bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hydrodynamics and droplet size distribution of liquid–liquid flow in a packed bed reactor with orifice plates
Authors: Wu Zhenyu , Cai Jinjin , Wang Dimiao , Liang Xiaojiang , Xie Qinglong , Nie Yong , Ji Jianbing 
Published: July 2021

AbstractA packed bed reactor with orifice plates (PBR@OP) was designed by adding orifice plates periodically in packed beds. Hydrodynamics and droplet size distribution in PBR@OP were experimentally investigated using fatty acid methyl esters (FAME)/water as the model liquid–liquid system. In PBR@OP, the flow pattern was close to plug flow. Droplets with Sauter mean diameter (d32) of 150–550 μm were generated. The pressure drop of orifice, flow velocity and plate spacing were key parameters to control the droplet size. The reactor performance was evaluated by analyzing a FAME epoxidation process. At the same d32 and residence time, the length and total pressure drop of PBR@OP were about 1/3 and 1/4 of those of PBR without orifice plates, respectively. Furthermore, a semi‐empirical correlation describing the d32 change in PBR@OP was developed, revealing a relative mean deviation of 8.64%. PBR@OP presents a cost‐effective option for the intensification of liquid–liquid medium rate reactions.
Socially mediated overlap in vocal interactions between free‐ranging black howler monkeys
Authors: Briseño‐Jaramillo Margarita , Berthet Melissa , Estrada Alejandro , Biquand Véronique , Lemasson Alban 
Published: July 2021

Abstract“Conversation rules” such as overlap avoidance and coordinated overlap have been reported in nonhuman animals, and seem to be adaptive responses to the requirements of social life. Some species display both patterns in an apparently flexible way, but the social factors mediating their respective usage remain poorly documented. We investigated the potential social factors guiding the usage of these temporal rules during collective howling in six free‐ranging groups of black howler monkeys (Alouatta pigra). First, we found that adult males' vocalizations rarely overlap those of other callers while most adult females' calls overlap other members' calls, especially that of other females. Second, whereas some call types (notably affiliative calls) are typically emitted without overlap, roars (agonistic loud calls) overlap more frequently. Third, coordinated overlap is more frequent during intergroup competition. Our findings support the hypothesis that overlap avoidance and coordinated overlap are two different (here sex‐related) vocal alliance social behaviors, at least for some nonhuman primates. More comparative investigations are now needed to explore further their evolutionary trajectories in this lineage.
A multicenter real‐life study on the multiple reasons for uncontrolled allergic rhinitis
Authors: Van Bulck Pauline , Cools Leen , Soumya Mysore S. , Nyembue Dieudonné T. , Kabobo Patricia , Zhang Luo , Scadding Glenis K. , Toskala Elina , Fokkens Wytske J. , Steelant Brecht , Hellings Peter W. 
Published: July 2021

AbstractBackground: Recent data show uncontrolled disease in 35% of allergic rhinitis (AR) patients on medical treatment. The reasons for uncontrolled disease can arbitrarily be divided into disease‐related, diagnosis‐related, treatment‐related, and patient‐related factors. However, the relative importance of these factors in uncontrolled disease remains speculative. This explorative study aimed at determining the factors causing uncontrolled AR on four different continents worldwide, identifying the most common reasons for uncontrolled disease in AR.Methods: Patients with uncontrolled AR (n = 430) were asked to fill out a questionnaire and underwent a clinical examination at the outpatient clinic in five university outpatient clinics (Leuven [Belgium], Beijing [China], Kinshasa [Congo], Bangalore [India], and Philadelphia [US]). Two independent physicians evaluated the reason or multiple reasons for uncontrolled disease. The study was coordinated from the University Hospital of Leuven.Results: In uncontrolled AR patients, 76% of patients showed two or more reasons for uncontrolled disease according to the physicians’ evaluation. Disease‐related factors (64%) were considered most often the reason for uncontrolled disease, followed by treatment‐ (56%), patient‐ (54%), and diagnosis‐related (47%) factors. There is limited variability in observations across different centers worldwide.Conclusion: We here define the multiple reasons for uncontrolled AR across different continents, with disease‐related factors being most frequently associated with uncontrolled disease. A better understanding of uncontrolled disease will guide us in defining strategies to improve AR care.
An Improved Turn Structure for Inducing β‐Hairpin Formation in Peptides
Authors: Li Xingyue , Sabol Andrew L. , Wierzbicki Michał , Salveson Patrick J. , Nowick James S. 
Published: July 2021

