bluuebunny/crossref_metadata_2025_split huggingface dataset:
Premonitory Urge and Tic Severity, Comorbidities, and Quality of Life in Chronic Tic Disorders
Authors: Brandt Valerie , Essing Jana , Jakubovski Ewgeni , Müller‐Vahl Kirsten 
Published: April 2023

AbstractBackgroundTics are intimately associated with premonitory urges (PU) but knowledge about urges is still limited, with small sample sizes often limiting the generalizability of findings.ObjectivesThis study addressed the following open questions: (1) is tic severity associated with urge severity, (2) how common is relief, (3) which comorbidities are associated with urges, (4) are urges, tics, and comorbidities associated with lower quality of life, and (5) can complex and simple, motor and vocal tics be differentiated based on PU?MethodsN = 291 patients who reported a confirmed diagnosis of chronic primary tic disorder (age = 18–65, 24% female) filled out an online survey assessing demographic data, comorbid conditions, location, quality and intensity of PU, as well as quality of life. Every tic was recorded, and whether the patient experienced a PU, the frequency, intensity, and quality of that urge.ResultsPU and tic severity were significantly associated, and 85% of urge‐related tics were followed by relief. A diagnosis of attention deficit/hyperactivity disorder (ADHD) or depression, female gender, and older age increased the likelihood of experiencing PU, while more obsessive compulsive (OCD) symptoms and younger age were associated with higher urge intensities. PU, complex vocal tics, ADHD, OCD, anxiety, and depression were related to lower quality of life. Motor and vocal, complex and simple tics did not differ regarding PU intensity, frequency, and quality, or relief.ConclusionsThe results shed light on the relationship between PU, tics, comorbidities, age, gender, and quality of life in tic disorders.
A GPU‐accelerated Monte Carlo dose computation engine for small animal radiotherapy
Authors: Liu Zihao , Zheng Cheng , Zhao Ning , Huang Yunwen , Chen Jiahao , Yang Yidong 
Published: April 2023

AbstractBackgroundAccurate dose computation is critical in precision small animal radiotherapy. The Monte Carlo simulation method is the gold standard for radiation dose computation but has not been widely implemented in practice due to its low computation efficiency.PurposeThis study aims to develop a GPU‐accelerated radiation dose engine (GARDEN) based on the Monte Carlo simulation method for fast and accurate dose computation.MethodsIn the GARDEN simulation, Compton scattering, Rayleigh scattering, and photoelectric effect were considered. The Woodcock tracking algorithm and GPU‐specific acceleration techniques were used to obtain a high computational efficiency. Benchmark studies against both Geant4 simulations and experimental measurements were performed for various phantoms and beams. Finally, a conformal arc treatment plan was designed for a lung tumor to further evaluate the accuracy and efficiency in small animal radiotherapy.ResultThe engine attained a speed‐up of 1232 times in a homogeneous water phantom and 935 times in a water‐bone‐lung heterogeneous phantom when compared with Geant4. Both the depth‐dose curves and cross‐sectional dose profiles for various radiation field sizes showed a great match between measurements and the GARDEN calculations. For in vivo dose validation, the differences between calculations and measurements in the mouse thorax and abdomen were 2.50% ± 1.50% and 1.56% ± 1.40%, respectively. The computation time for an arc treatment plan delivered from 36 angles was 2 s at a <1% uncertainty level using an NVIDIA GeForce RTX 2060 SUPER GPU. When compared with Geant4, the 3D gamma comparison passing rate was 98.7% at 2%/0.3 mm criteria.ConclusionGARDEN can perform fast and accurate dose computations in heterogeneous tissue environments and is expected to play a vital role in image‐guided precision small animal radiotherapy.
Study on the effect of hydro‐chemical dissolution on shear properties of rock fractures using the improved discontinuous deformation analysis
Authors: Gao Jingyao , Chen Guangqi , Mitani Yasuhiro , Gong Shilin , Feng Chaofan 
Published: April 2023

