bluuebunny/crossref_metadata_2025_split huggingface dataset:
Probing Nanoscale Interactions of Antimicrobial Zinc Oxide Quantum Dots on Bacterial and Fungal Cell Surfaces
Authors: Gangadoo Sheeana , Xu Chenglong , Cozzolino Daniel , Latham Kay , Della Gaspera Enrico , Chapman James , Truong Vi Khanh 
Published: November 2021

AbstractThe need for novel antimicrobial agents in response to a growing antibiotic and antimicrobial resistance crisis is now at a breaking point. In this work, the use of 5 nm zinc oxide quantum dots (ZnO QDs), demonstrating rapid and high antimicrobial activity against Gram‐positive methicillin‐resistant Staphylococcus aureus and highly pathogenic yeast Candida auris cells under both non‐photocatalytic and photocatalytic conditions, is showcased. Results show ZnO QDs adhere and cluster around the microbial cell surfaces, and exhibit antimicrobial response toward attached cells, resulting in the cell membrane damage. With the introduction of ultraviolet‐A light, autogenous reactive oxygen species (ROS) are produced and caused further increase in cell membrane/wall disruption, in particular Gram‐negative Escherichia coli. Nanoscale Fourier transform infrared is used to further confirm the intrinsic biochemical changes that occur with the Gram‐negative cell membrane within 30 min and spectra demonstrate that biochemical alterations are achieved for the protein and carbohydrate component of the membrane, which is a common mechanism of ROS damage. Investigation of the cell membrane–material interaction and mechanism is crucial in developing and optimizing effective antimicrobial materials in combating the rise of antimicrobial resistance.
Aqueous Drop‐on‐Drop Impact on Super‐Repellent Surface
Authors: Han Xing , Tang Xin , Zhao Haibo , Li Jiaqian , Li Wei , Wang Liqiu 
Published: November 2021

AbstractAntiliquid‐accumulation on the surface is desired in practical applications. Super‐repellency of the surface reduces the interaction between impacting drop and the surface effectively. However, for horizontal super‐repellent surfaces, super‐repellency is not enough for liquid removal when drops keep coalescing and remain on the surface. The interaction between impacting drop and static drop can further be beneficial for antiliquid‐accumulation on the surface. Here, aqueous drop‐on‐drop impact on the super‐repellent surface is studied. Weber number of impacting drop and offset distance between drops control impacting outcomes (coalescence or bouncing), while the viscosity of drops influences fluid dynamics after the coalescence. The efficiency of released excess surface energy transferred into mechanical energy during coalescence can be 18.9% for upcoalescence, which is much higher than the efficiency for downcoalescence or in‐plane coalescence (≈6%) as reported in the literature. The bouncing between drops can reduce liquid accumulation on a super‐repellent wafer remarkably (99.1 vol% reduction of accumulated liquid), being a promising method for liquid removal.
Wearable, Breathable and Waterproof Triboelectric Nanogenerators for Harvesting Human Motion and Raindrop Energy
Authors: Yuan Wei , Zhang Chuguo , Zhang Baofeng , Wei Xuelian , Yang Ou , Liu Yuebo , He Lixia , Cui Shengnan , Wang Jie , Wang Zhong Lin 
Published: November 2021

AbstractSmart textiles capable of harvesting biomechanical energy via triboelectric effect have been well developed in the field of self‐powered wearable electronic products. However, it is still a challenge to manufacture self‐charging wearable electronic products with features of high triboelectric output, breathability and water resistance, simultaneously. Herein, a multifunctional wearable triboelectric nanogenerator (MW‐TENG) is designed with the functions of flexibility, excellent water resistance and air permeability to provide comfort and convenience in practical application. The maximum peak power density of the MW‐TENG can reach 1.03 W m–2 under the frequency of 3 Hz. Moreover, the MW‐TENG can be embedded in clothes and shoes to drive wearable electronic devices by harvesting human mechanical energy and raindrop energy. This work not only presents a kind of MW‐TENG with the functions of flexible, breathable, and waterproof, but also provides a practical strategy to design multifunctional self‐powered wearable electronic devices.
Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis
Authors: Hu Xueping , Pang Jinping , Zhang Jintu , Shen Chao , Chai Xin , Wang Ercheng , Chen Haiyi , Wang Xuwen , Duan Mojie , Fu Weitao , Xu Lei , Kang Yu , Li Dan , Xia Hongguang , Hou Tingjun 
Published: November 2021

