bluuebunny/crossref_metadata_2025_split huggingface dataset:
Capturing surface complementarity in proteins using unsupervised learning and robust curvature measure
Authors: Gupta Abhijit , Mukherjee Arnab 
Published: April 2022

AbstractThe structure of a protein plays a pivotal role in determining its function. Often, the protein surface's shape and curvature dictate its nature of interaction with other proteins and biomolecules. However, marked by corrugations and roughness, a protein's surface representation poses significant challenges for its curvature‐based characterization. In the present study, we employ unsupervised machine learning to segment the protein surface into patches. To measure the surface curvature of a patch, we present an algebraic sphere fitting method that is fast, accurate, and robust. Moreover, we use local curvatures to show the existence of “shape complementarity” in protein–protein, antigen–antibody, and protein‐ligand interfaces. We believe that the current approach could help understand the relationship between protein structure and its biological function and can be used to find binding partners of a given protein.
Numerical prediction of tropical cyclogenesis. Part II: Identification of large‐scale physical processes under the monsoon shear line synoptic pattern
Authors: Liang Mei , Chan Johnny C. L. , Xu Jianjun , Yamaguchi Munehiko 
Published: April 2022

AbstractThis is the second part of a two‐part study to investigate the numerical prediction of tropical cyclogenesis. Part I presents a comprehensive statistical assessment of the performance of the high‐resolution European Centre for Medium‐Range Weather Forecasts deterministic forecasts in predicting tropical cyclone (TC) genesis over the western North Pacific between 2007 and 2018 using The International Grand Global Ensemble data. Among these forecasts, the ones that predict TC genesis occurring in the monsoon shear line synoptic pattern have the highest 5‐day predicted skill. In this article (Part II), the large‐scale dynamic and thermodynamic variables associated with this type of genesis are examined to identify the physical processes likely responsible for TC genesis. Moist convection appears to be one of the first important factors. Deep convection at the initial time (Day −5) is concentrated near the inner core of the pre‐genesis vortex. In the lower troposphere, the northeasterly flow to the north and southwesterly flow to the south of the pre‐genesis vortex begin to strengthen at Day −4 and Day −3 respectively, and then the maximum wind centres move close to the genesis position (GP) from Day −3 to Day 0. Strong low‐level radial wind and the associated absolute angular momentum (AAM) import develop on Day −4, which effectively forces a transverse circulation and spins up a surface vortex near the GP. The vertical gradients of latent heat release and the decrease in mean‐sea‐level pressure by Day −3 further support the import of low‐level AAM and the development of the low‐level vortex. At the upper levels, an anticyclone moves close to the GP, reducing the vertical wind shear at Day −2, fully establishing the secondary circulation system. The positive feedback between the environmental flow and the internal thermal forcing conditions from Day −2 to the genesis time are also important to genesis.
Exploring the sensing ability of B‐ and Si‐doped WS2 monolayer toward CO and NO gas
Authors: Nguyen Duy Khanh , Hoang Duc‐Quang , Hoat D. M. 
Published: April 2022

AbstractSearching for new two‐dimensional (2D) materials to capture toxic gas molecules has drawn great attention from scientific community. In this work, the adsorption of CO and NO molecules on B‐ and Si‐doped WS2 monolayer (B:WS2 and Si:WS2) has been explored using first‐principles calculations. Pristine WS2 monolayer is a non‐magnetic semiconductor with an energy gap of 1.81 eV. It is magnetized upon doping with B atom to form a half‐metallic material, meanwhile the paramagnetic nature is preserved upon Si doping. CO and NO molecules are weakly physisorbed on pristine WS2 monolayer. Doping strategies enhance significantly the adsorption process decreasing drastically the adsorption energy. The adsorbed gas molecules alter considerably the fundamental properties of the doped systems. Specifically, the magnetic properties of B:WS2 system are quenched by both CO and NO molecules to form paramagnetic metallic and semiconductor materials, respectively. CO adsorption increases the energy gap of Si:WS2 system, meanwhile the adsorbed NO molecule induces significant magnetism, leading to the emergence of the half‐metallicity. Results presented herein may recommend B‐ and Si‐doped WS2 monolayer as promising candidates to detect and capture CO and NO molecules. Moreover, doping strategy may be used to functionalize 2D transition metal dichalcogenides for toxic gas sensing.
Event‐triggered H∞$$ {H}_{\infty } $$ state estimation for neural networks with time‐varying delays: The continuous‐time case
Authors: Tian Yufeng , Wang Yuzhong , Ren Junchao 
Published: April 2022