AbstractHydro‐chemical erosion has critical effects on the short‐ and long‐term stability of fractured rock masses in subsurface engineering. Attempts have been made to study this water‐rock interaction process using numerical approaches. However, the majority of the existing approaches quantify the degradation based on the homogeneity hypothesis, which leads to unrealistic results in the case of rock mass with discontinuities. In this study, the hydro‐chemical degradation is represented through geometrical variation of a single crack and reflected in the modified bilinear constitutive model by introducing the hydro‐chemical damage factor. Then, discontinuous deformation analysis (DDA) method embedded in such improvements is chosen to implement the direct shearing process of the rock fracture after hydro‐chemical erosion. The results reveal that the peak shear strength decrease with the increase in the acidity solutions, and a logarithmic relation is found between the decreasing percentage of shear properties and soaking time, which are consistent with the laboratory results. Besides, based on the proposed method, the change in peak shear strength presents synchronism with the variation in the mineral ion and concentration, shown to be in good agreement with the basic understanding of the dissolution process. In addition, the failure patterns of the sheared samples under different normal stress are studied. This research provides an effective tool to quantify the hydro‐chemical damage from the microscale and will be a significant complement to the coupled numerical analysis of the water‐rock interaction process.
Reduced order mathematical homogenization method for polycrystalline microstructure with microstructurally small cracks
Authors: Xia Damin , Oskay Caglar 
Published: April 2023

AbstractIn this manuscript, a reduced order homogenization model is developed for polycrystalline microstructures with microstructurally small cracks. The proposed approach employs and advances the eigendeformation‐based homogenization method to account for the plastic deformation within the microstructure and the presence of cracks. A novel approach to construct the reduced order basis for the separation field is proposed for approximating crack opening profiles of kinked cracks. To capture the variable stress fields around the crack tips, a domain partitioning strategy that automatically refines the reduced order parts in these regions is proposed. The model performance is evaluated against reference crystal plasticity finite element (CPFE) simulations under various loading conditions and crack configurations. Both the overall and local response predictions show reasonable accuracy with only a fraction of the computational cost of the reference simulations.
Effects of types and concentrations of modified Cloisite Clays on properties of chitosan nanocomposites for food packaging
Authors: Caner Cengiz , Rahvali Fatih , Yüceer Muhammed , Oral Ayhan 
Published: April 2023

AbstractBiodegradable chitosan has excellent film‐forming properties compared to other biodegradables but also some limitations, such as poor water barrier and low mechanical strength. Thus, in this research, the effects of various types (Cloisite Ca, 15A, 20A, and 30B) and concentrations (0.5, 1, 2.5, and 5 wt%) of Cloisite on barrier, mechanical, structural and thermal properties on chitosan films were investigated. Cloisite was revealed to significantly lower the lightness (L*) depending on the type and concentration of Cloisite. The films containing Cloisite significantly improved oxygen barrier properties by 34.5%–73.6% compared to control, particularly Cloisite 30B. Cloisite 20A and Ca were found to significantly improve the water barrier by up to 84.61%, and Cloisite 20A and 30 B the tensile properties by up to 30%. The chitosan with less Cloisite content exhibited better smoothness and elongation. The dispersed Cloisite clays improved the thermal stability and enhanced the barrier and tensile properties of the chitosan with the increased Cloisite loading.
Advanced biodegradable thermoplastic elastomer/reduced graphene oxide nanocomposites by in situ compositing process
Authors: Zhong Runlian , Luan Zhennan , Yan Siwei , Cui Quande , Zhu Fuhao , Qi Qianqian , Wang Qingguo 
Published: April 2023

