bluuebunny/crossref_metadata_2025 huggingface dataset:
Modeling pressure drop values across ultra-thin nanofiber filters with various ranges of filtration parameters under an aerodynamic slip effect
Authors: Lee Songhui , Bui-Vinh Dai , Baek Minwoo , Kwak Dong-Bin , Lee Handol
Published: April 2023

Computational fluid dynamics simulations of fibrous filters with 56 combinations of different fiber sizes, packing densities, face velocities, and thicknesses were conducted for developing models that predict pressure drops across nanofiber filters. The accuracy of the simulation method was confirmed by comparing the numerical pressure drops to the experimental data obtained for polyacrylonitrile electrospun nanofiber filters. In the simulations, an aerodynamic slip effect around the surface of the small nanofibers was considered. The results showed that, unlike in the case of conventional filtration theory, pressure drops across the thin layers of electrospun nanofiber filters are not proportional to the thickness. This might be a critical factor for obtaining precise pressure drops across the electrospun nanofiber filters with extremely thin layers. Finally, we derived the product of drag coefficient and Reynolds number as a function of packing density, Knudsen number, and ratio of thickness to fiber diameter to get the correlation equation for pressure drop prediction. The obtained equation predicted the pressure drops across the nanofiber filters with the maximum relative difference of less than 15%.
Absorption versus adsorption: high-throughput computation of impurities in 2D materials
Authors: Davidsson Joel , Bertoldo Fabian , Thygesen Kristian S. , Armiento Rickard
Published: April 2023

Doping of a two-dimensional (2D) material by impurity atoms occurs via two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope 53 experimentally synthesized 2D monolayers by 65 different chemical elements in both absorption and adsorption sites. The resulting 17,598 doped monolayer structures were generated using the newly developed ASE —a Python tool to set up point defects in 2D and bulk materials—and subsequently relaxed by an automated high-throughput density functional theory (DFT) workflow. We find that interstitial positions are preferred for small dopants with partially filled valence electrons in host materials with large lattice parameters. In contrast, adatoms are favored for dopants with a low number of valence electrons due to lower coordination of adsorption sites compared to interstitials. The relaxed structures, characterization parameters, defect formation energies, and magnetic moments (spins) are available in an open database to help advance our understanding of defects in 2D materials.
Covalent bonded bilayers from germanene and stanene with topological giant capacitance effects
Authors: Zhang Binglei , Grassano Davide , Pulci Olivia , Liu Yang , Luo Yi , Conte Adriano Mosca , Kusmartsev Fedor Vasilievich , Kusmartseva Anna
Published: April 2023

The discovery of twisted bilayer graphene with tunable superconductivity has diverted great focus at the world of twisted van der Waals heterostructures. Here we propose a paradigm for bilayer materials, where covalent bonding replaces the van der Waals interaction between the layers. On the example of germanene-stanene bilayer, we show that such systems demonstrate fascinating topological properties and manifest giant capacitance effects of the order of C = 102μ F as well as dipole-like charge densities of q = 1 − 2 × 10−4μ C cm−2, showing promise for 2D ferroelectricity. The observed unique behaviour is closely linked to transverse strain-induced buckling deformations at the bilayer/substrate interface. In alternative GeSn bilayer structures with low twist angles the strain distortions trigger rich topological defect physics. We propose that the GeSn bilayer topology may be switched locally by a substrate-strain-induced electric fields. We demonstrate an approach to fabricate covalent bilayer materials, holding vast possibilities to transform applications technologies across solar, energy and optoelectronic sectors.
Mechanistic insights into the deformation and degradation of a 2D metal organic framework
Authors: Sahabudeen Hafeesudeen , Zhang Qiang , Liu Yue , Heuchel Matthias , Machatschek Rainhard
Published: April 2023

2D metal-organic frameworks (2D-MOFs) materials can be subjected to various modes of mechanical stresses and strains in a wide range of applications, for which their mechanical properties are critical to reach practical implementations. Despite the rapid developments focused on the preparation of ultrathin 2D-MOF materials, very little is known about their mechanical and degradation behavior. Here, we use the established 2D-MOF PdTCPP-Cu (NAFS-13) as model system, to introduce the Langmuir–Blodgett (LB) technique, combined with interfacial rheology, as a novel in situ method for direct determination of the in-plane Young’s modulus by simultaneously measuring the 2D shear and compression moduli of a 2D-MOF formed at the air-water interface. Furthermore, it can be used to evaluate mechanistic models describing the degradation kinetics of 2D MOFs. To provide a deeper understanding of the factors that determine the Young’s modulus observed in such a set up, we carried out nanoindentation measurements and molecular dynamics (MD) simulations based on classical force fields. This protocol allows us to gain mechanistic insights into the impact of structural defects, temperature, tensile and compression stress on the Young’s modulus of 2D MOFs.
Targeting Enterococcus faecalis HMG-CoA reductase with a non-statin inhibitor
Authors: Bose Sucharita , Steussy C. Nicklaus , López-Pérez Daneli , Schmidt Tim , Kulathunga Samadhi C. , Seleem Mohamed N. , Lipton Mark , Mesecar Andrew D. , Rodwell Victor W. , Stauffacher Cynthia V.
Published: April 2023

