. Here, we used a computer-aided design framework to engineer the active site of a sucrose-active $$\mathrm{\alpha }$$
α
-transglucosylase for the 1,2-cis-glucosylation of a lightly protected chemically synthesized tetrasaccharide, a common precursor for the synthesis of serotype-specific S. flexneri O-antigen fragments. By targeting 27 amino acid positions of the acceptor binding subsites of a GH70 branching sucrase, we used a RosettaDesign-based approach to propose 49 mutants containing up to 15 mutations scattered over the active site. Upon experimental evaluation, these mutants were found to produce up to six distinct pentasaccharides, whereas only two were synthesized by the parental enzyme. Interestingly, we showed that by introducing specific mutations in the active site of a same enzyme scaffold, it is possible to control the regiospecificity of the 1,2-cis glucosylation of the tetrasaccharide acceptor and produce a unique diversity of pentasaccharide bricks. This work offers novel opportunities for the development of highly convergent chemo-enzymatic routes toward S. flexneri haptens.
Induction of hormesis in plants by urban trace metal pollution
Authors: Salinitro Mirko , Mattarello Gaia , Guardigli Giorgia , Odajiu Mihaela , Tassoni Annalisa
Published: October 2021

Hormesis is a dose–response phenomenon observed in numerous living organisms, caused by low levels of a large number of stressors, among which metal ions. In cities, metal levels are usually below toxicity limits for most plant species, however, it is of primary importance to understand whether urban metal pollution can threaten plant survival, or, conversely, be beneficial by triggering hormesis. The effects of Cd, Cr and Pb urban concentrations were tested in hydroponics on three annual plants, Cardamine hirsuta L., Poa annua L. and Stellaria media (L.) Vill., commonly growing in cities. Results highlighted for the first time that average urban trace metal concentrations do not hinder plant growth but cause instead hormesis, leading to a considerable increase in plant performance (e.g., two to five-fold higher shoot biomass with Cd and Cr). The present findings, show that city habitats are more suitable for plants than previously assumed, and that what is generally considered to be detrimental to plants, such as trace metals, could instead be exactly the plus factor allowing urban plants to thrive.
Outcomes in high and low volume hospitals in patients with acute hematochezia in a cohort study
Authors: Ishii Naoki , Nagata Naoyoshi , Kobayashi Katsumasa , Yamauchi Atsushi , Yamada Atsuo , Omori Jun , Ikeya Takashi , Aoyama Taiki , Tominaga Naoyuki , Sato Yoshinori , Kishino Takaaki , Sawada Tsunaki , Murata Masaki , Takao Akinari , Mizukami Kazuhiro , Kinjo Ken , Fujimori Shunji , Uotani Takahiro , Fujita Minoru , Sato Hiroki , Suzuki Sho , Narasaka Toshiaki , Hayasaka Junnosuke , Funabiki Tomohiro , Kinjo Yuzuru , Mizuki Akira , Kiyotoki Shu , Mikami Tatsuya , Gushima Ryosuke , Fujii Hiroyuki , Fuyuno Yuta , Gunji Naohiko , Toya Yosuke , Narimatsu Kazuyuki , Manabe Noriaki , Nagaike Koji , Kinjo Tetsu , Sumida Yorinobu , Funakoshi Sadahiro , Kawagishi Kana , Matsuhashi Tamotsu , Komaki Yuga , Miki Kuniko , Watanabe Kazuhiro , Omata Fumio , Shiratori Yasutoshi , Imamura Noriatsu , Yano Takahiko , Kaise Mitsuru
Published: October 2021