AbstractIn this article, aliphatic diols (1,3‐propylene glycol and 1,4‐butanediol), aliphatic dibasic acids (succinic acid, sebacic acid, and fumaric acid), and graphene oxide (GO), were used as raw materials to prepare the advanced biodegradable thermoplastic elastomer (BTPE)/reduced GO (rGO) nanocomposites through reactions of in situ melting condensation, chemical reduction, and chain extension. The rGO is well dispersed in BTPE matrix by means of its predispersion in aliphatic diols before the polycondensation of the polyester prepolymers. Tensile strength of the BTPE/rGO nanocomposite with GO dosage of 0.6 wt% increase from 8.2 MPa of BTPE to 15.6 MPa, and its elongation at break also increases simultaneously. Meanwhile, biodegradability and electrical conductivity of the BTPE/rGO nanocomposites with GO dosage of 1.0 wt% increase greatly compared with those of BTPE. The advanced BTPE/rGO nanocomposites have great potential values in the fields of biodegradable medical materials, antistatic and conductive materials, among other applications.
Integrated mass spectrometry imaging and metabolomics reveals sublethal effects of indoxacarb on the red fire ant Solenopsis invicta
Authors: Du Mingyi , Yin Zhibin , Xu Kaijie , Huang Yudi , Xu Yizhu , Wen Wenlin , Zhang Zhixiang , Xu Hanhong , Wu Xinzhou 
Published: April 2023

AbstractBACKGROUNDIndoxacarb, representing an efficient insecticide, is normally made into a bait to spread the poison among red fire ants so that it can be widely applied in the prevention and control of Solenopsis invicta. However, the potential toxicity mechanism of S. invicta in response to indoxacarb remains to be explored. In this study, we integrated mass spectrometry imaging (MSI) and untargeted metabolomics methods to reveal disturbed metabolic expression levels and spatial distribution within the whole‐body tissue of S. invicta treated with indoxacarb.RESULTSMetabolomics results showed a significantly altered level of metabolites after indoxacarb treatment, such as carbohydrates, amino acids and pyrimidine and derivatives. Additionally, the spatial distribution and regulation of several crucial metabolites resulting from the metabolic pathway and lipids can be visualized using label‐free MSI methods. Specifically, xylitol, aspartate, and uracil were distributed throughout the whole body of S. invicta, while sucrose‐6′‐phosphate and glycerol were mainly distributed in the abdomen of S. invicta, and thymine was distributed in the head and chest of S. invicta. Taken together, the integrated MSI and metabolomics results indicated that the toxicity mechanism of indoxacarb in S. invicta is closely associated with the disturbance in several key metabolic pathways, such as pyrimidine metabolism, aspartate metabolism, pentose and glucuronate interconversions, and inhibited energy synthesis.CONCLUSIONCollectively, these findings provide a new perspective for the understanding of toxicity assessment between targeted organisms S. invicta and pesticides. © 2023 Society of Chemical Industry.
High Efficiency Photocatalyst with Ultra‐Fine Pd NPs Constructed at Room Temperature for CO2 Reduction
Authors: Pang Qing‐Qing , Fan Xi‐Zheng 
Published: April 2023

AbstractThe photocatalytic CO2 converted into the value‐added products is regarded as a green strategy for the conversion and utilization of energy. Herein, we develop a commodious SEA (strong electrostatic adsorption) strategy to synthesize Pd‐based photocatalysts with ultra‐fine Pd NPs (Pd/TiO2−S−B). As verified by experiments and characterizations, the ultra‐fine Pd NPs can inexorably heighten the reaction activity of catalyst, because it can provide several functions consist of improving the carrier separation efficiency, light absorption and CO2 molecules adsorption. Meanwhile, the interaction of Pd and substrate can prevent the agglomeration of Pd NPs in reaction process. The designed Pd/TiO2−S−B contributes excellent performance in a gas‐solid system. The yields of CO (105.1 μmol/g‐cat) and CH4 (254.3 μmol/g‐cat) detected, are about 5.25 and 6.24‐fold higher than those of pristine TiO2. Pd/TiO2−S−B also exhibits the forceful stability with acceptable decline of catalytic activity after three cycles. This opens the door for the preparation of high‐performance and steady photocatalysts by reliable and effortless strategies toward CO2 reduction.
Acidic Ionic Liquid Bridge Supported on Nano Rice Husk Ash: An Efficient Promoter for the Conversion of Nitriles to Their Corresponding 5‐Substituted 1H‐Tetrazoles and Amides
Authors: Mazloumi Masoumeh , Shirini Farhad 
Published: April 2023