HMG-CoA reductase (HMGR), a rate-limiting enzyme of the mevalonate pathway in Gram-positive pathogenic bacteria, is an attractive target for development of novel antibiotics. In this study, we report the crystal structures of HMGR from Enterococcus faecalis (efHMGR) in the apo and liganded forms, highlighting several unique features of this enzyme. Statins, which inhibit the human enzyme with nanomolar affinity, perform poorly against the bacterial HMGR homologs. We also report a potent competitive inhibitor (Chembridge2 ID 7828315 or compound 315) of the efHMGR enzyme identified by a high-throughput, in-vitro screening. The X-ray crystal structure of efHMGR in complex with 315 was determined to 1.27 Å resolution revealing that the inhibitor occupies the mevalonate-binding site and interacts with several key active site residues conserved among bacterial homologs. Importantly, 315 does not inhibit the human HMGR. Our identification of a selective, non-statin inhibitor of bacterial HMG-CoA reductases will be instrumental in lead optimization and development of novel antibacterial drug candidates.
LncAABR07053481 inhibits bone marrow mesenchymal stem cell apoptosis and promotes repair following steroid-induced avascular necrosis
Authors: Wang Tao , Xie Zhi-Hong , Wang Lei , Luo Hong , Zhang Jian , Dong Wen-Tao , Zheng Xiao-Han , Ye Chuan , Tian Xiao-Bin , Liu Gang , Zhu Xue-Song , Li Yan-Lin , Kang Qing-Lin , Zhang Fei , Peng Wu-Xun
Published: April 2023

The osteonecrotic area of steroid-induced avascular necrosis of the femoral head (SANFH) is a hypoxic microenvironment that leads to apoptosis of transplanted bone marrow mesenchymal stem cells (BMSCs). However, the underlying mechanism remains unclear. Here, we explore the mechanism of hypoxic-induced apoptosis of BMSCs, and use the mechanism to improve the transplantation efficacy of BMSCs. Our results show that the long non-coding RNA AABR07053481 (LncAABR07053481) is downregulated in BMSCs and closely related to the degree of hypoxia. Overexpression of LncAABR07053481 could increase the survival rate of BMSCs. Further exploration of the downstream target gene indicates that LncAABR07053481 acts as a molecular “sponge” of miR-664-2-5p to relieve the silencing effect of miR-664-2-5p on the target gene Notch1. Importantly, the survival rate of BMSCs overexpressing LncAABR07053481 is significantly improved after transplantation, and the repair effect of BMSCs in the osteonecrotic area is also improved. This study reveal the mechanism by which LncAABR07053481 inhibits hypoxia-induced apoptosis of BMSCs by regulating the miR-664-2-5p/Notch1 pathway and its therapeutic effect on SANFH.
Distinct transcriptomic and epigenomic modalities underpin human memory T cell subsets and their activation potential
Authors: Rose James R. , Akdogan-Ozdilek Bagdeser , Rahmberg Andrew R. , Powell Michael D. , Hicks Sakeenah L. , Scharer Christopher D. , Boss Jeremy M.
Published: April 2023

Human memory T cells (MTC) are poised to rapidly respond to antigen re-exposure. Here, we derived the transcriptional and epigenetic programs of resting and ex vivo activated, circulating CD4+ and CD8+ MTC subsets. A progressive gradient of gene expression from naïve to TCM to TEM is observed, which is accompanied by corresponding changes in chromatin accessibility. Transcriptional changes suggest adaptations of metabolism that are reflected in altered metabolic capacity. Other differences involve regulatory modalities comprised of discrete accessible chromatin patterns, transcription factor binding motif enrichment, and evidence of epigenetic priming. Basic-helix-loop-helix factor motifs for AHR and HIF1A distinguish subsets and predict transcription networks to sense environmental changes. Following stimulation, primed accessible chromatin correlate with an augmentation of MTC gene expression as well as effector transcription factor gene expression. These results identify coordinated epigenetic remodeling, metabolic, and transcriptional changes that enable MTC subsets to ultimately respond to antigen re-encounters more efficiently.
Pharmacophoric-constrained heterogeneous graph transformer model for molecular property prediction
Authors: Jiang Yinghui , Jin Shuting , Jin Xurui , Xiao Xianglu , Wu Wenfan , Liu Xiangrong , Zhang Qiang , Zeng Xiangxiang , Yang Guang , Niu Zhangming
Published: April 2023

Informative representation of molecules is a crucial prerequisite in AI-driven drug design and discovery. Pharmacophore information including functional groups and chemical reactions can indicate molecular properties, which have not been fully exploited by prior atom-based molecular graph representation. To obtain a more informative representation of molecules for better molecule property prediction, we propose the Pharmacophoric-constrained Heterogeneous Graph Transformer (PharmHGT). We design a pharmacophoric-constrained multi-views molecular representation graph, enabling PharmHGT to extract vital chemical information from functional substructures and chemical reactions. With a carefully designed pharmacophoric-constrained multi-view molecular representation graph, PharmHGT can learn more chemical information from molecular functional substructures and chemical reaction information. Extensive downstream experiments prove that PharmHGT achieves remarkably superior performance over the state-of-the-art models the performance of our model is up to 1.55% in ROC-AUC and 0.272 in RMSE higher than the best baseline model) on molecular properties prediction. The ablation study and case study show that our proposed molecular graph representation method and heterogeneous graph transformer model can better capture the pharmacophoric structure and chemical information features. Further visualization studies also indicated a better representation capacity achieved by our model.
Accessible light-controlled knockdown of cell-free protein synthesis using phosphorothioate-caged antisense oligonucleotides
Authors: Hartmann Denis , Booth Michael J.
Published: April 2023