AbstractBinding of different ligands to glucocorticoid receptor (GR) may induce different conformational changes and even trigger completely opposite biological functions. To understand the allosteric communication within the GR ligand binding domain, the folding pathway of helix 12 (H12) induced by the binding of the agonist dexamethasone (DEX), antagonist RU486, and modulator AZD9567 are explored by molecular dynamics simulations and Markov state model analysis. The ligands can regulate the volume of the activation function‐2 through the residues Phe737 and Gln738. Without ligand or with agonist binding, H12 swings from inward to outward to visit different folding positions. However, the binding of RU486 or AZD9567 perturbs the structural state, and the passive antagonist state appears more stable. Structure‐based virtual screening and in vitro bioassays are used to discover novel GR ligands that bias the conformation equilibria toward the passive antagonist state. HP‐19 exhibits the best anti‐inflammatory activity (IC50 = 0.041 ± 0.011 µm) in nuclear factor‐kappa B signaling pathway, which is comparable to that of DEX. HP‐19 also does not induce adverse effect‐related transactivation functions of GR. The novel ligands discovered here may serve as promising starting points for the development of GR modulators.
Mesopore Controls the Responses of Blood Clot‐Immune Complex via Modulating Fibrin Network
Authors: Wu Shiyu , Shan Zhengjie , Xie Lv , Su Mengxi , Zeng Peisheng , Huang Peina , Zeng Lingchan , Sheng Xinyue , Li Zhipeng , Zeng Gucheng , Chen Zhuofan , Chen Zetao 
Published: November 2021

AbstractFormation of blood clots, particularly the fibrin network and fibrin network‐mediated early inflammatory responses, plays a critical role in determining the eventual tissue repair or regeneration following an injury. Owing to the potential role of fibrin network in mediating clot‐immune responses, it is of great importance to determine whether clot‐immune responses can be regulated via modulating the parameters of fibrin network. Since the diameter of D‐terminal of a fibrinogen molecule is 9 nm, four different pore sizes (2, 8, 14, and 20 nm) are rationally selected to design mesoporous silica to control the fibrinogen adsorption and modulate the subsequent fibrin formation process. The fiber becomes thinner and the contact area with macrophages decreases when the pore diameters of mesoporous silica are greater than 9 nm. Importantly, these thinner fibers grown in pores with diameters larger than 9 nm inhibit the M1‐polorazation of macrophages and reduce the productions of pro‐inflammatory cytokines and chemokines by macrophages. These thinner fibers reduce inflammation of macrophages through a potential signaling pathway of cell adhesion‐cytoskeleton assembly‐inflammatory responses. Thus, the successful regulation of the clot‐immune responses via tuning of the mesoporous pore sizes indicates the feasibility of developing advanced clot‐immune regulatory materials.
Donor–Acceptor Type Polymer Bearing Carbazole Side Chain for Efficient Dopant‐Free Perovskite Solar Cells
Authors: You Guofeng , Li Lihua , Wang Shuaiqi , Cao Jiabing , Yao Lu , Cai Wanzhu , Zhou Zhonggao , Li Kan , Lin Zhenghuan , Zhen Hongyu , Ling Qidan 
Published: November 2021

AbstractIn conventional n–i–p perovskite solar cells (PVSCs), electron donor (D)–acceptor (A) polymers have been found to be potential substitutes for doped spiro‐based small molecule hole‐transporting materials (HTMs) due to their excellent performance in hole mobility, film formability, and stability. Herein, a benzo[1,2‐b:4,5‐b′]dithiophene (BDT)‐benzodithiophene‐4,8‐dione (BDD) copolymer PBDB‐Cz is developed by employing carbazole as the conjugated side chain of BDT. PBDB‐O and PBDB‐T with alkoxy and thiophene as the side chain of BDT, respectively, are also synthesized and studied for comparison. The synergistic effect of the carbazole side chain and the BDT‐BDD backbone to promote hole transport properties is found in PBDB‐Cz. The carbazole side chain enhances both coplanarity and interaction of polymer chains, while simultaneously deepening energy levels and improving the hole mobility of the polymeric HTM. Consequently, PBDB‐Cz outperforms two counterparts, exhibiting a promising power conversion efficiency (PCE) of 22.06%. Notably, the PBDB‐Cz also improves the device stability, and the devices can retain more than 90% of their initial PCEs after being stored at ambient conditions for 100 days. To the best of the authors’ knowledge, this is the first report to incorporate carbazole into D–A polymeric HTM by side chain engineering.
Novel Phenothiazine‐Based Self‐Assembled Monolayer as a Hole Selective Contact for Highly Efficient and Stable p‐i‐n Perovskite Solar Cells
Authors: Ullah Asmat , Park Keun Hyeong , Nguyen Hieu Dinh , Siddique Yasir , Shah S. F. A. , Tran Huyen , Park Sunghyeok , Lee Seok In , Lee Kyung‐Koo , Han Chi‐Hwan , Kim Kihwan , Ahn SeJin , Jeong Inyoung , Park Young S. , Hong Sungjun 
Published: November 2021