AbstractIn this study, an efficient method is reported for the preparation of 5‐substituted 1H‐tetrazoles and amides using nano rice husk ash modified with an ionic liquid bridge [RHA‐[bip]‐NH2+ HSO4−] as a new heterogeneous catalyst. This reagent was obtained easily and simply from the preparation and consolidation of bis‐3‐(trimethoxysilylpropyl)‐ammonium hydrogen sulfate on nano rice husk ash and identified with different methods including FT‐IR, XRD, FESEM, TEM and TGA. All products using this catalyst were obtained in suitable times with excellent isolated yields without the formation of any by‐products. Heterogeneous nature of the reaction conditions, ease of the preparation of the catalyst and its stability and reusability are the other important features of this method.
Synthesis of Pyrazoline‐Embedded 1,2,3‐Triazole Derivatives via 1,3‐Dipolar Cycloaddition Reactions with in vitro and in silico Studies
Authors: Banu H. A. Nagma , Kalluraya Balakrishna , Manju N. , Ramu Ramith , Patil Shashank M. , Lokanatha Rai K. M. , Kumar Naveen 
Published: April 2023

AbstractA series of hybrid molecules containing pyrazolines and 1,2,3‐triazoles have been synthesized via Cu(I) mediated 1,3‐dipolar cycloaddition reactions bearing para substituted azides and dipolarophile (acetylenes) as a reactive precursors. Structure of all the synthesized derivatives were confirmed by1HNMR,13C NMR, LC–MS and IR spectral analysis and they are screened for α‐glucosidase and α‐amylase inhibitory and antioxidant activities by DPPH (2,2‐diphenyl‐1‐picrylhydrazyl) and ABTS (2,2‐azinobis (3‐ethylbenzothiazoline‐6‐sulfonic acid)) methods. Among the synthesized compounds, 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde (5 k)showed promising inhibition of the antidiabetic enzymes with IC50=0.81±0.20 μM for α‐glucosidase and IC50=1.00±0.05 μM for α‐amylase compared with the standard therapeutic drug acarbose which shows IC50=1.30±0.06 μM and IC50=0.75±0.08 μM for α‐glucosidase and α‐amylase. Compared to all the synthesized compounds, the bleeching ability of 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde(5 k)showed promising antioxidant activity in comparison with standard Butylated hydroxyl anisole. The molecular docking studies revealed the compound 3‐(4‐((1‐(4‐chlorophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methoxy)phenyl)‐5‐(4‐fluorophenyl)‐4,5‐dihydropyrazole‐1‐carbaldehyde having lower binding energy with the maximum efficacy.
Support Nano‐Co/CeO2‐δ Catalyst for CO2 Hydromethanation
Authors: Gou Zhenqiong , Chen Shuang , Zheng Daohui , Wang Xiaoping , Xie Hongmei , Zhou Guilin 
Published: April 2023

