bluuebunny/crossref_metadata_2025_split huggingface dataset:
From 0D to 3D: Dimensional Control of Bismuth for Potassium Storage with Superb Kinetics and Cycling Stability
Authors: Cheng Xiaolong , Sun Yingjie , Li Dongjun , Yang Hai , Chen Fei , Huang Fanyang , Jiang Yu , Wu Ying , An Xingtao , Yu Yan 
Published: September 2021

AbstractBismuth‐based anode for potassium ion batteries (KIBs) has gained great attention due to its high volumetric specific capacity (3800 mA h mL−1). However, the Bi‐based materials face a huge volumetric change upon the cycling process. Herein, the dimensionality manipulation in the Bi‐anode is focused to realize superior electrochemical performance. The morphological evolution rules of 0D, 1D, 2D, and 3D Bi anodes upon the potassiation/depotassiation process are clarified. Thereinto, the 2D‐Bi transforms into the continuous porous Bi nanoligaments with retaining the original nanosheet shape, which shorten the ion diffusion path and buffers the volume expansion, demonstrating the best electrochemical performance. The 2D‐Bi achieves a superior long‐term cycling stability (344 mA h g−1 after 750 cycles at 10 A g−1) and excellent rate performance (345 mA h g−1 at 30 A g−1). The full‐cell paired with Prussian blue (2D‐Bi//PB) exhibits high energy density and power density (174 W h kg−1 at 475 W kg−1). The operando X‐ray diffraction reveals that the final alloyed product is hexagonal‐K3Bi at first cycle, while cubic‐K3Bi is obtained in the following cycle. This strategy is helpful to design alloy‐type anodes for practical application in KIBs.
Design and operation of an enhanced pervaporation device with static mixers
Authors: Zhang Haomiao , Ładosz Agnieszka , Jensen Klavs F. 
Published: September 2021

AbstractPervaporation has a high potential for separating miscible solutions, particularly azeotropic mixtures. However, mass transfer limitations have long been a common concern in pervaporation device design. Therefore, in this work, we design a static mixer‐based pervaporation device using water–ethanol separation as a model system and further develop computational fluid dynamics tools to investigate systematically all the influencing parameters. In the experiments, we use three‐dimensional printed helical static mixers in the feed liquid channel to enhance mass transfer and implement a Sulzer pervaporation membrane for fast removal of water from ethanol. Using flow and mass‐transfer simulations, we fit the membrane mass transfer coefficient and provide predictive models for optimal process design. Our pervaporation assembly exhibits promising performance and potential toward pervaporation processes for the removal of water from organics and is preferably scaled out by using stackable designs.
Thermodynamics of molybdenum trioxide encapsulated in zeolite Y
Authors: Zhang Xianghui , Strzelecki Andrew C. , Cockreham Cody B. , Goncharov Vitaliy G. , Li Houqian , Sun Junming , Sun Hui , Guo Xiaofeng , Xu Hongwu , Su Ha , Wang Baodong , Wang Yong , Wu Di 
Published: September 2021

AbstractZeolites with encapsulated transition metal species are extensively applied in the chemical industry as heterogenous catalysts for favorable kinetic pathways. To elucidate the energetic insights into formation of subnano‐sized molybdenum trioxide (MoO3) encapsulated/confined in zeolite Y (FAU) from constituent oxides, we performed a systematic experimental thermodynamic study using high‐temperature oxide melt solution calorimetry as the major tool. Specifically, the formation enthalpy of each MoO3/FAU is less endothermic than corresponding zeolite Y, suggesting enhanced thermodynamic stability. As Si/Al ratio increases, the enthalpies of formation of MoO3/FAU with identical loading (5 Mo‐wt%) tend to be less endothermic, ranging from 61.1 ± 1.8 (Si/Al = 2.9) to 32.8 ± 1.4 kJ/mol TO2 (Si/Al = 45.6). Coupled with spectroscopic, structural and morphological characterizations, we revealed intricate energetics of MoO3–zeolite Y guest–host interactions determined by the Si/Al ratio and the subtle redox and/or local structural evolutions of encapsulated MoO3.
TiCl4‐Promoted Asymmetric Aldol Reaction of Oxazolidinones and its Sulphur‐Congeners for Natural Product Synthesis
Authors: Bhamboo Prateek , Bera Smritilekha , Mondal Dhananjoy 
Published: September 2021

