bluuebunny/crossref_metadata_2025_split huggingface dataset:
Enhanced mechanical and tribological properties of polymer nanocomposites by improving interfacial properties by hexagonal boron nitride nanosheets: Molecular dynamics simulations
Authors: Yang Yadi , Zhao Jing , Cui Jianzheng , Jiang Bowen 
Published: July 2023

AbstractTo comparatively investigate the mechanical, tribological, and interfacial properties of polytetrafluoroethylene (PTFE) strengthened by graphene (Gr) and hexagonal boron nitride (h‐BN) nanosheets, molecular models of PTFE nanocomposites containing a similar weight fraction of Gr and h‐BN nanosheets were established. The constant‐strain approach, the three‐layer friction structures, and the pull‐out simulations were respectively employed to calculate the mechanical, tribological, and interfacial properties of the nanocomposites. Results indicate that the Young's, shear, and bulk moduli of the nanocomposites are increased by 17.22%, 20.72%, and 4.78%, respectively, by introducing h‐BN nanosheets than those by introducing Gr nanosheets. Meanwhile, a decrease of 8.49% in the friction coefficient of the nanocomposites is obtained by incorporating h‐BN nanosheets than that by incorporating Gr nanosheets. In addition, 84.71% and 5.18 times higher in the interfacial cohesive strength and interfacial shear strength, and 91.58% and 128.7% higher in the interfacial fracture toughness of PTFE nanocomposites in the normal separation and shear separation, respectively, are achieved by incorporating h‐BN nanosheets than those by incorporating Gr nanosheets. To provide a deeper understanding of the enhancement mechanisms of h‐BN nanosheets, the interfacial interaction energies, radial distribution functions, and von Mises stress distributions of the two PTFE nanocomposites were evaluated and interpreted accordingly.
Novel hybrid electrospun poly(ε‐caprolactone) nanofibers containing green and chemical magnetic iron oxide nanoparticles
Authors: Abdullah Johar Amin Ahmed , Perez‐Puyana Víctor , Guerrero Antonio , Romero Alberto 
Published: July 2023

AbstractThis study investigates the effects of incorporating green and chemical magnetic iron oxide nanoparticles (GMIONPs and CMIONPs, respectively) into poly(ε‐caprolactone) (PCL) nanofibrous membranes on their physicochemical, mechanical, morphological, and functional properties. The study evaluates the physicochemical and optical properties of the nanofibrous membranes using water contact angle (WCA), water vapor permeability (WVP), brightness, color determination, UV–visible and gap energy, and light transmission. The mechanical properties were evaluated using Young's modulus, maximum stress (Ϭmax, MPa), and the strain at break (εmax), while the morphological properties were evaluated using confocal microscopy, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Functional properties were assessed in terms of antioxidant activity. The results show that incorporating MIONPs significantly affects the properties of the nanofibrous membranes. PCL/GMIONPs membranes exhibit better performance in terms of physicochemical, morphological, and functional properties than PCL/CMIONPs membranes. These findings suggest that PCL/MIONPs nanofibrous membranes could be a promising material for various biomedical applications. The incorporation of different types of magnetic iron oxide nanoparticles into PCL electrospun membranes is an innovative approach that opens up a wide range of potential applications.
Preparation of two‐component micro‐encapsulated epoxy self‐healing materials based on Pickering emulsion method
Authors: Wang Rui , Yu Fei , Feng Hengyu , Yan Zhen , Xiao Linghan , Zhu Wei 
Published: July 2023

AbstractThe use of microencapsulated self‐healing materials has been widely applied in many fields, while factors (e.g., the size and content of the microcapsules) markedly affect the mechanical properties of the self‐healing material. In this study, an epoxy‐amine microencapsulated self‐healing material was developed through Pickering emulsion to reduce the effects of the above‐mentioned factors. In this study, the Pickering emulsion was stabilized using two two‐dimensional (2D) materials (i.e., GO and BN), and epoxy microcapsules and amine microcapsules were prepared, with average size of 3.62 and 4.63 μm, respectively. FTIR spectroscopy was used to identify the presence of characteristic PU peaks in the microcapsules, and the bilayer shell microcapsules were well‐prepared. To prepare the binary epoxy resin self‐healing material, two microcapsules were added to the epoxy resin matrix and its mechanical properties were analyzed. Based on the test results, it was suggested that the addition of microcapsules in this study slightly affected the mechanical properties of the material, and the binary self‐healing material still exhibited 89% of the bending stress below the 10 wt% content of the microcapsules. In addition, the tensile stress after repair was 148% of that before. These materials have promising applications in many areas (e.g., engineering technology).
Synthesis and properties of acyldiphenylphosphine oxides photoinitiators carrying triphenylamine or pyrene group for free radical photopolymerization
Authors: Ma Guanhao , Luo Jiangyu , Qu Jinqing 
Published: July 2023