AbstractAlthough β‐hairpins are widespread in proteins, there is no tool to coax any small peptide to adopt a β‐hairpin conformation, regardless of sequence. Here, we report that δ‐linked γ(R)‐methyl‐ornithine (δMeOrn) provides an improved β‐turn template for inducing a β‐hairpin conformation in peptides. We developed a synthesis of protected δMeOrn as a building block suitable for use in Fmoc‐based solid‐phase peptide synthesis. The synthesis begins with l‐leucine and affords gram quantities of the Nα‐Boc‐Nδ‐Fmoc‐γ(R)‐methyl‐ornithine building block. X‐ray crystallography confirms that the δMeOrn turn unit adopts a folded structure in a macrocyclic β‐hairpin peptide. CD and NMR spectroscopy allow comparison of the δMeOrn turn template to the δ‐linked ornithine (δOrn) turn template that we previously introduced and to the popular d‐Pro‐Gly turn template. These studies show that the folding of the δMeOrn turn template is substantially better than that of δOrn and is comparable to d‐Pro‐Gly.
Fluorosulfuryl Isocyanate Enabled SuFEx Ligation of Alcohols and Amines
Authors: Sun Shoujun , Gao Bing , Chen Junyu , Sharpless K. Barry , Dong Jiajia 
Published: July 2021

AbstractFluorosulfuryl isocyanate (FSI, FSO2NCO) is established as a reliable bis‐electrophilic linker for stepwise attachment of an alcohol bearing module to an amine bearing module and thence a new module RO‐C(=O)‐NH‐SO2‐NR′R′′ is created. FSI's isocyanate motif fuses directly and quickly with alcohols and phenols, affording fluorosulfuryl carbamates in nearly quantitative yield. A new reagent and process to deliver the FSI‐derived fluorosulfuryl carbamate fragment to amines are also developed. The resulting SVI−F motifs from step‐1 are remarkably stable, given the great structural complexities in diverse products. In the step‐2 reaction with amines, the best yield of the S−N linked products arise with water alone. This “on water” interfacial reactivity phenomenon is crucial, revealing the latent reactivity of SVI−F probe for potential covalent capture of proteins in vivo which is important in today's drug discovery. The scope of the SuFEx chemistry is largely expanded thereby and the facile entry to these phosphate‐like connections should prove useful to click chemistry across diverse fields.
Robust and Versatile Coatings Engineered via Simultaneous Covalent and Noncovalent Interactions
Authors: Zhou Jiajing , Penna Matthew , Lin Zhixing , Han Yiyuan , Lafleur René P. M. , Qu Yijiao , Richardson Joseph J. , Yarovsky Irene , Jokerst Jesse V. , Caruso Frank 
Published: July 2021

AbstractInterfacial modular assembly has emerged as an adaptable strategy for engineering the surface properties of substrates in biomedicine, photonics, and catalysis. Herein, we report a versatile and robust coating (pBDT‐TA), self‐assembled from tannic acid (TA) and a self‐polymerizing aromatic dithiol (i.e., benzene‐1,4‐dithiol, BDT), that can be engineered on diverse substrates with a precisely tuned thickness (5–40 nm) by varying the concentration of BDT used. The pBDT‐TA coating is stabilized by covalent (disulfide) bonds and supramolecular (π‐π) interactions, endowing the coating with high stability in various harsh aqueous environments across ionic strength, pH, temperature (e.g., 100 mM NaCl, HCl (pH 1) or NaOH (pH 13), and water at 100 °C), as well as surfactant solution (e.g., 100 mM Triton X‐100) and biological buffer (e.g., Dulbecco's phosphate‐buffered saline), as validated by experiments and simulations. Moreover, the reported pBDT‐TA coating enables secondary reactions on the coating for engineering hybrid adlayers (e.g., ZIF‐8 shells) via phenolic‐mediated adhesion, and the facile integration of aromatic fluorescent dyes (e.g., rhodamine B) via π interactions without requiring elaborate synthetic processes.
Molecular Electrostatic Potential and Noncovalent Interactions in Derivatives of Group 8 Elements
Authors: Daolio Andrea , Pizzi Andrea , Calabrese Miriam , Terraneo Giancarlo , Bordignon Simone , Frontera Antonio , Resnati Giuseppe 
Published: July 2021