Controlling cell-free expression of a gene to protein with non-invasive stimuli is vital to the future application of DNA nanodevices and synthetic cells. However, little emphasis has been placed on developing light-controlled ‘off’ switches for cell-free expression. Light-activated antisense oligonucleotides have been developed to induce gene knockdown in living cells; however, they are complicated to synthesise and have not been tested in cell-free systems. Developing simple, accessible methods to produce light-activated antisense oligonucleotides will be crucial for allowing their application in cell-free biology and biotechnology. Here, we report a mild, one-step method for selectively attaching commercially-available photoremovable protecting groups, photocages, onto phosphorothioate linkages of antisense oligonucleotides. Using this photocaging method, upon illumination, the original phosphorothioate antisense oligonucleotide is reformed. Photocaged antisense oligonucleotides, containing mixed phosphorothioate and phosphate backbones, showed a drastic reduction in duplex formation and RNase H activity, which was recovered upon illumination. We then demonstrated that these photocaged antisense oligonucleotides can be used to knock down cell-free protein synthesis using light. This simple and accessible technology will have future applications in light-controlled biological logic gates and regulating the activity of synthetic cells.
Guiding principles for the responsible development of artificial intelligence tools for healthcare
Authors: Badal Kimberly , Lee Carmen M. , Esserman Laura J.
Published: April 2023

Several principles have been proposed to improve use of artificial intelligence (AI) in healthcare, but the need for AI to improve longstanding healthcare challenges has not been sufficiently emphasized. We propose that AI should be designed to alleviate health disparities, report clinically meaningful outcomes, reduce overdiagnosis and overtreatment, have high healthcare value, consider biographical drivers of health, be easily tailored to the local population, promote a learning healthcare system, and facilitate shared decision-making. These principles are illustrated by examples from breast cancer research and we provide questions that can be used by AI developers when applying each principle to their work.
Indigenous peoples and local communities as partners in the sequencing of global eukaryotic biodiversity
Authors: Mc Cartney Ann. M. , Head M. A. , Tsosie K. S. , Sterner B. , Glass J. R. , Paez S. , Geary J. , Hudson M.
Published: April 2023

The aim to sequence, catalog, and characterize the genomes of all of Earth’s eukaryotic biodiversity is the shared mission of many ongoing large-scale biodiversity genomics initiatives. Reference genomes of global flora and fauna have the potential to inform a broad range of major issues facing both biodiversity and humanity, such as the impact of climate change, the conservation of endangered species and ecosystems, public health crises, and the preservation and enhancement of ecosystem services. Biodiversity is dramatically declining: 28% of species being assessed by the IUCN are threatened with extinction, and recent reports suggest that a transformative change is needed to conserve and protect what remains. To provide a collective and global genomic response to the biodiversity crisis, many biodiversity genomics initiatives have come together, creating a network of networks under the Earth BioGenome Project. This network seeks to expedite the creation of an openly available, “public good” encyclopedia of high-quality eukaryotic reference genomes, in the hope that by advancing our basic understanding of nature, it can lead to the transformational scientific developments needed to conserve and protect global biodiversity. Key to completing this ambitious encyclopedia of reference genomes, is the ability to responsibly, ethically, legally, and equitably access and use samples from all of the eukaryotic species across the planet, including those that are under the custodianship of Indigenous Peoples and Local Communities. Here, the biodiversity genomics community is subject to the provisions codified in international, national, and local legislations and customary community norms, principles, and protocols. We propose a framework to support biodiversity genomic researchers, projects, and initiatives in building trustworthy and sustainable partnerships with communities, providing minimum recommendations on how to access, utilize, preserve, handle, share, analyze, and communicate samples, genomics data, and associated Traditional Knowledge obtained from, and in partnership with, Indigenous Peoples and Local Communities across the data-lifecycle.
A heterogeneous Pd complex catalyst for allylation with allylic alcohols enhanced by an aluminum-doped mesoporous silica support
Authors: Ding Siming , Manaka Yuichi , Nambo Masayuki , Chun Wang-Jae , Tomita Ikuyoshi , Motokura Ken
Published: April 2023

Concerted catalysis between an immobilized Pd complex and Lewis acidic Al sites in a support framework for allylation reaction.
Definition and exploration of realistic chemical spaces using the connectivity and cyclic features of ChEMBL and ZINC
Authors: Cauchy Thomas , Leguy Jules , Da Mota Benoit
Published: April 2023

For the generation of realistic molecules, we introduce and stress the importance of a new filter based on cyclic features, in addition to connectivity feature filtering (based on ECFP4).
The role of cation size in the ordered–disordered phase transition temperature and cation hopping mechanism based on LiCB11H12
Authors: Sau Kartik , Takagi Shigeyuki , Ikeshoji Tamio , Kisu Kazuaki , Sato Ryuhei , Orimo Shin-ichi
Published: April 2023

The ordered–disordered transition temperature is reduced significantly with increasing cationic sizes. A possible principle for creating better ion-conducting materials is to have smaller cations in a larger unit cell.
Organosilica nanoparticles containing sodium borocaptate (BSH) provide new prospects for boron neutron capture therapy (BNCT): efficient cellular uptake and enhanced BNCT efficacy
Authors: Laird Mathilde , Matsumoto Kotaro , Higashi Yuya , Komatsu Aoi , Raitano Art , Morrison Kendall , Suzuki Minoru , Tamanoi Fuyuhiko
Published: April 2023

BSH-containing mesoporous organosilica nanoparticles improve the boron uptake into cells and enhance BNCT efficacy.
Sulfide organic polymers as novel and efficient metal-free heterogeneous Lewis acid catalysts for esterification reactions
Authors: Melero M. , Díaz U. , Llabrés i Xamena F. X.
Published: April 2023

Organosulfide-based covalent organic polymers (SOPs) were prepared, via click processes, through SN2 or thiol–yne coupling reactions, which exhibited high conversions and efficient recyclability for carboxylic acid esterification reactions.
A molecular–mechanical link in shear-induced self-assembly of a functionalized biopolymeric fluid
Authors: Pavlovskaya Galina E. , Meersmann Thomas
Published: April 2023