AbstractNature is incessantly affianced to construct bioactive and structurally intriguing compounds with magnificent three‐dimensional frameworks in the Universe. The inadequacy of these naturally occurring precious compounds prompted several minds of chemists to synthesise them in a laboratory for a thorough evaluation of their medicinal and clinical properties via a structure‐activity relationship study. Finding an optimised methodology to synthesise chiral natural products has always been challenging in synthetic organic chemistry, particularly the formation of asymmetric carbon‐carbon bonds adhering to the existing stereochemistry. In this context, chiral auxiliaries have proven to be effective tools for inducing chirality during the synthesis of chiral molecules. In fact, the chiral auxiliary will allow us to control the synthesis of many enantiomerically pure isomers in natural product synthesis. In this area, the significant contribution of the Evans’ chiral auxiliary in TiCl4‐mediated asymmetric aldol reactions to the installation of known configurations in organic synthetic chemistry motivated us to compile an exhaustive and systematic summary of the relevant research findings published in the last two decades.
Catalyst‐Free Hydrogen Proton Transfer Reduction of Nitrobenzamides to Aminobenzamides with iPrOH/KOH System
Authors: Bai Xueying , Huang Liliang , Qing Bin , Zuo Zhicheng , Feng Huangdi 
Published: September 2021

AbstractA reduction of nitrobenzenes via the combination of KOH and isopropanol was established for the general synthesis of aniline derivatives. A metal catalyst isn't required in this alternative reduction reaction, and a series of nitrobenzamide compounds were chemoselectively reduced into the corresponding aminobenzamides in good to excellent yields. This reaction is operationally simple, and proceeds under mild conditions.
Glucose electrocatalysts derived from mono‐ or dicarbene coordinated nickel(II) complexes and their mesoporous carbon composites
Authors: Yhobu Zhoveta , K. N. Brinda , Achar Gautam , Małecki Jan Grzegorz , Keri Rangappa S. , D. H. Nagaraju , Budagumpi Srinivasa 
Published: September 2021

AbstractMolecular electrocatalysts that contain a metal atom under precise ligand field in a definite geometry feasible for redox reactions has boundless significance in numerous electrocatalytic reactions. Herein, we report nickel‐based molecular electrocatalysts anchored on the sterically varied 1,2,4‐triazol‐5‐ylidene ligands. The two metal complexes bearing different ligand system wherein one is mono‐NHC nickel(II) complex and the other is a bis‐NHC nickel(II) complex were compared and studied in terms of morphology and electrochemical glucose sensing. The kinetics and sensitivity of the nickel(II) complexes were significantly enhanced by the mesoporous carbon and demonstrated high electrode sensitivity (2.57–124.92 μA mM−1 cm−2) at a fixed potential towards glucose detection. The chronoamperometric studies evidenced the detection of glucose up to 27.5 mM with a linear range of detection up to 9.5 mM (LOD of 44.59 μM). The selectivity towards glucose in the presence of other blood constituents was investigated. Finally, the stability was studied after 18 days of electrode preparation, and negligible variation in the glucose sensing performance was found. The electrocatalysts prepared are found to be the viable candidates for potential engineering high‐performance molecular non‐enzymatic glucose sensor.
A binuclear copper(II) complex based on hydrazone ligand: Characterization, molecular docking, and theoretical and antimicrobial investigation
Authors: Santiago Pedro H. de O. , Duarte Eduardo de A. , Nascimento Érica C. M. , Martins João B. L. , Castro Mariana S. , Gatto Claudia C. 
Published: September 2021