AbstractTwo new photoinitiators of acyldiphenylphosphine oxides carrying triphenylamine (NHPO) or pyrene group (BHPO) were designed and synthesized with diphenylphosphine oxide reacting with 4‐(diphenylamino) benzaldehyde or 1‐pyrenecarboxaldehyde. The solubility of NHPO is about 13.7 wt% in TMPTA, which is higher than that of (2,4,6‐trimethylbenzoyl) diphenylphosphine oxide (TPO) (about 12.5 wt%). The UV–Vis spectrum of NHPO and BHPO revealed that their maximum absorption wavelengths have redshifted to 397 and 419 nm, respectively, with a molar extinction coefficient of around 19,057 and 24,257 M−1 cm−1, suggesting that they are likely to be effective photoinitiators when exposed to light from LEDs. According to real‐time Fourier transform infrared spectroscopies, the degree of double bond conversion of NHPO reached 65%, which was higher than that of TPO (about 45%), showing that NHPO had substantially better photoinitiated properties than TPO. Using steady‐state photolysis and electron spin resonance spin‐trapping studies, the photocuring mechanism was examined, and it was discovered that the NHPO and BHPO had produced two free radicals. Additionally, NHPO exhibited superior biocompatibility performance as demonstrated by cytotoxicity assays and had a low migration rate of only 0.23%, as determined by migration. As a result, NHPO might be utilized in coatings for food packaging.
Sodium tungstate as green cross‐linker to improve water absorbency of superabsorbent polymer
Authors: Hu Xiaosai , Wang Chenyang , Yu Haiyang 
Published: July 2023

AbstractSuperabsorbent polymers (SAPs) are attracting more research interests in many fields mainly due to its distinguished water‐absorbing performance. Among all the factors that severely affecting water absorption of SAPs, cross‐linkers play a non‐negligible role in shaping the stable cross‐linked networks of SAPs. As for cross‐linking agents, previous studies have focused on the chemical cross‐linker as well as functional nanoparticle cross‐linker. Though their corresponding SAPs can achieve high water uptake capacity, the sustainable development of such SAPs was still limited by the natural defects of these cross‐linkers. Herein, we reported small‐molecule sodium tungstate (STD) as one novel cross‐linker to optimize water‐holding capabilities of SAPs. STD shows a high affinity to polymeric chains mainly via multiple hydrogen bonding interactions. The resultant poly(acrylic acid)/STD SAP exhibited a satisfactory water‐absorbing capacities with swelling ratios of 7527 g/g in distilled water, 95 g/g in 0.9 wt% NaCl solution and 2210 g/g in 3 wt% urea solution, respectively. In addition, such high water absorbency was achieved within SAP system just made up of a sole polymer and a sole cross‐linker, implying that STD can be used as novel cross‐linker to promote the green development of SAPs.
Research progress in the therapy of brucellosis
Authors: Li Chen , Wang Yingdi , Peng Qisheng 
Published: July 2023

AbstractBrucellosis is a zoonotic bacterial disease posing serious threats to the health of humans and animals. Currently, effective therapeutics available for brucellosis are in urgent demand. Brucellosis is transmitted to humans through diet or contact with infected animals. Several live‐attenuated vaccine strains are commercially available for animals, such asBrucella melitensisRev.1,Brucella abortusS19, and RB51. However, no secure and effective vaccine for human beings has been developed yet against brucellosis, for which antibiotic therapy is the most frequently used and valid. Nevertheless, excessive antibiotics could prohibit the sensitivity ofBrucellaand develop resistance in humans. In addition, other clinical treatments, such as surgical treatment, have little effect on brucellosis. Therefore, novel treatment protocols should be explored. Based on numerous experimental studies, it is speculated that brucellosis can be fundamentally treated by inhibiting the activation of the type IV secretion system and changing the acidic environment of eBCV. In addition, previous literature showed that traditional Chinese medicine therapy also had certain efficacy, providing a new perspective angle for the exploration of treatment options.
On near‐redundancy and identifiability of parametric hazard regression models under censoring
Authors: Rubio Francisco J. , Espindola Jorge A. , Montoya José A. 
Published: July 2023