Outcomes of acute lower gastrointestinal bleeding have not been compared according to hospital capacity. We aimed to perform a propensity score-matched cohort study with path and mediation analyses for acute hematochezia patients. Hospitals were divided into high- versus low-volume hospitals for emergency medical services. Rebleeding and death within 30 days were compared. Computed tomography, early colonoscopy (colonoscopy performed within 24 h), and endoscopic therapies were included as mediators. A total of 2644 matched pairs were yielded. The rebleeding rate within 30 days was not significant between high- and low-volume hospitals (16% vs. 17%, P = 0.44). The mortality rate within 30 days was significantly higher in the high-volume cohort than in the low-volume cohort (1.7% vs. 0.8%, P = 0.003). Treatment at high-volume hospitals was not a significant factor for rebleeding (odds ratio [OR] = 0.91; 95% confidence interval [CI], 0.79–1.06; P = 0.23), but was significant for death within 30 days (OR = 2.03; 95% CI, 1.17–3.52; P = 0.012) on multivariate logistic regression after adjusting for patients’ characteristics. Mediation effects were not observed, except for rebleeding within 30 days in high-volume hospitals through early colonoscopy. However, the direct effect of high-volume hospitals on rebleeding was not significant. High-volume hospitals did not improve the outcomes of acute hematochezia patients.
Pro219 is an electrostatic color determinant in the light-driven sodium pump KR2
Authors: Nakajima Yuta , Pedraza-González Laura , Barneschi Leonardo , Inoue Keiichi , Olivucci Massimo , Kandori Hideki
Published: October 2021

Color tuning in animal and microbial rhodopsins has attracted the interest of many researchers, as the color of their common retinal chromophores is modulated by the amino acid residues forming the chromophore cavity. Critical cavity amino acid residues are often called “color switches”, as the rhodopsin color is effectively tuned through their substitution. Well-known color switches are the L/Q and A/TS switches located in the C and G helices of the microbial rhodopsin structure respectively. Recently, we reported on a third G/P switch located in the F helix of the light-driven sodium pumps of KR2 and JsNaR causing substantial spectral red-shifts in the latter with respect to the former. In order to investigate the molecular-level mechanism driving such switching function, here we present an exhaustive mutation, spectroscopic and computational investigation of the P219X mutant set of KR2. To do so, we study the changes in the absorption band of the 19 possible mutants and construct, semi-automatically, the corresponding hybrid quantum mechanics/molecular mechanics models. We found that the P219X feature a red-shifted light absorption with the only exception of P219R. The analysis of the corresponding models indicate that the G/P switch induces red-shifting variations via electrostatic interactions, while replacement-induced chromophore geometrical (steric) distortions play a minor role. However, the same analysis indicates that the P219R blue-shifted variant has a more complex origin involving both electrostatic and steric changes accompanied by protonation state and hydrogen bond networks modifications. These results make it difficult to extract simple rules or formulate theories for predicting how a switch operates without considering the atomistic details and environmental consequences of the side chain replacement.
Artificial intelligence for search and discovery of quantum materials
Authors: Stanev Valentin , Choudhary Kamal , Kusne Aaron Gilad , Paglione Johnpierre , Takeuchi Ichiro
Published: October 2021

Artificial intelligence and machine learning are becoming indispensable tools in many areas of physics, including astrophysics, particle physics, and climate science. In the arena of quantum materials, the rise of new experimental and computational techniques has increased the volume and the speed with which data are collected, and artificial intelligence is poised to impact the exploration of new materials such as superconductors, spin liquids, and topological insulators. This review outlines how the use of data-driven approaches is changing the landscape of quantum materials research. From rapid construction and analysis of computational and experimental databases to implementing physical models as pathfinding guidelines for autonomous experiments, we show that artificial intelligence is already well on its way to becoming the lynchpin in the search and discovery of quantum materials.
Stereoselective total synthesis of (±)-vindeburnol and (±)-16-epi-vindeburnol
Authors: Chen Xiangtao , Yu Lei , Wang Huijing , Zhang Wen , Tang Pei , Chen Fener
Published: October 2021

A concise total synthesis of the bioactive tacaman alkaloid analogues (±)-vindeburnol and (±)-16-epi-vindeburnol has been achieved via a stereoselective aminolysis/aldimine condensation/acyl-Pictet–Spengler sequence.
Hybrid density functional theory for the stability and electronic properties of Fe-doped cluster defects in KDP crystal
Authors: Sui Tingting , Wan Chubin , Xu Mingxia , Sun Xun , Xu Xinguang , Ju Xin
Published: October 2021

The defect state induced by FeP2− + VO2+ cluster defects strengthens the charge transfer along the direction of x in KDP crystal.
Revealing well-defined cluster-supported bi-atom catalysts for enhanced CO2 electroreduction: a theoretical investigation
Authors: Bui Huong T. D. , Bui Viet Q. , Kim Seong-Gon , Kawazoe Yoshiyuki , Lee Hyoyoung
Published: October 2021