AbstractThe large‐scale use of fossil fuels had resulted in massive emission of CO2 and a series of serious environmental problems, which directly threatening human survival and sustainable development. CO2 is also the abundant carbon resource in C1 family. CO2 catalytic hydrogenation to CH4 is one of the effective ways to ultilize CO2 with low energy and high efficiency, which has been widely concerned in recent years. Suppoted nano‐Co/CeO2‐δ catalysts were prepared and evaluated their CO2 hydrogenation performances. XRD, H2‐TPR, H2‐TPD and CO2‐TPD had been conducted to study the physicochemical properties of the prepared Co/CeO2‐δ catalysts. The Co loading significantly affects the physicochemical properties and CO2 hydrogenation performances. The active metal Co species were highly diepersed on the CeO2 support surface. The number of active metal Co species, which formed by H2 reduction, increased with the increasing of Co loading. And the ability to adsorb and activate the reactant H2 and CO2 molecules was also enhanced, which effectively promoted the CO2 hydrogenation performances. Among of the studied Co/CeO2‐δ catalysts, the CoCe09 catalyst with Co loading of 9 % showed the best CO2 catalytic hydrogenation activity. In the reaction temperature of 240–400 °C, the CO2 conversion and CH4 selectivity follow the order: CoCe01<CoCe03<CoCe05<CoCe11<CoCe09. At 400 °C, the CO2 conversion increases from 30.1 % (CoCe01) to 59.2 % (CoCe09).
Study of Radiotherapy Properties and Antimicrobial Activity of Glyconanoparticles (GNPs) Generated from Imidazolium Salts
Authors: Telli Fatma Cetin , Yavuz Murat , Denizaltı Serpil , Salman Yesim 
Published: April 2023

AbstractCarbohydrate‐based imidazolium salts (IMSs) are structural patterns for the synthesis of pharmaceutically and biologically active substances. For this purpose, the chiral furanoside‐based imidazolium salt conjugated with a cysteamine (Cyt) linker attached gold and silver nanoparticles were prepared in this study. The biological applications of the HeLa and A549 cell lines using MTT cell proliferation method were exhibited to determine the biological evaluation of NPs conjugated with sugar based imidazolium salt. The satisfactory results obtained demonstrated that the synthesized glyconanoconjugates were radiotherapeutic agents. Moreover, this modification type within a galactose derived imidazolium salt is the first work in bioapplications, especially in radiotherapy. The antimicrobial activity of IMSs and their nanoconjugates against test pathogens was also evaluated using the disc diffusion technique.
The Addition of Ketene to Olefins under Ultrasonic Conditions: Evaluation of the Biological Activities of Halobicyclic Lactone
Authors: Sezen Hazal , Şimşek Kuş Nermin , Özdemir Sadin , Tollu Gülşah 
Published: April 2023

AbstractA convenient method for the preparation of halo‐bicyclic molecules likely to show biological activity, from ketene addition reaction with dimethyl cyclohexa‐1,4‐diene‐1,2‐dicarboxylate (3) and dichloroketene, respectively, under ultrasound irradiation, is reported. First, Dimethyl cyclohexa‐1,4‐diene‐1,2‐dicarboxylate (3) had been synthesized with Diels‐Alder addition, and then the ketene addition reaction was carried out. Ultrasonic and non‐ultrasonic conditions in the ketene addition reaction were investigated. Then, lactones (8 and 9) were obtained from ketene adducts. The structures of the molecules were illuminated by IR, and NMR spectroscopy techniques, especially Cosy spectroscopy. The test compounds improved antioxidant ability from 9.48 % to 69.29 % at concentration rates of 12.5‐200 mg/L. The newly synthesized rac‐Dimethyl 3,3‐dichloro‐2‐oxo‐2,3,3a,4,7,7a‐hexahydrobenzofuran‐5,6‐dicarboxylate (8) showed good antibacterial activity against gram‐negative and ‐positive bacteria and also, antifungal activity. The antibiofilm activity of rac‐Dimethyl 3,3‐dichloro‐2‐oxo‐2,3,3a,4,7,7a‐hexahydrobenzofuran‐5,6‐dicarboxylate (8) investigated and it showed 99.92 and 99.14 % biofilm inhibiton activity againts Staphylococcus aureus and Pseudomonas aeruginosa, respectively at concentration of 250 mg/L. Moreover, it was displayed 100 % Escherichia coli viability inhibition at concentrations of 125 and 250 mg/L.
The Preparation of Novel Amino Acid Imidazole Ionic Liquids and Their Application as Stationary Phase for Capillary Gas Chromatographic Separations
Authors: Wu Weilong , Ba Mengyi , Zhang Wei , Zhang Huike , Zhao Niu , Liu Yiyi , Wang Xinxin , Cai Zhiqiang , Sun Tao 
Published: April 2023