AbstractWe study parametric inference on a rich class of hazard regression models in the presence of right‐censoring. Previous literature has reported some inferential challenges, such as multimodal or flat likelihood surfaces, in this class of models for some particular data sets. We formalize the study of these inferential problems by linking them to the concepts of near‐redundancy and practical nonidentifiability of parameters. We show that the maximum likelihood estimators of the parameters in this class of models are consistent and asymptotically normal. Thus, the inferential problems in this class of models are related to the finite‐sample scenario, where it is difficult to distinguish between the fitted model and a nested nonidentifiable (i.e., parameter‐redundant) model. We propose a method for detecting near‐redundancy, based on distances between probability distributions. We also employ methods used in other areas for detecting practical nonidentifiability and near‐redundancy, including the inspection of the profile likelihood function and the Hessian method. For cases where inferential problems are detected, we discuss alternatives such as using model selection tools to identify simpler models that do not exhibit these inferential problems, increasing the sample size, or extending the follow‐up time. We illustrate the performance of the proposed methods through a simulation study. Our simulation study reveals a link between the presence of near‐redundancy and practical nonidentifiability. Two illustrative applications using real data, with and without inferential problems, are presented.
Conformational fluctuations and phases in fused in sarcoma (FUS) low‐complexity domain
Authors: Thirumalai D. , Kumar Abhinaw , Chakraborty Debayan , Straub John E. , Mugnai Mauro L. 
Published: July 2023

AbstractThe well‐known phenomenon of phase separation in synthetic polymers and proteins has become a major topic in biophysics because it has been invoked as a mechanism of compartment formation in cells, without the need for membranes. Most of the coacervates (or condensates) are composed of Intrinsically Disordered Proteins (IDPs) or regions that are structureless, often in interaction with RNA and DNA. One of the more intriguing IDPs is the 526‐residue RNA‐binding protein, Fused in Sarcoma (FUS), whose monomer conformations and condensates exhibit unusual behavior that are sensitive to solution conditions. By focussing principally on the N‐terminus low‐complexity domain (FUS‐LC comprising residues 1–214) and other truncations, we rationalize the findings of solid‐state NMR experiments, which show that FUS‐LC adopts a non‐polymorphic fibril structure (core‐1) involving residues 39–95, flanked by fuzzy coats on both the N‐ and C‐terminal ends. An alternate structure (core‐2), whose free energy is comparable to core‐1, emerges only in the truncated construct (residues 110–214). Both core‐1 and core‐2 fibrils are stabilized by a Tyrosine ladder as well as hydrophilic interactions. The morphologies (gels, fibrils, and glass‐like) adopted by FUS seem to vary greatly, depending on the experimental conditions. The effect of phosphorylation is site‐specific. Simulations show that phosphorylation of residues within the fibril has a greater destabilization effect than residues that are outside the fibril region, which accords well with experiments. Many of the peculiarities associated with FUS may also be shared by other IDPs, such as TDP43 and hnRNPA2. We outline a number of problems for which there is no clear molecular explanation.
Machine learning‐based model predictive controller design for cell culture processes
Authors: Rashedi Mohammad , Rafiei Mina , Demers Matthew , Khodabandehlou Hamid , Wang Tony , Tulsyan Aditya , Undey Cenk , Garvin Christopher 
Published: July 2023

AbstractThe biopharmaceutical industry continuously seeks to optimize the critical quality attributes to maintain the reliability and cost‐effectiveness of its products. Such optimization demands a scalable and optimal control strategy to meet the process constraints and objectives. This work uses a model predictive controller (MPC) to compute an optimal feeding strategy leading to maximized cell growth and metabolite production in fed‐batch cell culture processes. The lack of high‐fidelity physics‐based models and the high complexity of cell culture processes motivated us to use machine learning algorithms in the forecast model to aid our development. We took advantage of linear regression, the Gaussian process and neural network models in the MPC design to maximize the daily protein production for each batch. The control scheme of the cell culture process solves an optimization problem while maintaining all metabolites and cell culture process variables within the specification. The linear and nonlinear models are developed based on real cell culture process data, and the performance of the designed controllers is evaluated by running several real‐time experiments.
Computational Fragment‐Based Design of Phytochemical Derivatives as EGFR Inhibitors
Authors: Shama Bhat Gayathri , Shaik Mohammad Fayaz 
Published: July 2023