It remains a great challenge to explore high-performance electrocatalysts for the CO2 reduction reaction (CO2RR) with high activity and selectivity.
An innovative data processing method for studying nanoparticle formation in droplet microfluidics using X-rays scattering
Authors: Radajewski Dimitri , Hunter Liam , He Xuefeng , Nahi Ouassef , Galloway Johanna M. , Meldrum Fiona C.
Published: October 2021

X-ray scattering techniques provide a powerful means of characterizing the formation of nanoparticles in solution.
In situ flow pair distribution function analysis to probe the assembly–disassembly–organisation–reassembly (ADOR) mechanism of zeolite IPC-2 synthesis
Authors: Russell Samantha E. , Henkelis Susan E. , Vornholt Simon M. , Rainer Daniel N. , Chapman Karena W. , Morris Russell E.
Published: October 2021

A four step mechanism for the disassembly and organisation stages of the ADOR process was determined using in situ flow pair distribution function.
Synthesis of few-layer MoS2@N-doped carbon core–shell hollow spheres using a cationic surfactant as a template for highly stable lithium-ion storage
Authors: Wang Faze , Li Fanggang , Wang Jun , Zheng Maojun
Published: October 2021

A cationic surfactant templating route to epitaxial few-layer MoS2@N-doped carbon based on the self-assembledvia S+X−I+ electrostatic interactions is demonstrated, providing new nanostructured MoS2/carbon materials for different surfactant systems.
Bifunctional electrochemical properties of La0.8Sr0.2Co0.8M0.2O3−δ(M = Ni, Fe, Mn, and Cu): efficient elemental doping based on a structural and pH-dependent study
Authors: Cheng J. , Ganesan P. , Wang Z. , Zhang M. , Zhang G. , Maeda N. , Matsuda J. , Yamauchi M. , Chi B. , Nakashima N.
Published: October 2021

Perovskite oxides with a low cost and high catalytic activity are considered as suitable candidates for the oxygen evolution reaction (OER)/oxygen reduction reaction (ORR), but most of them favour only either the ORR or the OER.
Self-assembly of ultra-small-sized carbon nanoparticles in lipid membrane disrupts its integrity
Authors: Fang Bing , Dai Xing , Li Baoyu , Qu Yuanyuan , Li Yong-Qiang , Zhao Mingwen , Yang Yanmei , Li Weifeng
Published: October 2021

Ultra-small-sized C28 nanoparticles can easily penetrate into the cell membrane and form strong aggregation. This can cause severe distortions of the membrane structure, causing strong cytotoxicity to the cell.
Synthesis of functional tetrathiafulvalene-terpyridine dyad for metal cation recognition
Authors: Zhang Wenhao , Blin Thomas , Busseau Antoine , Pascual Sagrario , El-Ghayoury Abdelkrim , Legoupy Stéphanie , Piogé Sandie
Published: October 2021

A new protected hydroxyl functionalized TTF derivative with an effective electronic communication between the TTF moiety and the Terpy unit for optical and electrochemical sensors.
Cholesterin – Baustein oder Risikofaktor?
Authors: Friedrichsen Hans-Peter
Published: October 2021

Cholesterin ist lebenswichtiger Baustein von Membranen und Ausgangspunkt vieler Syntheseleistungen des Körpers. Ein komplexes Regulationssystem sorgt für die Aufrechterhaltung der Cholesterinbalance im Körper. Sowohl Cholesterinmangel als auch erhöhte Werte beeinträchtigen die Gesundheit. Während der gesamten Lebensdauer ist Cholesterin von Bedeutung für Aufbau, Reparatur und ungestörte Funktion des Gehirns. Störungen des Metabolismus im Gehirn zählen zu den ursächlichen Faktoren neurodegenerativer Erkrankungen. Der lange Zeit propagierte direkte kausale Zusammenhang zwischen hoher Cholesterinaufnahme z. B. aus Eiern bzw. hohem LDL-Blutspiegel und kardiovaskulären Erkrankungen konnte in wissenschaftlichen Studien nicht zweifelsfrei nachgewiesen werden. Der steigende Einsatz von Statinen zur ungezielten Cholesterinsenkung ist somit nicht begründbar.
Functional Restoration of a Midforearm Level Amputation using the Second Toe Transfer
Authors: Sharma Mohit , Shravan Rai K. S. , Srilekha Reddy G. , Kongara Shruti
Published: October 2021

