bluuebunny/crossref_metadata_2025_split huggingface dataset:
Shedding Light on the Role of Chemical Bond in Catalysis of Nitrogen Fixation
Authors: Cheng Ming , Xiao Chong , Xie Yi 
Published: September 2021

AbstractAmmonia (NH3) and nitrates are essential for human society because of their widespread utilization for producing medicines, fibers, fertilizers, etc. In recent years, the development on nitrogen fixation under mild reaction conditions has attracted much attention. However, the very low conversion efficiency and ambiguous catalytic mechanism remain the major hurdles for the research of nitrogen fixation. This review aims to clarify the role of chemical bond in catalytic nitrogen fixation by summarizing and analyzing the recent development of nitrogen fixation research. In detail, the atomic‐scale mechanism of nitrogen fixation reaction, the various methods to improve the nitrogen fixation performance, and the computational investigation of nitrogen fixation are discussed, all from a chemical bond perspective. It is hoped that this review could trigger more profound pondering and deeper exploration in the field of catalytic nitrogen fixation.
Entropy Landscaping of High‐Entropy Carbides
Authors: Hossain Mohammad Delower , Borman Trent , Oses Corey , Esters Marco , Toher Cormac , Feng Lun , Kumar Abinash , Fahrenholtz William G. , Curtarolo Stefano , Brenner Donald , LeBeau James M. , Maria Jon‐Paul 
Published: September 2021

AbstractThe entropy landscape of high‐entropy carbides can be used to understand and predict their structure, properties, and stability. Using first principles calculations, the individual and temperature‐dependent contributions of vibrational, electronic, and configurational entropies are analyzed, and compare them qualitatively to the enthalpies of mixing. As an experimental complement, high‐entropy carbide thin films are synthesized with high power impulse magnetron sputtering to assess structure and properties. All compositions can be stabilized in the single‐phase state despite finite positive, and in some cases substantial, enthalpies of mixing. Density functional theory calculations reveal that configurational entropy dominates the free energy landscape and compensates for the enthalpic penalty, whereas the vibrational and electronic entropies offer negligible contributions. The calculations predict that in many compositions, the single‐phase state becomes stable at extremely high temperatures (>3000 K). Consequently, rapid quenching rates are needed to preserve solubility at room temperature and facilitate physical characterization. Physical vapor deposition provides this experimental validation opportunity. The computation/experimental data set generated in this work identifies “valence electron concentration” as an effective descriptor to predict structural and thermodynamic properties of multicomponent carbides and educate new formulation selections.
Wearable Sensors for Remote Health Monitoring: Potential Applications for Early Diagnosis of Covid‐19
Authors: Mirjalali Sheyda , Peng Shuhua , Fang Zhijian , Wang Chun‐Hui , Wu Shuying 
Published: September 2021

AbstractWearable sensors are emerging as a new technology to detect physiological and biochemical markers for remote health monitoring. By measuring vital signs such as respiratory rate, body temperature, and blood oxygen level, wearable sensors offer tremendous potential for the noninvasive and early diagnosis of numerous diseases such as Covid‐19. Over the past decade, significant progress has been made to develop wearable sensors with high sensitivity, accuracy, flexibility, and stretchability, bringing to reality a new paradigm of remote health monitoring. In this review paper, the latest advances in wearable sensor systems that can measure vital signs at an accuracy level matching those of point‐of‐care tests are presented. In particular, the focus of this review is placed on wearable sensors for measuring respiratory behavior, body temperature, and blood oxygen level, which are identified as the critical signals for diagnosing and monitoring Covid‐19. Various designs based on different materials and working mechanisms are summarized. This review is concluded by identifying the remaining challenges and future opportunities for this emerging field.
Gate Tunable Coupling of Epsilon‐Near‐Zero and Plasmonic Modes
Authors: Ghindani Dipa , Rashed Alireza R. , Habib Mohsin , Caglayan Humeyra 
Published: September 2021

AbstractIn this work, an active tuning of the coupling strength in a strongly coupled system comprised of a thin epsilon‐near‐zero material and gold nanorods as plasmonic resonators is demonstrated. A novel gating scheme is developed where an ionic liquid is employed to bias the coupled system and tune the coupling in transmission mode. A significant tuning of the coupled resonance up to 30 nm is observed by changing the bias voltages from 0 to 4.5 V. This control mechanism on strong coupling opens exciting opportunities for various disruptive applications by offering advanced control and tunability on strongly coupled systems.
Angular‐Multiplexing Metasurface: Building Up Independent‐Encoded Amplitude/Phase Dictionary for Angular Illumination
Authors: Wan Shuai , Wan Chengwei , Dai Chenjie , Li Zhe , Tang Jiao , Zheng Guoxing , Li Zhongyang 
Published: September 2021