AbstractEpidermal growth factor receptor (EGFR) is a potential target with disease modifying benefits against Alzheimer's disease (AD). Repurposing of FDA approved drugs against EGFR have shown beneficial effect against AD but are confined to quinazoline, quinoline and aminopyrimidines. Futuristically, the possibility of acquiring drug resistance mutation as seen in the case of cancer could also hamper AD treatment. To identify novel chemical scaffolds, we rooted on phytochemicals identified from plants such as Acorus calamus, Bacopa monnieri, Convolvulus pluricaulis, Tinospora cordifloia, and Withania somnifera that have well‐established records in the treatment of brain disorders. The rationale was to mimic the biosynthetic metabolite extension process observed in the plants for synthesizing new phytochemical derivates. Thus, novel compounds were designed computationally by fragment‐based method followed by extensive in silico analysis to pick potential phytochemical derivates.PCD1, 8 and 10 were predicted to have better blood brain barrier permeability. ADMET and SoM analysis suggested that these PCDs exhibited druglike properties. Further simulation studies showed that PCD1 and PCD8 stably interact with EGFR and have the potential to be used even in cases of drug‐resistance mutations. With further experimental evidence, these PCDs could be leveraged as potential inhibitors of EGFR.
Meningitis and endocarditis as a sequela of streptococcus pneumonia mastoiditis: A case report
Authors: Peebles Mitchell , Roshani Mehnaz , Srivastava Kumaraman 
Published: July 2023

Key Clinical MessageAustrian Syndrome classically consists of meningitis, endocarditis, and pneumonia due to Streptococcus pneumonia bacteremia. A literature review, however, does not show variants of this triad. Our case highlights a unique variant of Austrian Syndrome with mastoiditis, meningitis, and endocarditis which requires immediate recognition and treatment to prevent devastating patient outcomes.AbstractStreptococcus pneumonia is responsible for more than 50% of all bacterial meningitis and has a case fatality rate of 22% in adults. In addition, Streptococcus pneumonia is also one of the most common causes of acute otitis media, a known cause of mastoiditis. However, in conjunction with bacteremia and endocarditis, limited evidence is able to be identified. This sequence of infections also closely relates to Austrian syndrome. Otherwise known as Osler's triad, Austrian syndrome is a rare phenomenon of meningitis, endocarditis, and pneumonia secondary to Streptococcus pneumonia bacteremia that was first delineated by Robert Austrian in 1956. The incidence of Austrian syndrome is reported to be less than <0.0001% per year and has decreased significantly since the initial usage of penicillin in 1941. Despite this, the mortality rate of Austrian syndrome is still around 32%. Despite an extensive literature review, we were unable to find any reported cases of variants of Austrian syndrome that include mastoiditis as the primary insult. As such, we present a unique presentation of Austrian syndrome with mastoiditis, endocarditis, and meningitis with complex medical management that led to resolution for the patient. To discuss the presentation, progression, and complex medical management of a previously undiscussed triad of mastoiditis, meningitis, and endocarditis occurring in a patient.
Effect of Carbonization Behaviour of Cotton Biomass in Electrodes for Sodium‐Ion Batteries
Authors: Sarma Hridip Ranjan , Sun Ju , Hora Yvonne , Forsyth Maria , Byrne Nolene 
Published: July 2023

AbstractInvited for this issue's Front Cover is the Electromaterials group at the Institute of Frontier Materials of Deakin University (Australia). The cover picture emphasizes the environmental sustainability of recycling cotton textiles to produce flexible & free‐standing hard carbon anodes for sodium‐ion batteries. Read the full text of the Research Article at 10.1002/celc.202300127.
Late‐Stage Functionalization for the Divergent Synthesis of Podophyllotoxin Derivatives by Rhodium Catalysis
Authors: Zhao Yue , Shen Yangpeng , He Jian , Li Jing , Zhou Shengbin , Wang Yunbo , Li Chunpu , Liu Hong 
Published: July 2023