Unilateral midforearm level amputation is a severely debilitating situation. The present solution for this problem is either restoration of function using a prosthetic hand, or a vascularized composite allotransplant (VCA) in some very selected cases. In cases of distal forearm level amputations, even vascularized second toe transfer could be done on the radial side of the hand to achieve good functional restoration. We present a case of midforearm level amputation in which the second toe transfer has been done above the level of insertion of pronator teres muscle to achieve meaningful function. This report highlights the fact that a single toe transfer could be helpful in achieving meaningful prehension, even at this proximal.
dc electrical conductivity in strongly magnetized plasmas
Authors: Baalrud Scott D. , Lafleur Trevor
Published: October 2021

A generalized Ohm's law is derived to treat strongly magnetized plasmas in which the electron gyrofrequency significantly exceeds the electron plasma frequency. Strong magnetization of electrons causes the frictional drag between electrons and ions due to Coulomb collisions to shift, producing an additional transverse resistivity term in the generalized Ohm's law that is perpendicular to both the current (J) and the Hall (J×B) direction. In the limit of very strong magnetization, the parallel resistivity is found to increase by a factor of 3/2 and the perpendicular resistivity by a factor of 34ln (mi/me), where mi and me are the ion and electron masses. These results suggest that strong magnetization significantly changes the magnetohydrodynamic evolution of a plasma.
A phase-field simulation-based approach to determine flexoelectric coefficients from hysteresis loop of ferroelectrics
Authors: Liu Chang , Wang Jie , Jiang Xiaoning
Published: October 2021

The flexoelectric effects in ferroelectric materials have attracted abundant attention in recent years due to the potential application in microscale mechanical-electrical devices. However, quantifying flexoelectric coefficients in ferroelectrics is still a challenge because of the complex electromechanical coupling in ferroelectric materials. Inspired by the flexoelectric effect-induced skew of the hysteresis curve, an indirect method is proposed in this article to determine the flexoelectric coefficient with reasonably high accuracy. Phase-field simulations show that such skew is stimulated only by the flexoelectric effect, which excludes the influence of other electromechanical coupling effects. In addition, the magnitude of such skew is in linear proportion to the flexoelectric coefficient. The four-point bending PbTiO3 beam model is calculated as an example to obtain the transversal flexoelectric coefficient of f1122.
Active learning of potential-energy surfaces of weakly bound complexes with regression-tree ensembles
Authors: Saleh Yahya , Sanjay Vishnu , Iske Armin , Yachmenev Andrey , Küpper Jochen
Published: October 2021

Several pool-based active learning (AL) algorithms were employed to model potential-energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be obtained by sampling molecular structures corresponding to large uncertainties in their predictions while at the same time not deviating much from the true distribution of the data. To model PESs in an AL framework, we propose to use a regression version of stochastic query by forest, a hybrid method that samples points corresponding to large uncertainties while avoiding collecting too many points from sparse regions of space. The algorithm is implemented with decision trees that come with relatively small computational costs. We empirically show that this algorithm requires around half the data to converge to the same accuracy in comparison to the uncertainty-based query-by-committee algorithm. Moreover, the algorithm is fully automatic and does not require any prior knowledge of the PES. Simulations on a 6D PES of pyrrole(H2O) show that <15 000 configurations are enough to build a PES with a generalization error of 16 cm−1, whereas the final model with around 50 000 configurations has a generalization error of 11 cm−1.
Enhancement of spin–orbit torques by change in uniaxial in-plane magnetic anisotropy of Py/Pt bilayers on single crystal 128° Y-Cut LiNbO3 substrate
Authors: Ito Masayoshi , Yamaguchi Akinobu , Oshima Daiki , Kato Takeshi , Shima Mutsuhiro , Yamada Keisuke
Published: October 2021