AbstractThis article is concerned with the event‐triggered state estimation problem of delayed neural networks. A new event‐triggered scheme is designed based on the estimation error, which makes a balance between the state estimator performance and network communication bandwidth in accordance with practical requirement. An auxiliary function‐type free‐matrix‐based integral inequality is proposed, which can fully link the relationship among time‐varying delay and system states due to additional delay‐product‐type matrices. Based on these condiments, sufficient condition is established to guarantee the estimation error system to be asymptotically stable and satisfies the performance. Meanwhile, the desired event‐triggered estimator gains are derived in terms of linear matrix inequalities. A numerical example is illustrated to demonstrate the effectiveness of the obtained methods.
Some remarks on hypergraph matching and the Füredi–Kahn–Seymour conjecture
Authors: Bansal Nikhil , Harris David G. 
Published: April 2022

AbstractA classic conjecture of Füredi, Kahn, and Seymour (1993) states that any hypergraph with non‐negative edge weights has a matching such that , where is the value of an optimum fractional matching. We show the conjecture is true for rank‐3 hypergraphs and is achieved by a natural iterated rounding algorithm. While the general conjecture remains open, we give several new improved bounds. In particular, we show that the iterated rounding algorithm gives , where , improving upon the baseline guarantee of .
Sampling from the low temperature Potts model through a Markov chain on flows
Authors: Huijben Jeroen , Patel Viresh , Regts Guus 
Published: April 2022

AbstractIn this article, we consider the algorithmic problem of sampling from the Potts model and computing its partition function at low temperatures. Instead of directly working with spin configurations, we consider the equivalent problem of sampling flows. We show, using path coupling, that a simple and natural Markov chain on the set of flows is rapidly mixing. As a result, we find a ‐approximate sampling algorithm for the Potts model at low enough temperatures, whose running time is bounded by for graphs with edges.
X‐ray photoelectron spectroscopy‐based valence band spectra of passive films on titanium
Authors: Eda Yuzuki , Manaka Tomoyo , Hanawa Takao , Chen Peng , Ashida Maki , Noda Kazuhiko 
Published: April 2022

Titanium (Ti) is always covered by thin passive films. Thus, valence band (VB) spectra, obtained using X‐ray photoelectron spectroscopy (XPS), are superpositions of the VB spectra of passive films and that of the metallic Ti substrate. In this study, to obtain the VB spectra only of passive films, angular resolution (for eliminating the substrate Ti contribution) and argon ion sputtering (for removing passive films) were used along with XPS. The passive film on Ti was determined to consist of a very thin TiO2layer with small amounts of Ti2O3, TiO, hydroxyl groups, and water with a thickness of 5.9 nm. The VB spectra of Ti were deconvoluted into four peak components: a peak at ~1 eV, attributed to the Ti metal substrate; a broad peak in the 3–10 eV range, mainly attributed to O 2p (~6 eV) and O 2p‐Ti 3d hybridized states (~8 eV), owing to the π (non‐bonding) and σ (bonding) orbitals in the passive oxide film; and a peak at ~13 eV, attributed to the 3σ orbital of O 2p as OH−or H2O. The VB region spectrum between approximately 3 and 14 eV from Ti is originating from the passive film on Ti. In particular, characterization of VB spectrum obtained with a takeoff angle of less than 24° is effective to obtain VB spectrum only from the passive film on Ti. The property as n‐type semiconductor of the passive film on Ti is probably higher than that of rutile TiO2ceramics.
Graphdiyne Electrochemistry: Progress and Perspectives
Authors: Chen Xinyue , Jiang Xin , Yang Nianjun 
Published: April 2022