AbstractIn this paper, two new amino acid imidazole ionic liquids IL‐3 and IL‐4 were synthesized for the first time, and their separation performance as the stationary phase for capillary gas chromatography (GC) was tested. The statically coated IL‐3 and IL‐4 capillary columns exhibited moderate to high polarity, and achieved the column efficiency of 2242 plates/m and 2487 plates/m respectively determined by n‐octanol at 120 °C. Importantly, the IL‐3 and IL‐4 columns exhibited excellent separation capability for analytes with varying polarity, including n‐alkanes, arenes, esters, alcohols, bromoalkanes, halogenobenzenes, and halogenated anilines. In addition, the IL‐3 and IL‐4 columns presented high selectivity and separation capability for positional, structural and cis‐/trans‐isomers. In particular, they showed high separation performance of the chloroaniline, bromaniline, iodoaniline and xylidine isomers as an important environmental pollutant. The IL‐3 and IL‐4 columns displayed advantageous resolving capability over the commercial HP‐35 column for aromatic amine isomers, and the separation performance of IL‐4 with long carbon chain was better than that of IL‐3. Moreover, it was applied to determine isomer impurities in real samples, and showing huge potential in GC applications. This work demonstrates the potential of the amino acid imidazole ionic liquids as a new type of stationary phase in GC separations.
Balancing the Energy levels and Charge Mobility of the Conjugated Polymer PM6 by a Third Component to Enable Efficient Organic Solar Cells
Authors: Zhou Anqi , Liang Junhong , Zheng Fei , Wang Qian , Guo Pengzhi , Lu Qi , Shi Futing , Xia Yangjun 
Published: April 2023

AbstractThe notable wide bandgap conjugated polymer (WB‐CP) PM6 was optimized by introducing the third component of 4,8‐bis(tri‐iso‐propylsilicylethynyl)benzo[1,2‐b;4,5‐b’]dithiophene (BDT‐TIPS). With the increase of the BDT‐TIPS contents in the WB‐CPs, the maximal absorption peaks and on‐set‐band gap wavelengths of the WB‐CPs, are gradually blue‐shifted, alongside the successive deepening of the highest occupied molecular orbital (HOMO) from −5.54 eV to −5.68 eV. The more efficient OSCs with PCEs of 16.38 % were achieved in the OSCs from PM6‐TIPS5 paired with Y6 in contrast to that of 15.76 % for PM6 : Y6 based OSCs under AM1.5 sun stimulation (100 mA/cm2). Besides that, the investigations of the charge transporting, exciton dissociation and the recombination characteristics etc., were implemented and sugessted the improvement of the PCEs of PM6‐TIPS5 based OSCs was mainly ascribed to the subtly balancing of the HOMO energy levels and charge mobility of the PM6 by optimization of the feed ratio of the BDT‐TIPS.
Iron Nickel Sulfide Nanorods for Oxygen and Hydrogen Evolution Reaction
Authors: Dalai Namita , Jena Bijayalaxmi 
Published: April 2023

AbstractThe electrochemical water splitting process needs fabrication of cost‐effective transition metal‐based materials for its commercialization process. Transition metal chalcogenides are good electrocatalysts for such processes in different media. Herein, we have synthesized Iron Nickel Sulfide (FeNiS2) nanorods by one step hydrothermal method. The synthesized material performed excellent bifunctional activity i. e. Hydrogen Evolution Reaction (HER) & Oxygen Evolution Reaction (OER) in basic environment. The nanorod shaped FeNiS2 deliver its OER activity at an overpotential of 250 mV to afford current density 10 mA cm−2. It shows low Tafel slope of 99 mV/dec along with 11 h stability. Further, we have tested HER activity and the as‐prepared material shows a good overpotential of 141 mV at 10 mA cm−2 and low Tafel slope of 104 mV/dec with durability of 9 h. The electrochemical characterization suggests that FeNiS2 nanorod could be an efficient, OER and HER electrocatalyst for water splitting reaction.