We have investigated the correlations between the in-plane uniaxial magnetic anisotropy (Ku) and spin–orbit torque (SOT) of Ni80Fe20 (Py)/Pt thin films sputtered on a single-crystal 128° Y-Cut LiNbO3 (LNO) substrate by performing second-harmonic voltage measurements. The results show that the value of the damping-like (DL) SOT torque varies with the angle χ between Ku and the applied current and increases with χ from 0° to 90°. The effective spin Hall angle θSH, Pteff = 0.073 and 0.123 for χ = 0 and 90°, respectively, indicate a difference of approximately 1.7 times. The θSH,Pteff at χ = 90° is greater because the direction of the DL-SOT on the magnetization is the same as the Ku direction. This result implies that the effective spin Hall angle can be controlled by the Ku direction of the ferromagnetic metal layer induced on the LNO substrate, thereby providing valuable insight for the development of spin devices using SOT.
Gaussian process models of potential energy surfaces with boundary optimization
Authors: Broad Jack , Preston Simon , Wheatley Richard J. , Graham Richard S.
Published: October 2021

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this model and the Gaussian process is learnt from the training data. The results are presented for different implementations of this procedure, known as boundary optimization, across the following dimer systems: CO–Ne, HF–Ne, HF–Na+, CO2–Ne, and (CO2)2. The technique reduces the number of training points, at fixed accuracy, by up to ∼49%, compared to our previous work based on a sequential learning technique. The approach is readily transferable to other statistical methods of prediction or modeling problems.
Interface roughness and interface roughness scattering in amorphous oxide thin-film transistors
Authors: Wang Xiao , Dodabalapur Ananth
Published: October 2021

In amorphous oxide semiconductors, rough interfaces influence transport in two main ways: changing the trap distributions and interface roughness scattering. Interface roughness scattering is expected to become important in high-mobility semiconductors in which charge transport takes place through a combination of trapping and band transport. Interface roughness scattering is quantitatively analyzed for amorphous oxide thin-film transistors (TFTs) within the framework of the Boltzmann transport equation. It is shown to be the main mobility limiting mechanism at room temperature under the conditions when carrier concentration is high and the interface is rough. The use of the precise extent of wavefunction overlap with the interface is important and the use of a finite potential barrier height at the insulator–semiconductor interface leads to more accurate calculations. The specific semiconductors considered are zinc tin oxide and indium gallium zinc oxide. It is shown that the consideration of interface roughness scattering can become important in evaluating transport in high-mobility TFTs.
Spherical potential functional theory
Authors: Nagy Á.
Published: October 2021

According to a recent theorem of Theophilou [J. Chem. Phys. 149, 074104 (2018)], a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. This theorem leads to a fresh formulation of density functional theory. However, a “set-representability problem” arises: does a density exist for a given set of spherically symmetric densities? This representability problem is now solved using the potential instead of the density as a basic variable.
Capillary flow of magnetic fluids with effect of hydrodynamic dispersion
Authors: Sinzato Y. Z. , Cunha F. R.
Published: October 2021

A theoretical study is conducted on the influence of a shear-induced dispersion on the rheological response of a magnetic suspension. A capillary geometry is considered, in which a dilute ferrofluid flows under the action of a longitudinal applied magnetic field. The shear-induced dispersion is assumed to arise either due to particle roughness or non-sphericity (i.e., shape anisotropy). A new asymptotic solution for a suspension of rough spheres in the limit of weak flows is developed. The numerical results indicate that the dispersive flux by shear rate gradient produces a particle migration toward the center of the tube. In the case of smooth prolate spheroidal particles, the shape anisotropy may either intensify or reduce the viscous dissipation according to the non-dimensional physical parameters. For weak applied fields and weak shear rates, the relative viscosity presented a rising dependence with the aspect ratio. In contrast, at strong flows and/or large applied fields, the net result was a relative viscosity reduction in comparison with a suspension of spheres. The results provide useful insights into the rheology of ferrofluids in quadratic flows, especially to suspensions designed for biomedical applications, such as hyperthermia and magnetic drug targeting in the blood vessels.
Understanding Soils in Urban Environments
Authors: Hazelton Pam , Murphy Brian
Published: October 2021

With an ever-increasing proportion of the world’s population living in cities, soil properties such as salinity, acidity, water retention, erosion and pollution are becoming more significant in urban areas. While these are known issues for agriculture and forestry, as urban development increases, it is essential to recognise the potential of soil properties to create problems for the environment as well as structural concerns for buildings and other engineering works.

Understanding Soils in Urban Environments explains how urban soils develop, change and erode. It describes their physical and chemical properties with a focus on specific soil problems that cause environmental damage, such as acid sulfate soils, and also affect the integrity of engineering structural works. This fully revised second edition addresses contemporary issues, including an increase in the use of green roofs and urban green space as well as manufactured soils in a variety of urban environments.