23Na multiple quantum filtered (MQF) rheo-NMR methods were applied to probe the molecular foundation for flow induced self-assembly in 0.5% κ-carrageenan fluid.
Importance of spin-triplet excited-state character in the reverse intersystem crossing process of spiro-based TADF emitters
Authors: Li Jiaqi , Tian Tian , Guo Dongxue , Li Tingyu , Zhang Mingfan , Zhang Houyu
Published: April 2023

By fine tuning the D–A interactions, spiro-based TADF molecules show similar CT transitions in S1and five different characters in T1, which determine the physical parameters of the SOC constant andλ, thus affecting the RISC process.
Low shrinkage bulk-filled dental resin composites with non-estrogenic dimethacrylate
Authors: Ma Xinyue , Zhang Xiaoqing , Huang Xiangya , Liu Fang , He Jingwei , Mai Sui
Published: April 2023

Improved physicochemical and biological properties of dental resin composites (DRCs) are found through the introduction of non-estrogenic dimethacrylate, providing new possibilities of novel Bis-GMA free bulk-filled DRCs with low shrinkage stress.
Tunable phosphorization degree of CoxPy@N,P-doped carbon as a highly-active bifunctional electrocatalyst for rechargeable zinc–air batteries
Authors: Liu Yang , Li Chen , Yuan Min , Zhang Xinghao , Lan Haikuo , Chen Yuting , Tian Minge , Liu Kang , Wang Lei
Published: April 2023

CoxPy@NPPC was developed by precise control the degree of phosphorylation in one-step carbonization of CoCo-PBA and MPSA. The prepared nanocatalyst can be used as a highly-active bifunctional electrocatalyst for rechargeable zinc–air batteries.
The effect of the C5-substituent on regioselectivity in the Rh(i)-catalyzed intermolecular transannulation of 1,2,3-thiadiazoles with phenylacetylene
Authors: Tokareva Marina A. , Pernik Indrek , Messerle Barbara A. , Glukhareva Tatiana V. , Keaveney Sinead T.
Published: April 2023

The nature of the C5-substituent on the 1,2,3-thiadiazole ring has a remarkable effect on regioselectivity of the intermolecular transannulation of thiadiazole substrates with phenylacetylene leading to different thiophene regioisomers.
Accurate modulation of NiS cocatalysts on the photoelectron transfer sites of BiVO4 for photocatalytic H2O2 generation
Authors: Shi Haiyang , Li Shuaikang , Wang Min , Yin Xinyu , Huang Junxian , Qi Wenjing , Wang Xuefei , Wang Ping , Chen Feng , Yu Huogen
Published: April 2023

A sulfur-mediated photodeposition method is used to accurate modulate NiS cocatalyst at photoelectron transfer sites of BiVO4, which markedly boosts photocatalytic activity of interfacial O2 reduction to H2O2 for BiVO4.
Template synthesis of an intermediate in silver salt metathesis using a calix[4]arene-based diphosphine ligand
Authors: Emerson-King Jack , Chaplin Adrian B.
Published: April 2023

Structural elucidation of Cl→Ag+ bonding using a cavitand-based ligand.
Degradation of organic contaminants by peroxymonosulfate activated with zeolitic imidazolate framework-based catalysts: performances, mechanisms and stability
Authors: Guo Chao , Cheng Min , Zhang Gaoxia , Xiong Weiping , Zhou Chengyun , Song Biao , Du Li , Li Ling , Tang Chensi , Wang Guangfu , Liu Hongda
Published: April 2023

ZIF-based catalysts have great potential for PMS activation in environmental treatment. State of the art and prospects in recent breakthroughs are presented in this review.
Oriented generation of singlet oxygen in H2O2activation for water decontamination: regulation of oxygen vacancies over α-MnO2nanocatalysts
Authors: Chen Xixi , Li Yanjun , Fu Wanyi , Tian Shuanghong , Yang Yulong , Yang Kai , Xu Xuanbo , Zhang Xihui
Published: April 2023

Regulating the abundance of oxygen vacancies over α-MnO2nanocatalysts achieves the oriented generation of1O2for efficient degradation of pharmaceuticals.
Achieving remarkable energy storage enhancement in polymer dielectrics via constructing an ultrathin Coulomb blockade layer of gold nanoparticles
Authors: Xia Shuimiao , Shi Zhicheng , Sun Kai , Yin Peng , Dastan Davoud , Liu Yao , Cui Hongzhi , Fan Runhua
Published: April 2023

Gold nanoparticles are introduced into polymeric films via an easy-operated sputtering and hot-pressing process. An ultralow amount of gold nanoparticles results in remarkably improved breakdown strength, permittivity and energy density.
Evolution of nanostructured skin patches towards multifunctional wearable platforms for biomedical applications
Authors: Rybak Daniel , Su Yu-Chia , Li Yang , Ding Bin , Lv Xiaoshuang , Li Zhaoling , Yeh Yi-Cheun , Nakielski Pawel , Rinoldi Chiara , Pierini Filippo , Dodda Jagan Mohan
Published: April 2023

Skin patches (SPs) have rapidly advanced to rehabilitation, health monitoring, self-powered and integrated systems. Accordingly, design of nanomaterials, flexible substrates, hydrogels and nanofibers can facilitate the therapeutic application of SPs.
Opportunities and challenges in aqueous nitrate and nitrite reduction beyond electrocatalysis
Authors: Yang Guanling , Zhou Pengfei , Liang Jinsheng , Li Hao , Wang Fei
Published: April 2023

Nitrate (NO3−) and nitrite (NO2−) ions are common health-threatening contaminants in water. Thermal catalytic hydrogenation is a promising strategy to reduce nitrate and nitrite during water treatment.
Carbon dots/platinum nanoparticles-loaded mesoporous silica for synergistic photodynamic/catalytic therapy of hypoxic tumors
Authors: Liang Ke , Zhao Fanghao , Nan Fuchun , Wang Jian , Zhang Yunxiu , Li Jian , Xue Xiaokuang , Chen Tiejin , Kong Lin , Ge Jiechao , Wang Pengfei
Published: April 2023