AbstractAs metasurfaces have shown great potential for light manipulation, the majority of optical source parameters have been extensively explored and progressively realized for new degrees of freedom in optical control and multiplexing, including wavelength, polarization, and forward/backward illumination, etc. However, the incident wave vector (k) direction, namely the illumination angle, as one of the critical parameters, has not been fully explored for optical multiplexing due to the lack of angular‐encoding freedom. Here, a general strategy is proposed to realize angular‐multiplexing metasurface based on building up an independent‐encoded amplitude/phase dictionary, in which one can retrieve any arbitrary combination of optical response with different angular illuminations. A series of angular‐multiplexing designs are theoretically and experimentally demonstrated, including angular‐multiplexed meta‐holographs, nanoprintings as well as a hybridized nanoprinting with holography. These studies’ numerical calculations and experiments confirm the new degree of freedom for arbitrary encoded amplitude and phase at different illumination angles. The findings establish a new platform for achieving a complexity of functions for angular resolved illumination, and expanding the manipulative capabilities for optical multiplexing.
Microbubble generation driven by the oscillation in a self‐excited fluidic oscillator
Authors: Liu Gang , Bie Haiyan , Hao Zongrui , Wang Yue , Ren Wanlong , Hua Zhili 
Published: September 2021

AbstractThe oscillation‐driven microbubble generation in a self‐excited fluidic oscillator is explored in this work. By investigating the behaviors of bubbles, it is noted that for relatively low liquid flow rate, bubbles move upward directly and breakup does not occur inside the chamber region. Interestingly, the existence of bubbles could destroy the structure of flow field and even affect the oscillation. Nevertheless, for relatively high liquid flow rate, the bubbles would not be able to change the flow field structure of liquid phase effectually. Meanwhile, binary, shear‐off‐induced and a kind of dynamic erosive breakup of the bubbles could occur for the effects of oscillations of liquid main jet. Abundant microbubbles could be produced mainly by the dynamic erosive breakup. The oscillation is only induced by the Coanda effect without any moving parts. Nevertheless, it is able to supply a robust oscillating turbulent field to enhance the breakup of bubbles dramatically.
Expanding the phenotype: Four new cases and hope for treatment in Bachmann‐Bupp syndrome
Authors: VanSickle Elizabeth A. , Michael Julianne , Bachmann André S. , Rajasekaran Surender , Prokop Jeremy W. , Kuzniecky Ruben , Hofstede Floris C. , Steindl Katharina , Rauch Anita , Lipson Mark H. , Bupp Caleb P. 
Published: September 2021

AbstractBachmann‐Bupp syndrome (BABS) is a rare syndrome caused by gain‐of‐function variants in the C‐terminus of ornithine decarboxylase (ODC coded by the ODC1 gene). BABS is characterized by developmental delay, macrocephaly, macrosomia, and an unusual pattern of non‐congenital alopecia. Recent diagnosis of four more BABS patients provides further characterization of the phenotype of this syndrome including late‐onset seizures in the oldest reported patient at 23 years of age, representing the first report for this phenotype in BABS. Neuroimaging abnormalities continue to be an inconsistent feature of the syndrome. This may be related to the yet unknown impact of ODC/polyamine dysregulation on the developing brain in this syndrome. Variants continue to cluster, providing support to a universal biochemical mechanism related to elevated ODC protein, enzyme activity, and abnormalities in polyamine levels. Recommendations for medical management can now be suggested as well as the potential for targeted molecular or metabolic testing when encountering this unique phenotype. The natural history of this syndrome will evolve with difluoromethylornithine (DFMO) therapy and raise new questions for further study and understanding.
PIEZO1‐gene gain‐of‐function mutations with lower limb lymphedema onset in an adult: Clinical, scintigraphic, and noncontrast magnetic resonance lymphography findings
Authors: Vignes Stéphane , Kaltenbach Sophie , Garçon Loïc , Arrivé Lionel , Asnafi Vahid , Guitton Corinne , Bouligand Jérôme , Delarue Audrey , Picard Véronique 
Published: September 2021