Understanding Soils in Urban Environments provides a concise introduction to all aspects of soils in urban environments and will be extremely useful to students in a wide range of disciplines, from soil science and urban forestry and horticulture, to planning, engineering, construction and land remediation, as well as to engineers, builders, landscape architects, ecologists, planners and developers.
Species loss and decline among birds of coastal Central Queensland over 130 years
Authors: Noske Richard A. , Briggs Allan
Published: October 2021

Many longitudinal studies of regional avifaunas have been conducted in Australia, but the majority concern temperate inland regions. We examined changes in the avifauna of the Rockhampton region (10 500 km2) in subtropical, coastal Central Queensland, Australia, over 130 years, comparing accounts from 1888, 1925 and 1973–1974 with survey data from 2000 to 2019. Of the 307 confirmed species recorded until 1975, 11 resident species have since disappeared from the region, while another 11 species appear to have declined. This is the highest number of extinct bird species reported to date in a region larger than 1000 km2, although the annual extinction rate is surpassed by that of Coomooboolaroo, a pastoral property of 454 km2 only 100 km away, which lost 18 species over a similar period. Eleven (50%) of the 22 extirpated or declining species forage primarily on the ground, and 12 (55%) are primarily insectivorous. Eucalypt woodland is the major habitat of 11 species (50%), while another five (23%) are associated with rainforests. Species loss and decline coincided with habitat loss: 63% of the eucalypt woodland and 70% of the rainforest have been cleared since Europeans settled in the region. Livestock overgrazing probably played a role in the extirpation of four species of finches. The decline of at least 11 species since 1975 coincided with three consecutive decades of low rainfall, and an ongoing increase in ambient temperature.
Ultrasonic trapping and collection of airborne particulate matter enabled by multiple acoustic streaming vortices
Authors: Su Songfei , Chen Jinyan , Liu Pengzhan , Sun Mengxin , Cheng Huanbo
Published: October 2021

The capability of trapping and collecting airborne particulate matter is of great applications in the fields of environmental engineering, healthcare systems, energy engineering, and so forth. In this work, we show a facile strategy of trapping and collecting airborne particulate matter by a simple and compact ultrasonic device system. In this device, a radiation plate is bonded with a Langevin transducer for generating circular standing flexural waves (CSFWs) in the plate. Under the excitation of the CSFWs in the radiation plate, an acoustic field and an acoustic streaming field can be induced in the air gap formed by the radiation plate and a sampling plate. Through numerical simulations, we find that the multiple acoustic streaming vortices symmetric about the central axis in the air gap are responsible for trapping and collecting airborne particulate matter onto the sampling plate, while acoustic radiation force contributes little. Also, it is numerically found and experimentally verified that the resonant acoustic field and the accompanying acoustic streaming field can be tuned by varying the thickness of air gap. Through experimentation, we investigate and clarify the dependency of collection performance on parameters such as the air gap thickness and radius, sonication time, driving voltage, and the angle between the radiation plate and the sampling plate. Due to its contactless and mild handling attributes, our ultrasonic airborne particulate matter sampler can circumvent the clogging and secondary pollution issues and ensure device reusability and little damage to samples compared with other airborne particulate matter processing methods.
Formation of ultracold heteronuclear polyatomic molecule: multi-path scheme and interference effect
Authors: Dou Fu-Quan , Zhang Jia-Hui
Published: October 2021

We investigate the creation of stable heteronuclear polyatomic molecules based on the three-body and higher order Efimov state via a generalized stimulated Raman adiabatic passage scheme. Within the mean-field approximation, we establish the multi-path conversion models and derive the dark state solutions. The multi-path atom–polymer conversion dynamics and interference effect are studied. We show that the multi-path constructive interference permits higher conversion efficiency, resulting in a state that is closer to the ideal dark state solutions. The effects on the conversion efficiency of the single-photon detuning, the strength of the Rabi pulse, the spontaneous emission from intermediate states and the interaction between the particles are also discussed. Our results not only include the previous ultracold molecule formation techniques, such as the single-path polyatomic molecule, double-path pentamer and triple-path trimer, but also open a possible route for the multi-path formation of more complex polyatomic molecules.
Phase classification using neural networks: application to supercooled, polymorphic core-softened mixtures
Authors: Hernandes V F , Marques M S , Bordin José Rafael
Published: October 2021