The HA-PCD therapeutic mechanism for synergistic photodynamic/catalytic therapy of hypoxic tumors.
Recent progress in the development of single-atom electrocatalysts for highly efficient hydrogen evolution reactions
Authors: Ren Bianqing , Cao Jing , Zhang Huimin , Han Ce , Xu Weilin
Published: April 2023

This review highlights recent progress in single-atom electrocatalysts for highly efficient HERs including synthesis and characterization methods, recent advances and feasible design strategies.
Electrochemical oxidative C(sp3)–H/O–H cross-coupling for the synthesis of α-acyloxyketones
Authors: Wu Jiwei , Shi Haowen , Liu Jianguo , Wang Ruiyou , Zhou Jie , Xu Xiao-Lan , Xu Hua-Jian
Published: April 2023

A simple and efficient method is reported for the synthesis of α-acyloxyketones in moderate to excellent yields from carboxylic acids and ketones via electrochemical oxidative C(sp3)–H/O–H cross-coupling under metal- and oxidant-free conditions.
Bipodonines A–J, a new class of natural sesquiterpenes with a 2-(tetrahydro-2H-pyran-2-yl)propan-2-ol system from the fungus Bipolaris cynodontis DJWT-01
Authors: Shu Yan , Feng Shi-Yu , Zhang Sheng-Qi , Tian Xun , Zhao Yun-Li , Yang Hua-Juan , Wang Jia-Xin , He Gui-Ling , Zhou Hao , Wang Jia-Peng , Cai Le , Ding Zhong-Tao
Published: April 2023

A new class of natural sesquiterpenes with a 2-(tetrahydro-2H-pyran-2-yl)propan-2-ol system from the fungus Bipolaris cynodontis DJWT-01. Bipodonines A and B featuring γ- and δ-lactone might be degradative derivatives of polyketide–terpenoid.
Engineering aBacillus subtilisesterase for selective hydrolysis ofd,l-menthyl acetate in an organic solvent-free system
Authors: Qiao Jingjing , Yang Duxia , Feng Yingting , Wei Wan , Liu Xun , Zhang Yinjun , Zheng Jianyong , Ying Xiangxian
Published: April 2023

Esterase/lipase-catalyzed selective hydrolysis ofd,l-menthyl esters has become one of the promising approaches for producingl-menthol, one of the most important flavoring chemicals with extensive uses.
Synthesis of 3,4-dihydroisoquinolin-1(2H)-one derivatives and their antioomycete activity against the phytopathogen Pythium recalcitrans
Authors: Wang Delong , Li Min , Li Jing , Fang Yali , Zhang Zhijia
Published: April 2023

A collection of 3,4-dihydroisoquinolin-1(2H)-one derivatives were synthesized by Castagnoli–Cushman reaction to screen antioomycete agents against Pythium recalcitrans.
Leaching of phosphate ores with lower dissolution of metallic impurities: the dual role of sodium oleate
Authors: Zhou Yuhe , Zheng Guocan , Cen Shaodou , Liu Renlong , Tao Changyuan
Published: April 2023

A suitable surfactant, sodium oleate, is used to improve the phosphorus leaching efficiency while reducing the dissolution of metallic impurities, allowing for highly-efficient utilization of phosphate ores and high-purity phosphoric acid production.
Photoelectrocatalytic activity of silicon nanowires decorated with electroless copper nanoparticles and graphene oxide using a plasma jet for removal of methyl orange under visible light
Authors: Hernández Rodríguez Carlos , Pérez Bueno José de Jesús , Maldonado Pérez Alejandra Xochitl , Ruiz Flores Missael , Oza Goldie
Published: April 2023

Silicon nanowires (SiNWs) have been studied due to their interesting properties, such as light trapping and catalytic activity for removing organic molecules.
MnFe2O4@SiO2@CeO2 core–shell nanostructures for applications in water remediation
Authors: Dee Garret , Shayoub Hend , McNeill Helen , Lozano Itziar Sánchez , Rafferty Aran , Gun'ko Yurii K.
Published: April 2023

Magnetic core–shell nanoparticles have been synthesised, characterised and used for methylene blue dye removal from water. They can be magnetically extracted and show no reduction in efficiency after several cycles.
Copper(i)-catalyzed click chemistry in deep eutectic solvent for the syntheses of β-d-glucopyranosyltriazoles
Authors: Sethi Subrat , Jana Narayan Ch. , Panda Surajit , Maharana Suraj Kumar , Bagh Bidraha
Published: April 2023

A well-defined copper(i)–iodide complex was effectively utilized as an active catalyst for azide–alkyne cycloaddition to synthesize various 1,4-disubstituted 1,2,3-glucopyranosyltriazoles in deep eutectic solvents as a reusable reaction media.
Atomically precise thiolate-protected gold nanoclusters: current advances in solar-powered photoredox catalysis
Authors: Liang Hao , Chen Qing , Mo Qiao-Ling , Wu Yue , Xiao Fang-Xing
Published: April 2023

The latest developments in atomically precise gold nanocluster based photosystems for solar energy conversion are comprehensively summarized and elucidated.
Dendritic polyglycerolsulfate-SS-poly(ester amide) micelles for the systemic delivery of docetaxel: pushing the limits of stability through the insertion of π–π interactions
Authors: Braatz Daniel , Peter Justus H. , Dimde Mathias , Quaas Elisa , Ludwig Kai , Achazi Katharina , Schirner Michael , Ballauff Matthias , Haag Rainer
Published: April 2023