AbstractPrimary lymphedema, a rare disease, has a genetic cause in ~40% of patients. Recently, loss‐of‐function mutations in PIEZO1, which encodes the mechanotransducer protein PIEZO1, were described as causing primary lymphedema, when gain‐of‐function PIEZO1 mutations were attributed to dehydrated hereditary stomatocytosis type‐1 (DHS), a dominant red cell hemolytic disorder, with ~20% of patients having perinatal edema. Lymphedema was diagnosed in a 36‐year‐old man from a three‐generation DHS family, with a PIEZO1‐allele harboring 3 missense mutations in cis. Four affected family members had severe fetal and neonatal edema, most severe in the proband, whose generalized edema with prevailing ascites resolved after 8 months. Our patient's intermittent lower limb‐lymphedema episodes during hot periods appeared at puberty; they became persistent and bilateral at age 32. Clinical Stemmer's sign confirmed lymphedema. Lower leg lymphoscintigraphy showed substantial dermal backflow in both calves, predominantly on the right. Noncontrast magnetic resonance lymphography showed bilateral lower limb lymphedema, dilated dysplastic lymphatic iliac, and inguinal trunks. Exome‐sequencing analysis identified no additional pathogenic variation in primary lymphedema‐associated genes. This is the first description of well‐documented lymphedema in an adult with PIEZO1–DHS. The pathophysiology of PIEZO1‐associated primary lymphedema is poorly understood. Whether it infers overlapping phenotypes or different mechanisms of gain‐ and loss‐of‐function PIEZO1 mutations deserves further investigation.
Iodine‐Catalyzed Annulations of 2‐Amino Carbonyls for Diverse 1‐Azaxanthones, Quinolines, and Naphthyridines
Authors: Cai Hongyun , Datta Khanal Hari , Rok Lee Yong 
Published: September 2021

AbstractAn efficient and facile iodine‐catalyzed reaction of 2‐amino carbonyls with β‐enamino esters or β‐enaminones affords 1‐azaxanthones, quinolines, and naphthyridines in good to excellent yields. This novel catalytic [4+2] annulation reaction proceeds through a cascade I2‐activation, Michael addition, intramolecular aldol reaction, and aromatization.
New rat to mouse xenograft transplantation of endometrium as a model of human endometriosis
Authors: Abdolmaleki Amir , Jalili Cyrus , Mansouri Kamran , Bakhtiari Mitra 
Published: September 2021

AbstractBackgroundEndometriosis can lead to infertility. Since there is no definitive treatment for endometriosis, animal modelling seems necessary to examine the possible treatments. Mouse endometrium cannot be separated for endometriosis induction. In addition, transplantation of uterus into the abdominal viscera to induce endometriosis causes organ damage. In this study, we defined a new model of endometriosis leading to separability of endometrium and a safe anatomical region for transplantation.MethodsForty female mice were allocated to 5 groups: 1, sham; 2, allograft uterus transplantation of mice to anterior abdominal wall of mice; 3, allograft uterus transplantation of mice to mesentery of mice; 4, xenograft endometrial transplantation of rat to anterior abdominal wall of mice; 5, xenograft endometrial transplantation of rat to mesentery of mice. Adult female rats with a previous pregnancy experience were selected and placed in the vicinity of male rats for 2 weeks to induce estrogen secretion and increase endometrial thickness.ResultsIn the 4th group of animals, compared to sham, the peritoneal concentrations of VEGF‐A, TNF‐α, NO, MDA, and serum levels of CA‐125 and IL‐37 were increased and total body weight was decreased, while weight and size of endometrial lesions were increased significantly (P < .05). Genes expression of HOXA10 and HOXA11 were decreased significantly (P < .05) in groups 2 and 4 compared to sham.ConclusionsXenograft transplantation of endometrium from rat to anterior abdominal wall of mice can potentially mimic human endometriosis morphologically, histologically, and genetically.
Porengebundenes Wasser an der Schlüsselaminosäure Histidin‐37 in Influenza A M2
Authors: Movellan Kumar Tekwani , Dervişoğlu Rıza , Becker Stefan , Andreas Loren B. 
Published: September 2021