AbstractThis communication reports experimental and theoretical evidences of σ‐hole interactions in adducts between nitrogen or oxygen nucleophiles and tetroxides of osmium or other group 8 elements. Cocrystals between pyridine or pyridine N‐oxide derivatives and osmium tetroxide are characterized through various techniques and rationalized as σ‐hole interactions using DFT calculations and several other computational tools. We propose the term “osme bond” (OmB, Om=Fe, Ru, Os, (Hs)) for naming the noncovalent interactions wherein group 8 elements have the role of the electrophile. The word osme is the transcription of ὀσμή, the ancient Greek word for smell that was used to name the heaviest group 8 element in relation to the smoky odor of its tetroxide.
Investigations of the Alignment Process of PBPMLG: 2H NMR Analysis Reveals a Thermoresponsive 90° Flip of the Polymer
Authors: Schirra Dominic S. , Hirschmann Max , Radulov Iliya A. , Lehmann Matthias , Thiele Christina M. 
Published: July 2021

AbstractThe application of anisotropic parameters in NMR‐spectroscopy enables the acquisition of spatial and angular information, complementary to those from conventional isotropic NMR‐measurements. The use of alignment media is a well‐established method for inducing anisotropy. PBPMLG is a recently discovered polyglutamate‐based alignment medium, exhibiting thermoresponsive behavior in the lyotropic liquid crystalline (LLC) phase, thus offering potential for deeper understanding of the alignment process. We present one approach for investigating the thermoresponsive behavior by synthesizing specifically deuterated PBPMLG‐isotopologues and their subsequent analyses using 2H NMR‐spectroscopy. It was possible to relate the observed thermoresponsive behavior to a flip of the polymer with respect to the external magnetic field—an effect never observed before in glutamate‐based polymeric alignment media. Furthermore, a solvent‐induced temperature dependent gelation was verified in THF, which might provide yet another opportunity to manipulate the properties of this alignment medium in the future.
Photoinduced Charge Separation Prompted Intervalence Charge Transfer in a Bis(thienyl)diketopyrrolopyrrole Bridged Donor‐TCBD Push‐Pull System
Authors: Khan Faizal , Jang Youngwoo , Patil Yuvraj , Misra Rajneesh , D'Souza Francis 
Published: July 2021

AbstractIntervalence charge transfer (IVCT), a phenomenon observed in molecular systems comprised of two redox centers differing in oxidation states by one unit, is reported in a novel, newly synthesized, multi‐modular donor‐acceptor system comprised of central bis(thienyl)diketopyrrolopyrrole (TDPP) hosting two phenothiazine‐tetracyanobutadiene (PTZ‐TCBD) entities on the opposite sides. One‐electron reduction of TCBD promoted electron exchange between the two TCBD resulting in IVCT transition in the near‐infrared region. The stabilization energy, −ΔGcom and comproportionation equilibrium constant, Kcom calculated from peak potentials of the split reduction waves were found to be 1.06×104 J mol−1, and 72.3 M−1, respectively. Further, the IVCT transition was also witnessed during the process of thermodynamically feasible electron transfer upon excitation of the TDPP entity in the system, and served as a diagnostic marker to characterize the electron transfer product. Subsequent transient absorption spectral studies and data analysis by Global and Target analyses revealed occurrence of ultrafast charge separation (kcs≈1010 s−1) owing to the close proximity and good communication between the entities of the multi‐modular donor‐acceptor system. The role of central TDPP in promoting IVCT is borne out from the present investigation.
Development and properties of zein/Tremella fuciformis polysaccharides blend as a hard capsule material
Authors: Tian Lanying , Fan Hongxiu , Liu Hongcheng , Tong Zhengquan , Liu Tingting , Zhang Yanrong 
Published: July 2021

AbstractReplacement of animal‐derived capsules with those of plant origin, which are safe and stable, is the development tendency at present. However, properties of pure plant materials, such as high hydrophobicity, low solubility, and poor film‐forming ability, restrict the popularization and application of plant capsules. In the present study, a novel blend of zein and Tremella fuciformis polysaccharides (TPS) was developed by a facile one‐step shear method. Properties of the blend were investigated to show its potential in being used as raw materials for capsule shells. According to viscosity, rheological behaviors, and microscopic morphology of the blends, TPS molecules enhance both the stability and gelling functions of the mixture by wrapping around the zein aggregations. It was revealed that the viscosity of the zein/TPS system increases with the zein content, while the elasticity of it increases with the TPS content. The films obtained from the blends were characterized by mechanical properties and SEM, showing a zein/TPS mass ratio of 7:3 leads to the most appropriate TS and highest EAB among all films tested. The FTIR and XRD analysis suggested the physical mixing of zein and TPS in the blend films. As shown by the DSC curves, the glass transition temperature (Tg) of the blend film gradually dropped with the addition of TPS, which was a consequence of the weakening of intermolecular interactions. The paper introduced the whole process, from raw material preparation to ZT capsule production, further verifying the application potentials of such a novel plant material.
Improved antifouling and drug delivery properties of polyvinyl alcohol hydrogel by grafting with N‐isopropylacrylamide via organic dye photocatalyzed PET‐RAFT polymerization
Authors: Zhou Jinsheng , Sun Yugui , Huang Zixiang , Luo Zhongkuan , Hu Huiyuan 
Published: July 2021