Highly stable micelles are facilitated by π–π interactions in an amphiphilic block copolymer system consisting of dPGS-SS-POxPPh-Py, where each building block contributes a particular ability.
Performance improvement of a sol–gel ZTO-based TFT due to an interfacial SnOxdopant layer
Authors: Jhang Wun-Ciang , Chen Pin-Han , Hsu Chih-Chieh , Nanda Umakanta
Published: April 2023

Here we combine the features of SnOxand ZTO semiconductors to produce a high-performance ZTO/SnOx/ZTO TFT.
Near 0 eV HOMO offset enable high-performance nonfullerene organic solar cells with large open circuit voltage and fill factor
Authors: Wang Liwen , Zhang Cai’e , Su Zhiyi , Wang Yikai , Su Wenli , Man Xuyan , Ma Zaifei , Zhang Wenkai , Li Cuihong , Yang Chuluo , Bo Zhishan
Published: April 2023

Blending the donor and acceptor with a near zero HOMO offset can realize high-performance nonfullerene organic solar cells with large open circuit voltage and fill factor.
Improving the crystallization and properties of CZTSSe film by adding NaTFSI in the precursor solution
Authors: Xu Haoyu , Guo Xuanyang , Yang Hui , Zhou Qing , Liu Shiyan , Gao Haifeng , Gao Chao , Yu Wei
Published: April 2023

NaTFSI addition in the precursor solution of CZTSSe improves the crystalline quality and defect structure of the absorption layer film, thereby enhancing the efficiency of devices.
Age–energy‐aware trajectory planning for UAV‐assisted data collection in Internet of Things
Authors: Chen Hao , Jia Zekun , Ma Nan , Liu Yiming , Yao Yuanyuan , Qin Xiaoqi
Published: April 2023

Unmanned aerial vehicles (UAVs) are employed as mobile relay nodes to enable timely remote monitoring by collecting information from monitoring devices and transferring the collected information to base station. The freshness of delivered information is critical to system performance, which can be quantified by the concept of age of information (AoI). Nevertheless, the fresher information comes at the cost of higher energy consumption at UAVs. Considering the limited onboard energy, it is essential to strike a balance between the age of delivered information and the required energy budget. here, both straight trajectory and circular trajectory of UAV are considered, and study a problem with the goal of supporting timely data collection while minimizing the energy consumption at UAV. The problem is formulated as a multi‐criteria optimization problem by jointly considering the aging of collected information, the trajectory planning of UAV and energy consumption at UAV. To solve the formulated problem, a solution procedure to find a sequence of Pareto‐optimal points is proposed. Simulation results demonstrate the Pareto‐optimal curve, which yields the energy‐efficient UAV trajectory for timely data collection.
CenLight: Centralized traffic grid signal optimization via action and state decomposition
Authors: Wu Jia , Ran Yunchuan , Lou Yican , Shu Lingzhou
Published: April 2023

The centralized traffic grid signal control by the reinforcement learning method is challenging due to the difficulties of searching policy in the large state and action space. In order to solve these problems, a deep reinforcement learning (DRL) method via the action and state decomposition mechanism is proposed. We apply long short‐term memory to construct the agent which decomposes the high‐dimensional state and action space into sub‐spaces and makes decisions incrementally. This is a significant difference between our method and other methods. Through the specifically designed structure of the agent, the difficulty of searching policies can be mitigated, and our method can effectively control the traffic lights in a grid with hundreds of intersections. Experiments on synthetic data and real‐world data show that our method has better performance than traditional control methods and state‐of‐the‐art DRL‐based methods with an improvement of 21% on the queue length on synthetic data and the best travel time with an improvement of 9.35% on real‐world data.
Design of multi‐input single output DC–DC converter with preserved output voltage under source‐fault
Authors: Dhananjaya M. , Chaitanya B. Krishna , Babu Thanikanti Sudhakar , Potnuru Devendra , Aljafari Belqasem , Kannan Ramani , Lohani Tarun Kumar
Published: April 2023

Multi‐input converters play an important role in integrating the independent energy sources utilized in the grid‐connected system and electric vehicle (EV) applications. In this scenario, several types of multi‐input converters are presented in the literature. Most of the MICs are operated using a time‐sharing scheme. This leads to a restricted duty cycle which limits the energy sources utilization and output voltage. To overcome the aforementioned limitations, a multi‐input single‐output (MISO) boost converter is proposed. It can improve the utilization of energy sources and output voltage with a reduction in the part count. To verify the feasibility of the proposed scheme, a 200 W prototype circuit is developed; simulation and experimental results are validated.
A hybrid arm‐multiplexing MMC for DC fault ride‐through without blocking
Authors: Wang Yi , Li Yuwei , Wang Chen , Tao Jianye
Published: April 2023

Considering both the DC fault ride‐through (FRT) and lightweight requirements of modular multilevel converter (MMC), this paper proposes a hybrid arm‐multiplexing modular multilevel converter (HAM‐MMC). The phase leg of the proposed MMC topology is divided into upper, middle, and lower arms, configured with full‐bridge submodules (FBSMs), half‐bridge submodules (HBSMs), and FBSMs, respectively. The time‐division multiplexing of middle arms between upper and lower arms is achieved by introducing arm selection switches, which considerably enhances the submodule utilization and thus minimizes the submodule number. The structure and zero voltage switching strategy of arm selection switches are presented, and a modified sorting algorithm is developed for capacitor voltage balance. The negative level output capability of FBSMs in upper and lower arms allows the DC voltage to be reduced in response to DC faults. Compared with the conventional hybrid MMC composed of HBSMs and FBSMs in a 1:1 ratio, the HAM‐MMC has the same power quality and DC FRT capability, but uses 25% fewer capacitors for lightweight. Simulation results demonstrate that the proposed HAM‐MMC can smoothly ride through DC voltage dip without interrupting power transmission, and can also rapidly resume normal operation after a zero‐voltage disturbance.
The X-ray activity of F stars with hot Jupiters: KELT-24 versus WASP-18
Authors: Pillitteri I. , Colombo S. , Micela G. , Wolk S. J.
Published: April 2023