AbstractAtomare Details strukturierter Wassermoleküle sind unentbehrlich für das Verständnis der Thermodynamik wichtiger biologischer Prozesse wie des Protonenleitungs‐Mechanismus des M2‐Proteins. Trotz der Erwartung von strukturierten Wassermolekülen, basierend auf Kristallstrukturen von Influenza A M2, wurden nur zwei Wasserpopulationen mittels NMR in rekonstituierten Lipiddoppelschicht‐Proben beobachtet. Diese sind freie und Lipid‐assoziierte Wasserpopulationen, welche typischerweise in Membranproben beobachtet werden. Hier detektieren wir ein gebundenes Wassermolekül mit einer chemischen Verschiebung von 11 ppm, nahe der funktionellen Aminosäure Histidin‐37 in der M2‐Leitfähigkeitsdomäne, welche Aminosäuren 18 bis 60 umfasst. Durch die Kombination von 100‐kHz‐Magic‐Angle‐Spinning‐NMR, dynamischer Kernpolarisation und dichtefunktionaltheoretischer Berechnungen zeigen wir, dass das gebundene Wasser eine Wasserstoffbrücke zum δ1‐Stickstoff von Histidin‐37 bildet.
Energy Migration Control of Multimodal Emissions in an Er3+‐Doped Nanostructure for Information Encryption and Deep‐Learning Decoding
Authors: Song Yapai , Lu Mengyang , Mandl Gabrielle A. , Xie Yao , Sun Guotao , Chen Jiabo , Liu Xin , Capobianco John A. , Sun Lining 
Published: September 2021

AbstractModulating the emission wavelengths of materials has always been a primary focus of fluorescence technology. Nanocrystals (NCs) doped with lanthanide ions with rich energy levels can produce a variety of emissions at different excitation wavelengths. However, the control of multimodal emissions of these ions has remained a challenge. Herein, we present a new composition of Er3+‐based lanthanide NCs with color‐switchable output under irradiation with 980, 808, or 1535 nm light for information security. The variation of excitation wavelengths changes the intensity ratio of visible (Vis)/near‐infrared (NIR‐II) emissions. Taking advantage of the Vis/NIR‐II multimodal emissions of NCs and deep learning, we successfully demonstrated the storage and decoding of visible light information in pork tissue.
Thermoneutral N−H Bond Activation of Ammonia by a Geometrically Constrained Phosphine
Authors: Abbenseth Josh , Townrow Oliver P. E. , Goicoechea Jose M. 
Published: September 2021

AbstractA geometrically constrained phosphine bearing a tridentate NNS pincer ligand is reported. The effect of the geometric constraint on the electronic structure was probed by theoretical calculations and derivatization reactions. Reactions with N−H bonds result in formation of cooperative addition products. The thermochemistry of these transformations is strongly dependent on the substrate, with ammonia activation being thermoneutral. This represents the first example of a molecular compound that reversibly activates ammonia via N−H bond scission in solution upon mild heating.
Synthesis of tetranuclear complex of Pd(II) with thiosemicarbazone ligands derived from 2‐quinolone and its catalytic evaluation in Suzuki–Miyaura‐type coupling reactions and alkoxylation of chloroquinolines
Authors: Nandhini Sundar , Dharani Sivadasan , Elamathi Chennakrishnan , Dallemer Frederic , Prabhakaran Rathinasabapathi 
Published: September 2021

AbstractA tetranuclear palladium(II) complex [(Pd(H‐6MOQtsc‐Ph))4] was obtained from the reaction between 6‐methyl‐2‐oxo‐1,2‐dihydroquinoline‐3‐carboxaldehyde‐4(N)‐phenylthiosemicarbazone [H2‐6MOQtsc‐Ph] and K2[PdCl4]. The ligand and the Pd(II) complex were characterized by Fourier transform infrared spectroscopy (FT‐IR), UV–visible and 1H NMR spectroscopy. X‐ray diffraction studies confirmed the tetrameric nature of the complex with the coordination of ligand through quinolone carbonyl, azomethine nitrogen and thiolate sulfur atoms, and the fourth site is occupied by 2‐quinolone nitrogen atom of the adjacent ligand. The synthesized complex was tested as catalyst in Suzuki–Miyaura coupling reaction between various chloroquinoline derivatives with phenylboronic acid. The reactions afforded unexpected C‐alkoxylated (CO coupling) products instead of more expected C‐arylated (CC coupling) products in the respective alcoholic mediums. However, the reactions with traditional aryl halides probed with very good yield of the corresponding CC coupling products.
Tandem Synthesis of Tetrasubstituted NH Pyrroles from Simple Nitriles
Authors: Kim Hyeongsu , Xuan Zi , Hyun Kim Ju 
Published: September 2021