AbstractPolyvinyl alcohol (PVA) hydrogel was modified with NIPAAm via a green, efficient, and industrially applicable photo induced electron transfer‐reversible addition‐fragmentation chain transfer (PET‐RAFT) polymerization catalyzed by organic dye. The hydrophilicity of PVA‐g‐pNIPAAm became temperature sensitive due to the introduction of pNIPAAm polymer brushes. It was surprising that PVA‐g‐pNIPAAm became superhydrophilic (WCA = 4.3°) at 25°C while the grafting yield was 39.3%. In addition, no cytotoxic for primary human eyelid fibroblast cells was observed according to ISO 10993.5:2009. Antifouling properties of PVA‐g‐pNIPAAm were significantly improved due to the increase of surface steric repulsion effect. Drug release property of PVA‐g‐pNIPAAm was more controllable than PVA hydrogel. Thus, organic dye catalyzed PET‐RAFT polymerization could be applied to construct functional surface on biomaterials, and PVA‐g‐pNIPAAm hydrogel with lower cytotoxic, higher antifouling, and drug release properties had great potential in drug delivery.
Cranial and endocranial anatomy of a three‐dimensionally preserved teleosauroid thalattosuchian skull
Authors: Wilberg Eric W. , Beyl Alexander R. , Pierce Stephanie E. , Turner Alan H. 
Published: July 2021

AbstractThalattosuchians represent one of the several independent transitions into the marine realm among crocodylomorphs. The extent of their aquatic adaptations ranges from the semiaquatic teleosauroids, superficially resembling extant gharials, to the almost cetacean‐like pelagic metriorhynchids. Understanding the suite of osteological, physiological, and sensory changes that accompanied this major transition has received increased attention, but is somewhat hindered by a dearth of complete three‐dimensionally preserved crania. Here, we describe the cranial and endocranial anatomy of a well‐preserved three‐dimensional specimen of Macrospondylus bollensis from the Toarcian of Yorkshire, UK. The trigeminal fossa contains two similar‐sized openings separated by a thin lamina of prootic, a configuration that appears unique to a subset of teleosauroids. Macrospondylus bollensis resembles other thalattosuchians in having pyramidal semicircular canals with elongate cochlear ducts, enlarged carotid canals leading to an enlarged pituitary fossa, enlarged orbital arteries, enlarged endocranial venous sinuses, reduced pharyngotympanic sinuses, and a relatively straight brain with a hemispherical cerebral expansion. We describe for the first time the olfactory region and paranasal sinuses of a teleosauroid. A relatively large olfactory region suggests greater capacity for airborne olfaction in teleosauroids than in the more aquatically adapted metriorhynchoids. Additionally, slight swellings in the olfactory region suggest the presence of small salt glands of lower secretory capacity than those of metriorhynchoids. The presence of osteological correlates for salt glands in a teleosauroid corroborates previous hypotheses that these glands originated in the common ancestor of Thalattosuchia, facilitating their rapid radiation into the marine realm.
Techno‐economic analysis of novolac resin production by partial substitution of petroleum‐derived phenol with bio‐oil phenol
Authors: Khanal Asmita , Manandhar Ashish , Adhikari Sushil , Shah Ajay 
Published: July 2021

AbstractNovolac resins are produced by reacting phenol and formaldehyde, which are both conventionally obtained from petroleum refining. However, phenolic compounds present in bio‐oil obtained via fast pyrolysis of lignocellulosic biomass can be used to partially substitute petroleum‐derived phenol. Thus, the objective of this study was to analyze the techno‐economic feasibility of producing novolac resin by partially substituting petroleum‐derived phenol with biomass‐based phenol in the U.S. The analysis was done at two different annual novolac resin production capacities of 25, 000 and 100, 000 t, respectively, representing the existing small‐ and large‐scale resin production facilities in the U.S. Mass balance and energy analyses of the system were performed to estimate resources (equipment, raw materials, consumables, utilities, and labor) requirements, capital and operating costs, and the financial parameters, including the minimum selling price (MSP). The MSPs for biomass‐based novolac resin for 25, 000 and 100, 000 t capacities were estimated to be $1,585 t–1 and $1,250/t–1, respectively, which falls below its current market price range ($1,700‐3,200 t–1). The bio‐oil to phenol substitution ratio, phenol content in bio‐oil, phenol cost, plant size, biomass feedstock cost, and resin synthesis residence time were the most sensitive parameters affecting the production cost and MSP of novolac resin. The production of biobased novolac resin has the potential to be economically feasible at the current state of technology, and could be an important outlet for diversifying the use of bio‐oil. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd
Reactive oxygen species (ROS) constitute an additional player in regulating epithelial development
Authors: Hebbar Sarita , Knust Elisabeth 
Published: July 2021