X-rays emitted by the coronae of solar-type stars are a feature present in up to late-A types during the main sequence phase. F stars, either with or without hot Jupiters, are usually X-ray emitters. The very low level of X-ray emission of the F5 star WASP-18 despite its relatively young age and spectral type is thus quite peculiar. In this paper we compare the X-ray activity of KELT-24 to that of WASP-18. KELT-24 is an F5 star nearly coeval to the Hyades stars that hosts a 5 MJup in a 5.6-day period orbit. The properties of the KELT-24 system are similar to, although less extreme than, those of WASP-18. We observed KELT-24 with XMM-Newton for a total of 43 ks in order to test if the X-ray activity of this star is depressed by the interaction with its massive hot Jupiter, as is the case of WASP-18. KELT-24 is detected in combined EPIC images with a high significance level. Its average coronal spectrum is well described by a cool component at 0.36 keV and a hotter component at 0.98 keV. We detected a flare with a duration of about 2 ks, during which the coronal temperature reached 3.5 keV. The unabsorbed quiescent flux in 0.3–8.0 keV is ∼1.33 × 10−13 erg s−1 cm−2, corresponding to a luminosity of 1.5 × 1029 erg s−1 at the distance of the star. The luminosity is well within the range of the typical X-ray luminosity of F stars in Hyades, which are coeval. We conclude that the activity of KELT-24 appears normal, as expected, and is not affected by any star–planet interaction. From the analysis of TESS light curves, we infer a distribution of optical flares for KELT-24 and WASP-18. Small optical flickering similar to flares is recognized in WASP-18 but at lower levels of energy and amplitude than in KELT-24. We discuss the causes of the low activity of WASP-18. Either WASP-18b could hamper the formation of a corona bright in X-rays in its host star through some form of tidal interaction, or the star has entered a minimum of activity similar to the solar Maunder minimum. This latter hypothesis would make WASP-18 among the few candidates showing such a quench of stellar activity.
Evolution of rotating massive stars with new hydrodynamic wind models
Authors: Gormaz-Matamala A. C. , Cuadra J. , Meynet G. , Curé M.
Published: April 2023

Context. Mass loss due to radiatively line-driven winds is central to our understanding of the evolution of massive stars in both single and multiple systems. This mass loss plays a key role in modulating the stellar evolution at different metallicities, particularly in the case of massive stars with M* ≥ 25 M⊙.

Aims. We extend the evolution models introduced in Paper I, where the mass-loss recipe is based on the simultaneous calculation of the wind hydrodynamics and the line acceleration, by incorporating the effects of stellar rotation.

Methods. As in Paper I, we introduce a grid of self-consistent line-force parameters (k, α, δ) for a set of standard evolutionary tracks using GENEC. Based on this grid, we analysed the effects of stellar rotation, CNO abundances, and He/H ratio on the wind solutions to derive additional terms for the recipe with which we predict the self-consistent mass-loss rate, Ṁsc. With this, we generated a new set of evolutionary tracks with rotation for MZAMS = 25, 40, 70, and 120 M⊙, and for metallicities Z = 0.014 (Galactic) and 0.006 (Large Magellanic Cloud).

Results. In addition to the expected correction factor due to rotation, the mass-loss rate decreases when the surface becomes more helium rich, especially in the later moments of the main-sequence phase. The self-consistent approach gives lower mass-loss rates than the standard values adopted in previous GENEC evolution models. This decrease strongly affects the tracks of the most massive models. Weaker winds allow the star to retain more mass, but also more angular momentum. As a consequence, weaker wind models rotate faster and show a less efficient mixing in their inner stellar structure at a given age.

Conclusions. The self-consistent tracks predict an evolution of the rotational velocities through the main sequence that closely agrees with the range of v sin i values found by recent surveys of Galactic O-type stars. As subsequent implications, the weaker winds from self-consistent models also suggest a reduction of the contribution of the isotope 26Al to the interstellar medium due to stellar winds of massive stars during the MS phase. Moreover, the higher luminosities found for the self-consistent evolutionary models suggest that some populations of massive stars might be less massive than previously thought, as in the case of Ofpe stars at the Galactic centre. Therefore, this study opens a wide range of consequences for further research based on the evolution of massive stars.
Study on the combined use of solar and water energy in power supply systems
Authors: Kodirov Dilshod , Kushakov Gulmurod
Published: April 2023

This article discusses the development of a system for the combined use of solar and water energy based on a systematic approach to power supply. An improved physical model has been developed based on a model for predicting the production of electricity, taking into account the power and time of solar radiation, the amount and speed of water flow. At the same time, the share of electricity in the use of solar and water energy was determined simultaneously, depending on the conditions for the uninterrupted supply of consumers with the daily necessary electricity. The assessment of indicators of the combined use of solar and water energy and the definition of energy efficiency were developed by the authors on the basis of an increase in the share of electricity obtained from renewable energy sources in the electricity supply, which is explained by the coincidence of theoretical and experimental results.
Simulation of oscillations of composite pipelines conveying pulsating fluid
Authors: Komilova Kholidakhon , Shakhobiddinova Zardila , Ismoilov Davronbek , Ismailov Astan
Published: April 2023