AbstractAn efficient tandem route to obtain tetrasubstituted NH pyrroles in a one‐pot manner has been developed, staring from simple nitriles, ethyl bromoacetates, and zinc. This reaction involves oxidative dimerization of the zinc bromide complex of β‐enaminoesters using cerium ammonium nitrate (CAN) as an oxidant, affording 2,3,4,5‐tetrasubstituted pyrroles in yields up to 91%.
Origin of the Aggregation‐Induced Phosphorescence of Platinum(II) Complexes: The Role of Metal–Metal Interactions on Emission Decay in the Crystalline State
Authors: Inoue Ryo , Naota Takeshi , Ehara Masahiro 
Published: September 2021

AbstractDiscerning the origins of the phosphorescent aggregation‐induced emission (AIE) from Pt(II) complexes is crucial for developing the broader range of photo‐functional materials. Over the past few decades, several mechanisms of phosphorescent AIE have been proposed, however, not have been directly elucidated. Herein, we describe phosphorescence and deactivation processes of four class of AIE active Pt(II) complexes in the crystalline state based on experimental and theoretical investigation. These complexes show metal‐to‐ligand and/or metal−metal‐to‐ligand charge transfer emission in crystalline state with different heat resistance against thermal emission quenching. The calculated energy profiles including the minimum energy crossing point between S0 and T1 states were consistent with the heat resistant properties, which provided the mechanism for AIE expression. Furthermore, we have clarified the role of metal‐metal interaction in AIE by comparing two computational models.
Managing and treating per‐ and polyfluoroalkyl substances (PFAS) in membrane concentrates
Authors: Tow Emily W. , Ersan Mahmut Selim , Kum Soyoon , Lee Tae , Speth Thomas F. , Owen Christine , Bellona Christopher , Nadagouda Mallikarjuna N. , Mikelonis Anne M. , Westerhoff Paul , Mysore Chandra , Frenkel Val S. , deSilva Viraj , Walker W. Shane , Safulko Andrew K. , Ladner David A. 
Published: September 2021

AbstractPer‐ and polyfluoroalkyl substances (PFAS), which are present in many waters, have detrimental impacts on human health and the environment. Reverse osmosis (RO) and nanofiltration (NF) have shown excellent PFAS separation performance in water treatment; however, these membrane systems do not destroy PFAS but produce concentrated residual streams that need to be managed. Complete destruction of PFAS in RO and NF concentrate streams is ideal, but long‐term sequestration strategies are also employed. Because no single technology is adequate for all situations, a range of processes are reviewed here that hold promise as components of treatment schemes for PFAS‐laden membrane system concentrates. Attention is also given to relevant concentration processes because it is beneficial to reduce concentrate volume prior to PFAS destruction or sequestration. Given the costs and challenges of managing PFAS in membrane concentrates, it is critical to evaluate both established and emerging technologies in selecting processes for immediate use and continued research.Article Impact StatementReaders will benefit from learning about established and emerging management approaches for per‐ and polyfluoroalkyl substances and the peculiarities of their application to reverse osmosis and nanofiltration concentrates.
Pre‐ and post‐flushing of three schools in Arizona due to COVID‐19 shutdown
Authors: Richard Rain , Boyer Treavor H. 
Published: September 2021

AbstractA one‐day water sampling and flushing study was conducted for three schools in Maricopa County that experienced prolonged building inactivity due to the COVID‐19 pandemic: an elementary school, middle school, and high school. Grab samples were taken at hand washing sinks, water fountains, and hose bibbs before and after flushing. Samples were analyzed for free chlorine, UVA254, copper, lead, total trihalomethanes, pH, conductivity, temperature, and Legionella species. All three schools experienced an increase in free chlorine post‐flush. Copper concentrations were higher for first draw samples than post‐flush samples for all schools. Conductivity, temperature, and pH did not see a major change after flushing. UVA254 values decreased after flushing. Bromoform species saw a 20% increase after flushing at the elementary school. Legionella spp. did not decrease post‐flush at the elementary school. Overall, flushing changed the water quality at the schools. However, equipment flushing may be necessary to fully remediate Legionella spp.Article Impact StatementProlonged closure of buildings causes water quality issues such as lack of disinfectant and Legionella. Flushing can restore water quality.