AbstractA new binuclear copper(II) complex [Cu2L2(μ‐SO4)(dmf)] with the 2‐acetylpyridinebenzoylhydrazone (HL) ligand was synthesized and characterized by elemental analysis, Fourier transform infrared (FT‐IR), ultraviolet–visible (UV–Vis), single‐crystal X‐ray diffraction, density functional theory (DFT), and molecular docking studies. The crystal structure revealed each copper(II) atom coordinated to the NNO chelating system of the anionic hydrazone ligand and a sulfate bridged. The copper ions are connected by a sulfate bridge, which keeps a distance of 3.292(3) Å between the two copper(II) centers. Additionally, only one of the copper(II) atoms is coordinated to the oxygen atom of the N,N‐dimethylformamide (dmf) solvent molecule, resulting in two different geometry to each metal center. Cu···O interactions are observed for the secondary coordination sphere of Cu1 and Cu2 atoms with distances of 2.545(2) and 2.821(3) Å, respectively. Theoretical studies with DFT were performed to optimize the geometry of the complex and investigate its spectroscopic properties supporting the experimental results. Two different approaches were used in computational calculations, the plane wave using Perdew–Burke–Ernzerhof (PBE) functional and the localized basis set using the following functionals: B3LYP, B3PW91, CAM‐B3LYP, LC‐wPBE, M06‐2X, ωB97‐XD, PBE1PBE, and HSEH1PBE. The in vitro antibacterial potential of the new complex was evaluated against pathogenic bacteria and fungi and compared with the free ligand. The molecular docking was used to predict the inhibitory activity of the ligand and complex against one Gram‐positive bacteria (Enterococcus faecalis), one Gram‐negative bacteria (Enterobacter aerogenes), and one fungi (Candida albicans) species.
Rethinking autism spectrum disorder assessment for children during COVID‐19 and beyond
Authors: Zwaigenbaum Lonnie , Bishop Somer , Stone Wendy L. , Ibanez Lisa , Halladay Alycia , Goldman Sylvie , Kelly Amy , Klaiman Cheryl , Lai Meng‐Chuan , Miller Meghan , Saulnier Celine , Siper Paige , Sohl Kristin , Warren Zachary , Wetherby Amy 
Published: September 2021

AbstractThe COVID‐19 pandemic has posed unique challenges for families and caregivers, as well as for autism‐focused clinicians, who are faced with providing a thorough and accurate evaluation of children's specific needs and diagnoses in the absence of in‐person assessment tools. The shift to telehealth assessments has challenged clinicians to reconsider approaches and assumptions that underlie the diagnostic assessment process, and to adopt new ways of individualizing standard assessments according to family and child needs. Mandates for physical distancing have uncovered deficiencies in diagnostic practices for suspected autism and have illuminated biases that have posed obstacles preventing children and families from receiving the services that they truly need. This Commentary outlines several considerations for improving diagnostic practices as we move forward from the current pandemic and continue to strive to build an adaptable, sustainable, equitable, and family‐centered system of care.Lay SummaryPhysical distancing and the abrupt end to in‐person services for many children on the autism spectrum has forced clinicians to examine the existing challenges with autism spectrum disorder (ASD) diagnostic assessment and consider things they want to keep and things that should be changed in the years ahead. New approaches such as telehealth both alleviated and exacerbated existing disparities, and brought into stark focus the importance of equitable and timely access to family‐centered care. This commentary suggests ways of improving clinical practices related to ASD assessment to continue along this path.
Glycogen synthase kinase‐3β inactivation promotes cervical cancer progression, invasion, and drug resistance
Authors: Nath Nidhi , Rana Ajay , Nagini Siddavaram , Mishra Rajakishore 
Published: September 2021

AbstractHuman papillomavirus (HPV) infection‐dependent cervical cancer is one of the most common gynecological cancers and often becomes aggressive, with rapid proliferation, invasion/migration, and drug resistance. Here, 135 fresh human cervical squamous cell carcinoma (CSCC) tissue specimens, comprising 21 adjacent normal (AN), 30 cervical intraepithelial neoplasia (CIN1–3), 45 CSCC, and 39 drugs (chemo‐radiation)‐resistant cervical tumor (DRCT) tissues were included. HPV‐positive (HeLa, SiHa), HPV‐negative (C33A), and cisplatin‐resistant (CisR–HeLa/–SiHa/–C33A) cell lines were used for in vitro studies. HPV16/18 oncoproteins E6/E7, pERK1/2, and glycogen synthase kinase‐3 (GSK3) and the matrix metalloproteinases (MMPs) MMP‐9/‐2 were assessed using immunohistochemistry, WB, and gelatin zymography. HPV16/18 infection was observed in 16.7% of the CIN1‐3, 77.8% of the CSCC, and 89.7% of DRCT samples. Total and inactive GSK3β expressions were associated with overall CSCC progression (p = 0.039 and p = 0.024, respectively) and chemoresistance (p = 0.004 and p = 0.014, respectively). Positive correlations were observed, between the expression of E6 and pGSK3β expression (p = 0.013); E6 and CSCC progression (p < 0.0001)/drug resistance (p = 0.0001). CisR–HeLa/–SiHa was more dependent on pGSK3β, and activation of GSK3 by SMIs (iAkt), treatment with nimbolide, or knockdown of E6/E7 reduced cisplatin resistance and promoted apoptosis. Hence, the activation of GSK3β with nimbolide and iAkt can be exploited for therapeutic interventions of cervical cancer.
A rapid and sensitive LC–MS/MS method for the determination of vanillic acid in rat plasma with application to pharmacokinetic study
Authors: Liang Yuan , Ma Tiancheng , Li Yuwei , Cai Na 
Published: September 2021