The article considers the problem of vibrations of straight sections of the pipeline based on the theory of beams. A mathematical model of the dynamics of a straight viscoelastic pipe with a pulsating fluid is developed. The speed of a pulsating fluid is assumed to be harmonically fluctuating and has the following form:V(t) = υ0(1 + μ1cosϖt). The mathematical model of the problem is simplified using the Bubnov-Galerkin approach to the solution of a set of common integro-differential equations with time as an independent variable. A numerical approach based on the removal of the singularity in the relaxation kernel of the integral operator is used to solve integro-differential equations. A numerical approach for the unknowns was used to get the system of algebraic equations. The Gauss technique is used to resolve a set of algebraic equations. The dynamics of fluid-transporting viscoelastic pipes have difficulties that can be solved computationally.
Changes in the granulometric composition of Zarafshan river soils under irrigation and comparative analysis
Authors: Kenjaev Yunus
Published: April 2023

According to the granulometric composition of all soil types (typical, light gray, gray-meadow and meadow-alluvial) located on terraces I - II - III of the Zarafshan oasis, it is mainly medium and heavy sand, physical clay (<0.01 mm) and large dust (0.05 – 0.01 mm), medium dust (0.01 – 0.005 mm), fine dust (0.005 – 0.001 mm) and silt particles due to irrigation for many years reduced sand particles and increased the amount of dust and silt particles in all layers of the soil . It is explained by the erosion of feldspar, mica-like substances in the sand particles, the increase of dust and silt particles in the upper layers of the soil as a result of irrigation, and the fact that certain parts are washed to the lower layers of the soil.
Study on the production of various dried products from apricot varieties
Authors: Usmanova Kamola , Islamov Soxib , Norkulova Zohida , Kobilova Guzal , Matchanova Muhabbat , Isakov Shokir , Khalmuradova Ezoza
Published: April 2023

This article is devoted to obtaining various methods of drying a zoned apricot cultivar in Uzbekistan. Before laying for drying, the sugar content of fresh fruits was 17-21.5%. The output of dried products was 15.3-19%, a relatively high yield is allocated when dried for dried apricots, kaisa (19-22%). A relatively good organoleptic assessment (4.4-4.5points) distinguishes the varieties from the apricot Yubileiny Navoi, Gulyungilyuchak, when dried for dried apricots.
Production of bentonite and humus natural organic substances from fluoride compounds
Authors: Boynazarov Bakhron , Berdiyev Tolib , Temirov Uktam , Ganiev Pirnazar , Usanbaev Najimuddin
Published: April 2023

In this paper, scientific research has been conducted on the production of fluoride disinfectants based on local raw materials in order to neutralize fluorine-contaminated soils in the vicinity of industrial enterprises. At the same time, the processes of fluoride ion binding of environmentally safe, biologically active drugs obtained on the basis of various bentonites, humic substances and chemically and physically modified bentonites were carried out in 0.1 normal sodium fluoride solution. Interaction of fluoride ion in fluoride solution with bentonite samples, oxidized charcoal, humic acid extracted from oxidized charcoal and humic calcium was studied in a wide range (100: 1 to 100:10) of the ratios of fluoride solution and the mentioned drugs.
Analysis of protein and oil content in seeds of soybean collection varieties
Authors: Kholmurodova Guzal , Tangirova Gulchekhra , Rakhmankulov Murod , Yuldasheva Rano
Published: April 2023

The global need for food and protein is increasing as an expected consequence of the growth of the human population in the world, which by 2050 will reach 9 billion people. Already, about 1 billion people in the world are chronically malnourished. Field research was carried out in 2017-2021 on the experimental field of the Research Institute of Selection, Seed Production and Agricultural Technology of Cotton Growing. In the mid-early ripe variety sample CH3(-008), the protein content was medium protein (38.16%), and the oil content was medium oil (18.66%); in variety US-25 (-622), the protein content (40.00%) was above the average level, and the oil was medium oil and amounted to 19.05%. Intervarietal variation of protein was 1.0%, oil 1.56%. The minimum total indicator of protein and oil in soybean grain was 57.44±0.40 (Arletta variety), the maximum was 60.00±32.0% (Sparta variety).
Origin of the Proton Mass
Authors: Roberts Craig D.
Published: April 2023

Atomic nuclei lie at the core of everything visible; and at the first level of approximation, their atomic weights are simply the sum of the masses of all the neutrons and protons (nucleons) they contain. Each nucleon has a mass mN ≈ 1 GeV ≈ 2000-times the electron mass. The Higgs boson – discovered at the large hadron collider in 2012, a decade ago – produces the latter, but what generates the nucleon mass? This is a pivotal question. The answer is widely supposed to lie within quantum chromodynamics (QCD), the strong-interaction piece of the Standard Model. Yet, it is far from obvious. In fact, removing Higgs-boson couplings into QCD, one arrives at a scale invariant theory, which, classically, can’t support any masses at all. This contribution sketches forty years of developments in QCD, which suggest a solution to the puzzle, and highlight some of the experiments that can validate the picture.
Chiral symmetry breaking: Current experimental status and prospects
Authors: Friedrich Jan
Published: April 2023

Chiral symmetry, linked to the smallness of the quark masses compared to the QCD bound states, and its breaking pattern are exploited in effective field theory to describe a multitude of phenomena by a few low-energy constants. Those concern light-meson dynamics and decays, their couplings to photons and meson-nucleon interactions. Special emphasis is given to the pion properties, in terms of pion-pion low-energy scattering, the pion polarizability and the chiral anomaly, which describes the coupling of three pions to a photon. These properties are studied by the COMPASS collaboration at CERN since first data taking with pion beams in the year 2004, and several following campaigns. In the framework of the upcoming AMBER collaboration, it is planned to extend the studies to the kaon sector.