AbstractGraphdiyne, a carbon allotrope, was synthesized in 2010 for the first time. It consists of two acetylene bonds between adjacent benzene rings. Graphdiyne and its composites thus exhibit ultrahigh intrinsic electrochemical activities. As “star” electrode materials, they have been utilized for various electrochemical applications. With the aim of giving a full screen of graphdiyne electrochemistry, this review starts from the history of graphdiyne materials, followed by their structural and electrochemical features. Recent progress and achievements in the synthesis of graphdiyne materials and their composites are overviewed. Subsequently, various electrochemical applications of graphdiyne materials and their composites are summarized, covering those in the fields of electrochemical energy conversion, electrochemical energy storage, and electrochemical sensing. The perspectives of graphdiyne electrochemistry are also discussed and outlined.
Mediating Point Defects Endows n‐Type Bi2Te3 with High Thermoelectric Performance and Superior Mechanical Robustness for Power Generation Application
Authors: Zhu Yu‐Ke , Sun Yuxin , Zhu Jianbo , Song Kun , Liu Zihang , Liu Ming , Guo Muchun , Dong Xingyan , Guo Fengkai , Tan Xiaojian , Yu Bo , Cai Wei , Jiang Jun , Sui Jiehe 
Published: April 2022

AbstractBi2Te3‐related alloys dominate the commercial thermoelectric market, but the layered crystal structure leads to the dissociation and intrinsic brittle fracture, especially for single crystals that may worsen the practical efficiency. In this work, point defect configuration by S/Te/I defects engineering is engaged to boost thermoelectric and mechanical properties of n‐type Bi2Te3 alloy, which, coupled with p‐type BiSbTe, shows a competitive conversion efficiency for the fabricated module. First, as S alloying suppresses the intrinsic antisite defects and forms a donor‐like effect, electronic transport properties are optimized, associated with the decreased thermal conductivity due to the point defect scattering. The periodide compound TeI4 is afterward adopted to further tune carrier concentration for the realization of an optimal ZT. Finally, an advanced average ZT of 1.05 with ultra‐high compressive strength of 230 MPa is achieved for Bi2Te2.9S0.1(TeI4)0.0012. Based on this optimum composition, a fabricated 17‐pair module demonstrates a maximum conversion efficiency of 5.37% under the temperature difference of 250 K, rivaling the current state‐of‐the‐art Bi2Te3 modules. This work reveals the novel mechanism of point defect reconfiguration in synergistic enhancement of thermoelectric and mechanical properties for durably commercial application, which may be applicable to other thermoelectric systems.
Determination of 2,4‐dichlorophenoxyacetic acid in environmental and food samples using salt‐assisted liquid‐liquid extraction coupled with micro‐channel and high‐performance liquid chromatography
Authors: Heydarzadeh Mohsen , Heydari Rouhollah 
Published: April 2022

AbstractIn this research, 2,4‐dichlorophenoxyacetic was determined using a salt‐assisted liquid‐liquid extraction in a micro‐channel. Firstly, the sample solution, extraction solvent, and salt were mixed with a magnet stirrer, and then the mixture was transferred into a micro‐channel using a syringe pump. Affecting factors on the extraction efficiency of 2,4‐dichlorophenoxyacetic such as extraction solvent and its volume, salt amount, pH of sample solution, micro‐channel shape, length, and inside diameter were investigated and optimized. Under the optimized conditions, the detection limit of the proposed method was 0.05 μg/mL, and its linear was in the range of 0.15–30.0 μg/mL with an R2 coefficient of 0.9927. To show the micro‐channel effect on the efficiency of the proposed method, its extraction efficiency was compared with the conventional salt‐assisted liquid‐liquid extraction method. The results confirm the synergetic effect of micro‐channel on the extraction efficiency of 2,4‐dichlorophenoxyacetic. Finally, the proposed method was successfully applied to determine 2,4‐dichlorophenoxyacetic in environmental and vegetable samples.
Service life cost of selected design and repair strategies for concrete structures in chloride exposure: Particular consideration of 12% chromium steel
Authors: Boschmann Käthler Carolina , Angst Ueli M. 
Published: April 2022

AbstractCalculation of service life costs allows for a holistic assessment of the cost‐effectiveness of options in design regarding materials and intervention strategies for an infrastructure object. A method is presented in which probabilistic service life modeling and cost calculations are combined. This method is exemplified by two cases of reinforced concrete structures exposed to a chloride‐bearing environment. Two different types of reinforcing steel and several intervention strategies are analyzed. The results show that the method is suitable for decision‐making on the most economical solution. The solution with the lowest initial construction costs does not necessarily result into the lowest service life costs, depending on chloride exposure conditions and the anticipated interventions.
Chilean physics teacher educators' hybrid identities and border crossings as opportunities for agency within school and university
Authors: Torres Olave Betzabe , Dillon Justin 
Published: April 2022