AbstractVanillic acid, a phenolic compound isolated from Angelica sinensis and green tea, exhibits excellent antioxidant and anti‐inflammatory activities. In this study, a rapid and sensitive ultra‐high‐performance liquid chromatography tandem mass spectrometry method was established and validated for the determination of vanillic acid in rat plasma. Plasma samples were prepared by protein precipitation with acetonitrile. Chromatographic separation was performed on a Zorbax RRHD Eclipse Plus C18 column (2.1 × 100 mm, 1.8 μm) with gradient elution at a flow rate of 0.3 ml/min, using mobile phase consisting of 0.1% formic acid (A) and acetonitrile (B). Vanillic acid and caffeic acid (internal standard, IS) were quantified by multiple reaction monitoring in negative ion mode. The method was fully validated according to the US Food and Drug Administration guidelines. The calibration curve was linear over the range of 2–1,000 ng/ml with a correlation coefficient of >0.99. The carryover, matrix effect, extraction recovery, dilution effect, intra‐ and interday precision and accuracy were within acceptable limits. The method was then applied to a pharmacokinetic study of vanillic acid in rats. After oral administration at doses of 2, 5 and 10 mg/kg, the plasma concentration reached peaks of 0.42 ± 0.09, 0.73 ± 0.21 and 0.92 ± 0.28 μg/ml at the time of 0.55–0.64 h, respectively. The oral bioavailability was calculated as 25.3–36.2% in rat plasma. The result provided pre‐clinical information for further application of vanillic acid.
Blink index as a response predictor of blepharospasm to botulinum neurotoxin‐A treatment
Authors: Jang Jeongkyeong , Lew Helen 
Published: September 2021

AbstractPurposeWe investigated the blink profiles and blink index using ocular surface interferometer in the patients with blepharospasm (BSP) and identified points to consider predictive factor after BSP treatment.MethodsIn total, 117 eyelids of 59 elderly patients and 20 eyelids of 10 age‐matched control group were studied. All BSP patients applied botulinum toxin‐A (BoNT‐A) injection for treatment of BSP. An ocular surface interferometer (LipiView; TearScience, Morrisville, NC, USA) was used to measure blink profile and blink index; total and incomplete blinks/20 s, and the partial blink ratio (PBR). Eyelid blink time (including lid closing time, closure time, lid opening time), interblink times (IBT), closing speeds (OS), and opening speeds (OS) were analyzed using 600 blinks recorded over 20 s.ResultsTotal blink rate was significantly higher in BSP patients compared to the age‐matched control group (p = .029) but other time‐related and speed‐related index including interpalpebral fissure, PBR, blink time, closure time (CT), interblink time, CS, and OS were not significantly different. In the responder of BSP patients, the average age was higher, CT was shorter, CS was faster than nonresponder (age; p = .016, CT; p < .001, CS; p = .042).ConclusionThe blink index by analyzing the blink profile using ocular surface interferometer, and this blink index may be used as a predictive factor for evaluating the clinical response after BoNT‐A injection in blepharospasm patients.
A narrative review and clinical anatomy of herpes zoster infection following COVID‐19 vaccination
Authors: Iwanaga Joe , Fukuoka Hiroshi , Fukuoka Nobuko , Yutori Hirokazu , Ibaragi Soichiro , Tubbs R. Shane 
Published: September 2021

AbstractIntroductionIn this review, cases of herpes zoster (HZ) infection following receipt of COVID‐19 vaccines will be analyzed. We also present two cases of oral HZ following the COVID‐19 vaccine and discuss this clinical anatomy.Materials and MethodsA database search using PubMed was conducted in August 2021 and 20 articles were found to be eligible for review. Patient data and vaccine information were analyzed. In addition, two cases of oral HZ infection following the receipt of COVID‐19 vaccines are presented.ResultsA total of 399 cases were identified. The affected dermatomes mimicked the regular distribution of HZ. For the dermatomes of the face, the various reports used different ways to describe the areas involved; CNV, CNV1, CNV2, CNV3, lower jaw, forehead, and under the eyebrow (CNV, 2 cases; CNV1, 4 cases; CNV2, 3 cases; and CNV3, 3 cases). Some patients who had a history of varicella zoster virus vaccination had HZ following the COVID‐19 vaccination. Two patients with oral HZ following vaccination were found to have involvement of the greater palatine nerve.ConclusionsVaccine‐related HZ cases have been reported worldwide. Although many studies with a larger number of cases are ongoing, detailed information can be obtained from case reviews as reported herein.
The patellar ligament: A comprehensive review
Authors: Bennett Karis , Vincent Tanner , Sakthi‐Velavan Sumathilatha 
Published: September 2021