Characterization of phases of soft matter systems is a challenge faced in many physical chemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid polymorphism, more than one liquid and glassy phases, and even a liquid–liquid critical point. In this sense, we apply a neural network algorithm to analyze the phase behavior of a mixture of core-softened fluids that interact through the continuous-shouldered well (CSW) potential, which have liquid polymorphism and liquid–liquid critical points, similar to water. We also apply the neural network to mixtures of CSW fluids and core-softened alcohols models. We combine and expand methods based on bond-orientational order parameters to study mixtures, applied to mixtures of hardcore fluids and to supercooled water, to include longer range coordination shells. With this, the trained neural network was able to properly predict the crystalline solid phases, the fluid phases and the amorphous phase for the pure CSW and CSW-alcohols mixtures with high efficiency. More than this, information about the phase populations, obtained from the network approach, can help verify if the phase transition is continuous or discontinuous, and also to interpret how the metastable amorphous region spreads along the stable high density fluid phase. These findings help to understand the behavior of supercooled polymorphic fluids and extend the comprehension of how amphiphilic solutes affect the phases behavior.
A combined sound field reconstruction method for large cylindrical surfaces using non-conformal plane measurement
Authors: Cheng Wei , Han Shengming , Song Chao , Nie Zelin , Chen Xuefeng , Zhang Peng , Ni Jinglei
Published: October 2021

In practical acoustic measurement for large cylindrical surfaces, it is difficult to keep conformal and coaxial between the holographic surface and the reconstruction surface. To overcome this problem, a combined sound field reconstruction method using non-conformal plane measurement is proposed in this paper. Based on the sound pressure measured on the holographic plane, the combined method first reconstructs the sound field on the cylindrical conformal surface using statistically optimal planar near-field acoustic holography, and then reconstructs the sound field on the cylindrical reconstruction surface using statistically optimal cylindrical near-field acoustic holography. And a least square optimization method is proposed to determine the optimal position of the conformal surface. In addition, to overcome ill-posed problems, an error reduction method combining truncated singular value decomposition and Tikhonov regularization is proposed. Finally, the proposed method is applied to a test bed, and the accuracy and robustness of the sound field reconstruction for large cylindrical surfaces are obviously improved, which can provide reliable evidences for noise monitoring and control of mechanical systems.
Atomistic modeling of radiation damage in crystalline materials
Authors: Deo Chaitanya S , Chen Elton Y , Dingeville Rémi
Published: October 2021

This review discusses atomistic modeling techniques used to simulate radiation damage in crystalline materials. Radiation damage due to energetic particles results in the formation of defects. The subsequent evolution of these defects over multiple length and time scales requiring numerous simulations techniques to model the gamut of behaviors. This work focuses attention on current and new methodologies at the atomistic scale regarding the mechanisms of defect formation at the primary damage state.
First principles study on modulating electronic and optical properties with h-BN intercalation in AlN/MoS2 heterostructure
Authors: Yang Fei , Cao Xincheng , Han Junnan , Tao Yue , Zhuo Zhenguo , Zhang Le , Zhu Ziyue , Liu Wenjin , Dai Yuehua
Published: October 2021

The van der Waals (vdW) heterostructures formed by stacking layered two-dimensional materials can improve the performance of materials and provide more applications. In our paper, six configurations of AlN/MoS2 vdW heterostructures were constructed, the most stable structure was obtained by calculating the binding energy. On this basis, the effect of external vertical strain on AlN/MoS2 heterostructure was analyzed, the calculated results show that the optimal interlayer distance was 3.593 Å and the band structure was modulated. Then the h-BN intercalation was inserted into the AlN/MoS2 heterostructure, by fixing the distance between h-BN and AlN or MoS2, two kinds of models were obtained. Furthermore, the electronic properties of AlN/MoS2 heterostructure can be regulated by adding h-BN intercalation layer and adjusting its position. Finally, the optical properties show that the absorption coefficient of AlN/MoS2 heterostructure exhibits enhancement characteristic compared with that of the individual monolayers. Meantime, compared with AlN/MoS2, the AlN/h-BN/MoS2 shows a redshift effect and the light absorption peak intensity increased, which indicated that h-BN intercalation layer can be used to regulate the electronic and optical properties of AlN/MoS2 heterostructure.
Fatigue tests of superelastic NiTi wires: an analysis using factorial design in single cantilever bending
Authors: Araújo Magna Silmara de Oliveira , Nobre Dantas Grassi Estephanie , José de Araújo Carlos
Published: October 2021