AbstractRecent advances in perovskite solar cells (PSCs) performance have been closely related to improved interfacial engineering and charge selective contacts. Here, a novel and cost‐competitive phenothiazine based, self‐assembled monolayer (SAM) as a hole‐selective contact for p‐i‐n PSCs is introduced. The molecularly tailored SAM enables an energetically well‐aligned interface with the perovskite absorber, with minimized nonradiative interfacial recombination loss, thus dramatically improving charge extraction/transport and device performance. The resulting PSCs exhibit a power conversion efficiency (PCE) of up to 22.44% (certified 21.81%) with an average fill factor close to 81%, which is among the highest efficiencies reported to date for p‐i‐n PSCs. The new SAM also demonstrates the outstanding operational stability of the PSC, with increasing PCE from 20.3% to 21.8% during continuous maximum power point tracking under a simulated 1 sun illumination for 100 h. The reported findings highlight the great potential of engineered SAMs for the fabrication of stable and high performing PSCs.
Grain sorghum desiccation: Impacts on plant and grain dry‐down
Authors: Ballagh Anna , Kezar Sarah , Harris Stephen C. , Lofton Josh 
Published: November 2021

AbstractDesiccants have been used in many crops to aid in late‐season dry‐down, hasten harvest, and improve harvest efficiency. Glyphosate, the primary desiccant used in grain sorghum [Sorghum bicolor (L.) Moench] production, can be effective at drying the crop but has been noted to have issues completely desiccating plants. The objective of this study was to evaluate the impact of various desiccant products on grain sorghum dry‐down and yield. Field trials were conducted at Goodwell and Stillwater, Oklahoma, in 2017 and 2018. Five desiccation treatments were applied at approximately 30% seed moisture, with dry‐down time, grain yield, and foreign material evaluated in this study. It was found that the use of desiccants aided in a more rapid and greater dry‐down of the sorghum plant in both Goodwell and Stillwater locations, with the glyphosate and glyphosate/saflufenacil applications showing the greatest drydown. As opposed to plant moisture, grain moisture was not consistently influenced by desiccation treatments. Due to mild late‐season weather, grain yield was increased from the use of desiccants at the Stillwater location primarily as a result of increased harvest efficiency. Overall, it was found that both glyphosate and the combination of glyphosate with saflufenacil provide better dry‐down compared with saflufenacil, carfentrazone, and sodium chlorate desiccants alone. In most sorghum production systems, glyphosate would be adequate in terms of dry‐down and control of late‐season weeds; however, if saflufenacil were to become labeled, it could provide an option for growers in certain production systems, such as those with problematic weeds.
Irrigated rice rotations affect yield and soil organic carbon sequestration in temperate South America
Authors: Macedo Ignacio , Roel Alvaro , Ayala Walter , Pravia M. Virginia , Terra Jose A. , Pittelkow Cameron M. 
Published: November 2021

AbstractRice (Oryza sativa L.) systems rotated with perennial pastures have intensified in South America to increase annual grain productivity, but the effects on rice yield and soil quality remain poorly understood. We evaluated rice grain yield, crop and pasture biomass production, and soil organic carbon (SOC) and total nitrogen stocks (0–15‐cm depth) in three rice‐based rotations over 8 yr in Uruguay. Treatments were: (a) rice–pasture [a 5 yr rotation of rice–ryegrass (Lolium multiflorum Lam.)–rice, then 3.5 yr of a perennial mixture of tall fescue (Festuca arundinacea Schreb.), white clover (Trifolium repens L.), and birdsfoot trefoil (Lotus corniculatus L.)], (b) rice–soybean [a 2‐yr rotation of rice–ryegrass–soybean (Glycine max [L.] Merr.)–Egyptian clover (Trifolium alexandrinum L.)], and (c) rice–cover crop (an annual rotation of rice–Egyptian clover). Rice after soybean or pasture achieved the highest yield (9.8 Mg ha–1), 9% higher than rice after rice in the rice–pasture and rice–cover crop systems. Estimated belowground biomass under rice–pasture (2.7 Mg ha–1) was 12 and 42% greater than under rice–cover crop and rice–soybean rotations, respectively. Rice–pasture showed an increase of 0.6 Mg ha–1 yr–1 of SOC; no changes were observed in the intensified rotations replacing pasture with additional rice or soybean. All systems sustained soil total N. These results provide insights for implementing sustainable rice‐based rotations, with rice–pasture being the only system that increased SOC while achieving high rice yields and belowground biomass productivity.
Diagnosis and differential diagnosis flow diagram of Chinese post‐stroke aphasia types and treatment of post‐stroke aphasia
Authors: Wang Yinhua , Du Wanliang , Yang Xiaona , Yan Jun , Sun Wei , Bai Jing , Zhou Jiong , Zhou Aihong , Niu Jianping , Li Chuanling , Wang Jian 
Published: November 2021