AbstractThis study examines the sense of agency developed through the hybrid identities of two Chilean educators working across a university physics department (as teacher educators), a secondary school (as part‐time teachers), and a self‐organized professional community to which they belong. A Freirean conceptualization of agency together with border crossing and hybridity was used as theoretical frameworks. Data were collected through biographical interviews and follow‐up conversations. A critical narrative approach was used for analysis. Findings suggest that the two physics educators encountered a hegemonic culture of physics education characterized by different hierarchies and tensions, such as the devaluation of pedagogy, lack of spaces for dialogue, and a punitive view of assessment. Nonetheless, evidence showed that by crossing the borders of different communities, the participants problematise their boundaries. Through their hybrid identities position, the participants enact their agency to contest such boundaries bringing new practices particularly to the physics department, such as offering spaces for collaboration, allowing others to cross boundaries between the school and the university, and across science disciplines. It is argued that such identities can provide new learning opportunities for their students and their colleagues. Moreover, evidence showed that the community to which participants belong acts as a space for cultivating hope, stressing the need for collective spaces for rethinking our practices. As such, their hybrid identity position offers a counter‐narrative to the idea that university physics departments hold only a traditional and banking view of physics teaching and knowledge. Hence, this study offers evidence of how the two physics educators disrupt the boundaries that limit who the teacher educators are and the practices they engage with, highlighting the need for more schoolteachers contributing to initial teacher education. Such a new actor could offer more narratives for future physics teachers to negotiate their ideas about pedagogy and physics.
A data synthesis on the biochar properties and implications for air, soil, and water quality in Brazil
Authors: Poggere Giovana , Santana Maria Júlia Bonfim , Barbosa Julierme Zimmer , Corrêa Rodrigo Studart , Melo Leônidas Carrijo Azevedo 
Published: April 2022

AbstractBiochar has been intensively researched worldwide. In Brazil, there is a variety of feedstock production that can be turned into soil amendments of high performance through biochar conversion, especially solid wastes. However, advances in biochar research in Brazil have not been systematically evaluated to indicate possible gaps and suggest future research for eco‐friendly applications. Thus, in this work we evaluated biochar properties and effects on air, water, and soil quality based on data gathered from researches performed in Brazil. Biochar has been mainly evaluated as soil conditioner (37%), material characterization (17%), water treatment (12%), and greenhouse gases emissions (9%). Based on the data synthesis of 68 feedstocks used for biochar production, we observed that the pyrolysis temperature profoundly affects biochar properties. Meta‐analysis indicated benefits of biochar addition to soils for chemical, physical, microbiological and biochemical attributes that have resulted in increases in root growth (+30%), and plant shoots (+45%). Pyrolysis temperature and feedstock are key choices to design biochar properties aiming to retain dyes, aromatic hydrocarbon, pesticides, and metals in water and wastewater treatment. It was also observed an increase in CO2 and a decrease in N2O emissions after biochar application to soils in short‐term experiments. Although there is a growing interest in the development of electrochemical sensors and biochar‐based fertilizers, technological applications of biochar are still incipient in Brazil. Future research should prioritize long‐term and mechanistically evaluations of biochar under field conditions and the development of eco‐friendly technological applications.
Intestinal microbiome changes of Ulomoides dermestoides (Chevrolat, 1878) fed with a film based on thermoplastic cassava starch and polylactic acid
Authors: Salazar‐Sánchez Margarita del Rosario , Rodríguez‐Herrera Raúl , Flores‐Gallegos Adriana Carolina , Villada‐Castillo Héctor Samuel , Solanilla‐Duque José Fernando 
Published: April 2022