AbstractReactive oxygen species (ROS) are highly reactive molecules produced in cells. So far, they have mostly been connected to diseases and pathological conditions. More recent results revealed a somewhat unexpected role of ROS in control of developmental processes. In this review, we elaborate on ROS in development, focussing on their connection to epithelial tissue morphogenesis. After briefly summarising unique characteristics of epithelial cells, we present some characteristic features of ROS species, their production and targets, with a focus on proteins important for epithelial development and function. Finally, we provide examples of regulation of epithelial morphogenesis by ROS, and also of developmental genes that regulate the overall redox status. We conclude by discussing future avenues of research that will further elucidate ROS regulation in epithelial development.
Sequential treatment of afatinib and osimertinib or other regimens in patients with advanced non‐small‐cell lung cancer harboring EGFR mutations: Results from a real‐world study in South Korea
Authors: Kim Taeyun , Jang Tae Won , Choi Chang Min , Kim Mi‐Hyun , Lee Sung Yong , Park Cheol‐Kyu , Chang Yoon Soo , Lee Kye Young , Kim Seung Joon , Yang Sei Hoon , Ryu Jeong Seon , Lee Jeong Eun , Lee Shin Yup , Park Chan Kwon , Lee Sang Hoon , Jang Seung Hun , Yoon Seong Hoon 
Published: July 2021

AbstractObjectivesThe optimal sequence for the administration of epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors (TKIs) for treating non‐small cell lung cancer (NSCLC) is still unclear. This study aimed to evaluate the efficacy of sequential afatinib and osimertinib treatment in patients with NSCLC harboring EGFR mutations.Materials and methodsElectronic records of patients with EGFR‐mutated NSCLC, who were administered afatinib and osimertinib (group A) or other chemotherapy (group B) between October 2014 and 2019, across 16 hospitals in South Korea were reviewed. The primary outcome, time on treatment (TOT), secondary outcome, and overall survival (OS) were estimated using the Kaplan–Meier method and log‐rank test. Multivariate analyses were performed using the Cox proportional hazards model.ResultsOf the 737 patients who received frontline afatinib treatment, 324 with complete records were selected (group A: 126, group B: 198). All patients in group A were T790M positive after afatinib, while patients in group B were all negative or unknown. The median TOT was 35.4 months (95% confidence interval [CI]: 27.7−45.6) in group A and 20.8 months (95% CI: 19.4−24.0) in group B. The median TOT with afatinib was 13.0 months (95% CI: 12.0−13.9) overall and 15.7 months (95% CI: 13.9−17.3) in group A. The 2‐ and 3‐year survival rates were 86.0 and 69.3% in group A and 75.9 and 55.3% in group B, respectively.ConclusionSequential afatinib and osimertinib treatment resulted in better survival rates than treatment with afatinib followed by other chemotherapies.
Trigonal Prismatic Coordination of Discrete Rare Earth Ions, Enforced by the Polyoxotungstate [P4W27O99(H2O)]16–
Authors: Iftikhar Tuba , Izarova Natalya V. , van Leusen Jan , Kögerler Paul 
Published: July 2021

AbstractA family of solution‐stable polyanions [Na⊂{LnIII(H2O)}{WVIO(H2O)}PV4WVI26O98]12− (Ln=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu and Y) represent the first examples of polyoxometalates comprising a single lanthanide(III) or yttrium(III) ion in a rare trigonal prismatic O6 environment. Their synthesis exploits the reactivity of the organophosphonate‐functionalized precursor [P4W24O92(C6H5PVO)2]16− with heterometal ions and yields hydrated potassium or mixed lithium/potassium salts of composition KxLnyH12–x–y[Na⊂{Ln(H2O)}{WO(H2O)}P4W26O98]⋅nH2O⋅mLiCl (x=8.5–11; y=0–2; n=24–34; m=0–1.5). The Dy, Ho, Er and Yb derivatives are characterized by slow magnetization relaxation.