AbstractThis review aimed to explore the concept, etiology, classification, classical cortical mapping, assessment, diagnosis and differential diagnosis, treatment, rehabilitation, mechanism, recovery, prognosis, and influencing factors for Chinese post‐stroke aphasia (PSA). The review emphasized the necessity and significance of neuroimaging assessment of brain and blood vessels and neuropsychological assessment in diagnosis and differential diagnosis of Chinese PSA. In addition, it suggested and recommended to use “dichotomies of internal and external, and anterior and posterior” as a starting point, based on the anatomic location of brain and blood vessels and their relationship with language area and language disorder. As a result, the formulated Chinese PSA classification was more suitable to guide the clinical treatment of cerebral stroke. Diagnosis, classification, and differential diagnosis of Chinese PSA types were performed according to the “dichotomy” and “four elements.” The formulated “flow diagram” enabled to determine the classification of Chinese PSA types. It was beneficial for patients to establish targeted and individualized rehabilitation training plans. This review introduced the use of memantine, piracetam, donepezil, etc. in PSA treatment, evaluated clinical studies conducted in China and abroad, investigated the mechanism of action related to the use of drugs in PSA treatment, and explored the therapeutic mechanism of rehabilitation training. It suggested the use drugs of memantine, piracetam, donepezil, etc. combine with non‐pharmacotherapy and rehabilitation training in clinical studies on PSA treatment and also in practical settings.
Towards structured NLP interpretation via graph explainers
Authors: Yuan Hao , Yang Fan , Du Mengnan , Ji Shuiwang , Hu Xia 
Published: November 2021

AbstractNatural language processing (NLP) models have been increasingly deployed in real‐world applications, and interpretation for textual data has also attracted dramatic attention recently. Most existing methods generate feature importance interpretation, which indicate the contribution of each word towards a specific model prediction. Text data typically possess highly structured characteristics and feature importance explanation cannot fully reveal the rich information contained in text. To bridge this gap, we propose to generate structured interpretations for textual data. Specifically, we pre‐process the original text using dependency parsing, which could transform the text from sequences into graphs. Then graph neural networks (GNNs) are utilized to classify the transformed graphs. In particular, we explore two kinds of structured interpretation for pre‐trained GNNs: edge‐level interpretation and subgraph‐level interpretation. Experimental results over three text datasets demonstrate that the structured interpretation can better reveal the structured knowledge encoded in the text. The experimental analysis further indicates that the proposed interpretations can faithfully reflect the decision‐making process of the GNN model.
Leber congenital amaurosis as an initial manifestation in a Chinese patient with thiamine‐responsive megaloblastic anemia syndrome
Authors: Wu Shijing , Yuan Zhisheng , Sun Zixi , Yao Fengxia , Sui Ruifang 
Published: November 2021