AbstractThe patellar ligament (PL) is an epiphyseal ligament and is part of the extensor complex of the knee. The ligament has gained attention due to its clinical relevance to autograft and tendinopathy. A variety of anatomical variations of the PL such as aplasia, numerical variations, and vascularity are being reported recently by clinicians and anatomists. The aim of this literature was to review the available literature to provide a consensus regarding anatomic variations of the PL, neurovasculature surrounding the PL, histology of the PL, and various aspects of PL measurements with relevance to the surgical considerations and sex and age‐related differences. A narrative review of the patellar ligament was performed by conducting a detailed literature search and review of relevant articles. A total of 90 articles on the patellar ligament were included and were categorized into studies based on anatomical variations, neurovasculature, morphometrics, microanatomy, sex and age‐related difference, and ACL reconstruction. The anatomical variations and morphometrics of the PL were found to correlate with the frequency of strain injuries, tendinopathy, and efficacy of the PL autograft in anterior cruciate ligament reconstruction. The sex differences in PL measurements and the effect of estrogen on collagen synthesis explained a higher incidence of patellar tendinopathy in women. An awareness of its variations enables careful selection of surgical incisions, thereby avoiding complications related to nerve injury. Accurate knowledge of the PL microanatomy assists in understanding the mechanism of ligament degeneration, rupture, autograft harvesting, and ligamentization results.
A Modular Approach for Surrogate Modeling of Flowsheets
Authors: Bubel Martin , Ludl Patrick Otto , Seidel Tobias , Asprion Norbert , Bortz Michael 
Published: September 2021

AbstractFlowsheet simulation, an important building block in chemical process development and design, generally requires the solution of a nonlinear system of equations. Such a simulation can fail if either no solution exists for the chosen specifications or if the initial values for the solver are chosen unfavorably. In this work, to overcome such convergence failures, AI‐based surrogate models are trained for unit operations of a flowsheet and then interconnected. For a pressure swing distillation with recycle, it is shown that such an interconnection of surrogate models yields more accurate results compared to a surrogate model for the whole flowsheet at once, and that adequate starting points for the flowsheet simulation can be obtained from the interconnected surrogates.
Swarm intelligence‐based secure high‐order optimal density selection for industrial internet‐of‐things (IIoT) data on cloud environment
Authors: Primya T. , Subashini G. 
Published: September 2021

SummaryIndustrial internet‐of‐things (IIoT) cloud computing gives users with the ease of outsourcing calculations and carrying the risk of privacy disclosure. To solve this issue, secure high‐order clustering algorithm by fast search (SHOCFS) technique is introduced recently. The major factors of SHOCFS algorithm are speed improvement and detecting optimal density peaks. The optimal selection of density points in the SHOCFS algorithm still becomes an important issue to be considered. The swallow swarm optimization (SSO) is introduced in the proposed work for choosing optimal density peaks in clustering algorithm. This paper motivates to design a new secure cloud service system for cloud in IIoT environment. The secure high‐order optimal density selection (SHODS3O‐CFS) approach is proposed in hybrid cloud environment. The major contribution of the work is to develop an optimization‐based secure clustering algorithm for finding the best density points in clustering algorithm. It may reduce the overlapping peak points in the cluster and increase the security of system in hybrid cloud. The experimental results of the proposed algorithm and existing methods are measured via clustering metrics such as accuracy, clustering center quality, and speed ratio. The metrics like clustering center quality, Rand index (RI), encryption time (ms), and speedup ratio have been used to measure the results of the proposed system and existing methods. From the results, it is concluded that the proposed work has achieved higher average RI of 93.4%, which is 29.68% and 17.4% higher when compared with the privacy preservation high‐order clustering algorithm by fast search (PPHOCFS) and SHOCFS methods.