AbstractInvited for the cover of this issue are Chunpu Li, Hong Liu and co‐workers at Shanghai Institute of Materia Medica, Nanjing University of Chinese Medicine, and Hangzhou Institute for Advanced Study. The image depicts rhodium catalysis converting the readily available podophyllotoxin into four kinds of novel derivatives. Read the full text of the article at 10.1002/chem.202300960.
Experimental investigation of bubble size evolution released from a fine bubble ejector
Authors: Tao Jinliang , Li Jiao , Huang Qingshan , Xiao Hang , Zhang Haidong , Chen Aqiang 
Published: July 2023

AbstractThe effects of gas flow rate, liquid flow rate, and liquid properties on the bubble size evolution at the outlet zone of an ejector have been investigated systemically. The liquid properties, including surface tension and viscosity, were changed by adding glycerol, ethanol, or Carbopol 2020 into tap water. It was found that increasing the liquid flow rate is beneficial for producing smaller bubbles with a narrower size distribution in the ejector, while the gas flow rate investigated here shows less influence on the generated fine bubble diameter. An intense bubble coalescence phenomenon, which has a negative effect on mass transfer, was first observed at the small outlet zone of the ejector by exploring the bubble size evolution along the axial height. It was found that the mean diameter of the fine bubbles could increase by 48% ~ 90% when they rose only 25 cm from the ejector outlet, and the bubble coalescence could be effectively suppressed by adding a small amount of glycerol to water. The bubble diameter could be reduced by 32% ~ 43% by using a 2 wt.% glycerol solution under the experimental conditions. A comparative study with tap water, glycerol solution, Carbopol solution, and ethanol solution was taken, and the underlying mechanism of reducing the generated bubble size by changing the liquid properties was revealed.
Synthesis of C—N Axial Chirality N‐Arylindoles via Pd(II)‐Catalyzed Free Amine‐Directed Atroposelective C—H Olefination†
Authors: Wang Lei , Yuan Wen‐Kui , Wang Zhen‐Kai , Luo Jun , Zhou Tao , Shi Bing‐Feng 
Published: July 2023

Comprehensive SummaryAxially chiral N‐arylindoles bearing a stereogenic C—N axis are unique important scaffolds in natural products, advance materials, pharmaceuticals and privileged chiral ligands or catalysts. Herein, we report the direct synthesis of C—N axially chiral N‐arylindoles through a Pd‐catalyzed free amine‐directed atroposelective C—H olefination enabled by a spiro phosphoric acid (SPA) ligand. A wide range of enantioenriched N‐aromatic amine indoles were obtained in high yields with good enantioselectivities (35 examples, up to 91% yield and up to 96% ee). The chiral products with free amine group offer an effective functional handle for down‐stream diversity‐oriented synthesis.
The epigenetic modifier lysine methyltransferase 2C is frequently mutated in gastric remnant carcinoma
Authors: Sun Bo , Chen Haojie , Lao Jiawen , Tan Cong , Zhang Yue , Shao Zhen , Xu Dazhi 
Published: July 2023

AbstractGastric remnant carcinoma (GRC), which occurs in the stomach after partial gastrectomy, is a rare and aggressive form of gastric adenocarcinoma (GAC). Comprehensive profiling of genomic mutations in GRC could provide the basis for elucidating the origin and characteristics of this cancer. Herein, whole‐exome sequencing (WES) was performed on 36 matched tumor–normal samples from patients with GRC and identified recurrent mutations in epigenetic modifiers, notably KMT2C, ARID1A, NSD1, and KMT2D, in 61.11% of cases. Mutational signature analysis revealed a low frequency of microsatellite instability (MSI) in GRC, which was further identified by MSIsensor, MSI‐polymerase chain reaction, and immunohistochemistry analysis. Comparative analysis demonstrated that GRC had a distinct mutation spectrum compared to that of GAC in The Cancer Genome Atlas samples, with a significantly higher mutation rate of KMT2C. Targeted deep sequencing (Target‐seq) of an additional 25 paired tumor–normal samples verified the high mutation frequency (48%) of KMT2C in GRC. KMT2C mutations correlated with poor overall survival in both WES and Target‐seq cohorts and were independent prognosticators in GRC. In addition, KMT2C mutations were positively correlated with favorable outcomes in immune checkpoint inhibitor‐treated pan‐cancer patients and associated with higher intratumoral CD3+, CD8+ tumor‐infiltrating lymphocyte counts, and PD–L1 expression in GRC samples (p = 0.018, 0.092, 0.047, 0.010, and 0.034, respectively). Our dataset provides a platform for information and knowledge mining of the genomic characteristics of GRC and helps to frame new therapeutic approaches for this disease.