AbstractDegradation of polymers by insects is investigated because these materials are source of pollution. The objective of this study was to determine changes in the intestinal microbiome of Coleoptera Ulomoides dermestoides subjected to three polymeric diets based on oats (1), thermoplastic cassava starch (TPS) (2), and an extruded matrix (3) composed of TPS and polylactic acid (PLA). Insects were identified by sequencing of CO1, while gut microflora from insects was identified using DGGE and DNA sequencing. The intestinal microbiota of insects fed diet 1 was composed by Enterobacter sp., Enterococcus durans, Enterococcus faecalis, Escherichia sp., and Pantoea vagans, diet 2 by Bacillus maritimus, Enterobacter sp. non‐culturable, Enterococcus alcedines, Lactobacillus oeni, Enterococcus faecalis and Escherichia sp., while diet 3 by Enterobacter sp., Enterococcus aquimarinus, Enterococcus casseliflavus, Enterococcus faecalis, Escherichia sp., and Lactobacillus oligofermentans indicating that the mixture of renewable sources present in the polymer such as TPS/PLA has a higher rate of degradation and assimilation and more diversity in the intestinal microbiome of insects than in the monopolymeric diets such as 1 and 2, and it was evidenced that diet changes the microbiome of the digestive tract of U. dermestoides which can be used during biodegradation of polymers.
Environmental protection with sustainable products from fish bone waste
Authors: Abdel‐Moemin Aly R. , Abdel‐Rahman Manal K. 
Published: April 2022

AbstractUnhappily linear fish industries use only the flesh of fish products and disregard the promising value of fishery by‐products. Fish bone (FB) is a by‐product with circular industrial characteristics which is rich in nutrients for plants and animals and promising to protect the environment. The aim of this work is to produce fertilizers and feeds from FB waste generated from fish industry. As FB poses harm to the environment and affects the sustainability of fish manufacturing therefore making such products would clean the environment. There is a gap in the current knowledge about the promising value and processing of FB, specifically awareness among people, media, and industry. Literatures, projects, patents, and case studies gave us a solid evidence to maximize the use of FB into sustainable products. Although the limited knowledge in this area but this review aimed to provide recent projects and available literature on the characteristics and pre‐treatment of FB to produce fertilizers and feeds. To be successful dealing with FB production will need to process FB to make the nutrients available for plants and animals and combine safety, new technology and marketing when starting such projects.
Regulation of neuronal RNA signatures by ELAV/Hu proteins
Authors: Hilgers Valérie 
Published: April 2022

AbstractThe RNA‐binding proteins encoded by the highly conserved elav/Hu gene family, found in all metazoans, regulate the expression of a wide range of genes, at both the co‐transcriptional and posttranscriptional level. Nervous‐system‐specific ELAV/Hu proteins are prominent for their essential role in neuron differentiation, and mutations have been associated with human neurodevelopmental and neurodegenerative diseases. Drosophila ELAV, the founding member of the protein family, mediates the synthesis of neuronal RNA signatures by promoting alternative splicing and alternative polyadenylation of hundreds of genes. The recent identification of ELAV's direct RNA targets revealed the protein's central role in shaping the neuronal transcriptome, and highlighted the importance of neuronal transcript signatures for neuron maintenance and organism survival. Animals have evolved multiple cellular mechanisms to ensure robustness of ELAV/Hu function. In Drosophila, elav autoregulates in a 3′UTR‐dependent manner to maintain optimal protein levels. A complete absence of ELAV causes the activation and nuclear localization of the normally cytoplasmic paralogue FNE, in a process termed EXon‐Activated functional Rescue (EXAR). Other species, including mammals, seem to utilize different strategies, such as protein redundancy, to maintain ELAV protein function and effectively safeguard the identity of the neuronal transcriptome.This article is categorized under:
RNA Processing > 3′ End Processing
RNA in Disease and Development > RNA in Development
RNA Interactions with Proteins and Other Molecules > Protein‐RNA Interactions: Functional Implications
Interpretable, Verifiable, and Robust Reinforcement Learning via Program Synthesis
Authors: Bastani Osbert , Inala Jeevana Priya , Solar-Lezama Armando 
Published: April 2022

AbstractReinforcement learning is a promising strategy for automatically training policies for challenging control tasks. However, state-of-the-art deep reinforcement learning algorithms focus on training deep neural network (DNN) policies, which are black box models that are hard to interpret and reason about. In this chapter, we describe recent progress towards learning policies in the form of programs. Compared to DNNs, suchprogrammatic policiesare significantly more interpretable, easier to formally verify, and more robust. We give an overview of algorithms designed to learn programmatic policies, and describe several case studies demonstrating their various advantages.