This paper investigates the fatigue behavior of superelastic NiTi shape memory alloy thin wires with circular and rectangular cross-sections under single cantilever bending mode. A dynamic mechanical analyzer operating in single cantilever mode is employed as a testing machine. The fatigue life of the wires was analyzed at different strain amplitudes and loading frequencies. The simultaneous influence of these parameters was assessed through a factorial design with replication. Circular wires have higher fatigue life compared to rectangular wires. Higher strain amplitudes decrease the fatigue life of both circular and rectangular cross-section wires. On the other hand, the loading frequency strongly affected the rectangular cross-section wire, while having a significantly weaker effect on the circular wire. The NiTi wires showed fatigue lives between 103and 105cycles in the evaluated range of strain amplitude, which falls within the fatigue life observed for shape memory alloy (SMA) wires under similar loading conditions. Furthermore, the factorial design proved to be a valuable tool in the study of fatigue life of NiTi SMA, especially for the visualization and interpretation of the effect of the chosen variables.
Cnoidal wave in a two-level medium: an alternative approach to nonlinear susceptibilities
Authors: Leblond Hervé , Ciret Charles
Published: October 2021

We consider a cnoidal wave propagating in a two-level system, for which an exact analytic solution exists. Two effective components of the third-order nonlinearity

χ

(
3
)

, describing Kerr effect and third harmonics generation, can be derived from it. Some discrepancy has been found with respect to the usual formalism of nonlinear susceptibilities. Numerical computation shows that the exact cnoidal wave solution the most accurately describes the nonlinear propagation of a quasi-monochromatic wave. Especially, the third harmonic resonance of the third-order nonlinearity, predicted by the formalism of nonlinear susceptibilities, is not observed.
Characterization of fracture behavior of a nickel-based using Charpy instrumented in different conditions of heat treatment and evaluation temperatures
Authors: Taheri Morteza , Kashani-Bozorg Seyed Farshid , Teymouri Hamid Reza , Fallah-Morad Amir Hossein , Liavoli Rohallah Panahi , Davar Amirreza
Published: October 2021

Since gas turbine blades work in acute conditions, the study of their mechanical behavior, including impact, is one of the most important tasks recommended. The aim of this study was to investigate the impact behavior of IN738 superalloy welded by pulsed laser under different heat treatment conditions and different temperatures. The results of this study showed that the lowest fracture toughness was related to the specimens that were welded under casting conditions. This was due to the formation of liquation cracks during welding and due to the reaction between the (Ti,Ta)C carbide, γ-γ′ eutectic, and γ′ phase with the superalloy matrix. As the test temperature increased from ambient temperature to 600 °C, the impact toughness increased. This is attributed to the free presence of dislocations, which causes ductile behavior in the alloy. As the temperature increased further to 770 °C, the fracture toughness increased due to the increased strength of the superalloy yield due to locking of dislocations. At temperatures above 770 °C, the toughness of the superalloy was reduced again due to the decrease in strength due to the passage of dislocations through the obstacles.
An abstract approach to approximation in spaces of pseudocontinuable functions
Authors: Limani Adem , Malman Bartosz
Published: October 2021

We provide an abstract approach to approximation with a wide range of regularity classes

X
X

in spaces of pseudocontinuable functions

K
ϑ
p

K^p_\vartheta

, where

ϑ
\vartheta

is an inner function and

p
>
0

p>0

. More precisely, we demonstrate a general principle, attributed to A. Aleksandrov, which asserts that if a certain linear manifold

X
X

is dense in

K
ϑ

q

K^{q}_\vartheta

for some

q
>
0

q>0

, then

X
X

is in fact dense in

K

ϑ

p

K^p_{\vartheta }

for all

p
>
0

p>0

. Moreover, for a rich class of Banach spaces of analytic functions

X
X

, we describe the precise mechanism that determines when

X
X

is dense in a certain space of pseudocontinuable functions. As a consequence, we obtain an extension of Aleksandrov’s density theorem to the class of analytic functions with uniformly convergent Taylor series.