AbstractThiamine‐responsive megaloblastic anemia syndrome (TRMA) is an autosomal recessive disorder, inherited by the defective SLC19A2 gene that encodes a high‐affinity thiamine transporter (THTR‐1). TRMA is characterized by the occurrence of classical triad manifestations including megaloblastic anemia, diabetes mellitus, and sensorineural deafness. In addition to the systemic manifestations, ophthalmic features can be present and include retinitis pigmentosa, optic atrophy, cone‐rod dystrophy, maculopathy, and Leber congenital amaurosis. Here we report a 6‐year‐old boy presenting severe early‐onset retinal dystrophy with the initial diagnosis of Leber congenital amaurosis, which followed for 12 years. Diabetes mellitus occurred 3 years after vision problem. Eosinophilic granuloma of the left scapula was confirmed at 13 years old. Whole‐exome sequencing was performed to identify two novel compound heterozygous variants c.725dupC (p.Ala243Serfs*3) and c.121G>A (p.Gly41Ser) in SLC19A2 gene (NM_006996.3). Oral thiamine supplementation treatment was initiated at 13 years. This case demonstrates Leber congenital amaurosis can present as the first clinical feature before systemic manifestations. Phenotypic variety should be aware and multidisciplinary teamwork and regular follow‐up are important for TRMA patient care.
CuO–NiO bimetallic nanoparticles supported on graphitic carbon nitride with enhanced catalytic performance for the synthesis of 1,2,3‐triazoles, bis‐1,2,3‐triazoles, and tetrazoles in parts per million level
Authors: Gajurel Sushmita , Dam Binoyargha , Bhushan Mayank , Singh L. Robindro , Pal Amarta Kumar 
Published: November 2021

AbstractThe unification of CuCl2·2H2O and NiCl2·6H2O with the support of graphitic carbon nitride yielded to form an efficient, synergistic, bimetallic nano‐catalyst CuO–NiO@g‐C3N4. FT‐IR, SEM, TEM‐EDX, PXRD, RAMAN, TGA, and XPS were used as the confirmatory techniques to establish the evidence of its absolute formation. Catalyst with three different molar ratios of Cu and Ni, that is, Cu75Ni25 (Cu:Ni = 3:1; catalyst‐a), Cu50Ni50 (Cu:Ni = 1:1; catalyst‐b), and Ni66Cu33 (Ni:Cu = 2:1; catalyst‐c), was synthesized, and their catalytic activity was examined. The synergistic interaction of one metal with the other on the surface of extremely stable graphitic carbon nitride has enhanced the catalytic performance in the synthesis of triazole, tetrazole, and bis‐triazole derivatives to such a distinguished level (in ppm level), which a monometal fail to possess. The aforementioned statement has been supported by the catalytic activity data provided for both the monometallic and bimetallic catalyst herein. In addition to this, benign reaction conditions, in situ generation of azides, wide reaction scopes, and reusability of the catalyst were also the major advantages leading toward safe and sustainable chemistry beyond doubt.
Highly stretchable polyurethane coating based on functionalized cerium oxide nanoparticles for anti‐corrosive/UV protection
Authors: Huang Rui , Du Xiaosheng , Wang Haibo , Cheng Xu , Du Zongliang 
Published: November 2021

AbstractTo prolong the active life of carbon steel in corrosive environment, it is an effective way to use inorganic nano‐pigments in polyurethane (PU) coatings. In this work, the CeO2 nanoparticles are modified by APTMS (labeled as mCeNPs), and the organic–inorganic nanocomposite coating is prepared. The morphology and structure of PU/mCeNPs composites are characterized by field emission scanning electron microscopy, transmission electron microscopy, and Fourier transform infrared spectroscopy. The mechanical and UV resistance properties of compound material are studied by ultraviolet spectroscopy and universal tensile testing machine. The corrosion resistance of PU/mCeNPs coatings are investigated by Tafel polarization technique and electrochemical impedance spectroscopy. The results show that the PU composite coating with mCeNPs additive had high long‐term corrosion resistance. Under the optimum conditions, when mCeNPs accounted for 5% of PU, the nanocomposite coatings show excellent UV resistance, excellent mechanical properties, and long‐term corrosion resistance due to the characteristics of ceria and its good dispersion in PU.
Enhancing thermal conductivity of silicone rubber via constructing hybrid spherical boron nitride thermal network
Authors: Zhou Xuejun , Zong Jiyou , Lei Jun , Li Zhongming 
Published: November 2021

AbstractIn this work, a series of spherical boron nitride/silicone rubber (sBN/SR) composites were prepared, and the influence of different shapes and sizes of BN on the thermal conductivities of the composites was investigated. Additionally, hybrid spherical boron nitride/silicon rubber (hybrid sBN/SR) composites were fabricated by synchronously incorporating two kinds of sBN particles into SR to perfect the thermal conduction paths, and a synergistic effect of the fillers was achieved. The thermal conductivity of the composite could reach 1.70 W/(m·K) at the 35 wt% filler content, which is clearly superior to the composite containing single type of filler and stands at a very high level at such a filler fraction according to the reported literature. Also, the experimental results were supported by the Agari's equation. In addition, the composites show a low hardness (shore A hardness < 60) due to the low filling content. The prepared materials hold great promise in thermal interface materials for thermal management of state‐of‐the‐art electronic equipment.