bluuebunny/crossref_metadata_2025 huggingface dataset:
An Expedient Method for the Umpolung Coupling of Enols with Heteronucleophiles**
Authors: García‐Vázquez Víctor , Carretero Cerdán Alba , Sanz‐Marco Amparo , Gómez‐Bengoa Enrique , Martín‐Matute Belén
Published: May 2022

In this paper, we present an unprecedented and general umpolung protocol that allows the functionalization of silyl enol ethers and of 1,3‐dicarbonyl compounds with a large range of heteroatom nucleophiles, including carboxylic acids, alcohols, primary and secondary amines, azide, thiols, and also anionic carbamates derived from CO2. The scope of the reaction also extends to carbon‐based nucleophiles. The reaction relies on the use of 1‐bromo‐3,3‐dimethyl‐1,3‐dihydro‐1λ3[d][1,2]iodaoxole, which provides a key α‐brominated carbonyl intermediate. The reaction mechanism has been studied experimentally and by DFT, and we propose formation of an unusual enolonium intermediate with a halogen‐bonded bromide.
Biomimetic Synthesis of Nor‐Cedrene and Nor‐Isozizaene Sesquiterpenoids and Exploration of Their Olfactive Properties
Authors: Georgiev Tony , Armanino Nicolas
Published: May 2022

We report the preparation of nor‐bisabolyl epoxide13and its use as a common biomimetic intermediate for the synthesis of nor‐sesquiterpenoids. Through a cationic cyclization cascade pathway, we prepared nor‐isozizaenol25, ultimately constituting an eight‐step access to this complex sesquiterpenoid from inexpensive and abundant starting materials. Using a radical cyclization cascade pathway, we prepared nor‐cedryl alcohol26from the same intermediate. Derivatization of these two products led to the discovery of two potent woody odorants of interest in perfumery.
Reactive Oxygen Species (ROS) Activated Liposomal Cell Delivery using a Boronate‐Caged Guanidine Lipid
Authors: Lou Jinchao , Qualls Megan L. , Hudson Macy M. , McBee Dillon P. , Baccile Joshua A. , Best Michael D.
Published: May 2022

We report boronate‐caged guanidine‐lipid 1 that activates liposomes for cellular delivery only upon uncaging of this compound by reactive oxygen species (ROS) to produce cationic lipid products. These liposomes are designed to mimic the exceptional cell delivery properties of cell‐penetrating peptides (CPPs), while the inclusion of the boronate cage is designed to enhance selectivity such that cell entry will only be activated in the presence of ROS. Boronate uncaging by hydrogen peroxide was verified by mass spectrometry and zeta potential (ZP) measurements. A microplate‐based fluorescence assay was developed to study the ROS‐mediated vesicle interactions between 1‐liposomes and anionic membranes, which were further elucidated via dynamic light scattering (DLS) analysis. Cellular delivery studies utilizing fluorescence microscopy demonstrated significant enhancements in cellular delivery only when 1‐liposomes were incubated with hydrogen peroxide. Our results showcase that lipid 1 exhibits strong potential as an ROS‐responsive liposomal platform for targeted drug delivery applications.
Design Concepts of Transition Metal Dichalcogenides for High‐Performance Aqueous Zn‐Ion Storage
Authors: Li Shengwei , Liu Yongchang , Tan Yan , Li Ping , Qu Xuanhui
Published: May 2022

Aqueous Zn‐ion batteries (AZIBs) are considered as promising large‐scale energy storage devices due to their high safety and low cost. Transition metal dichalcogenides (TMDs) as the potential aqueous Zn‐storage cathode materials are under the research spotlight because of their facile 2D ion‐transport channels and weak electrostatic interactions with Zn2+. In this concept article, we summarize the intrinsic structural features and aqueous Zn‐storage mechanisms of the TMDs‐based electrodes. More significantly, the latest design concepts of TMDs materials for high‐performance AZIBs are discussed in detail from three aspects of interlayer expansion engineering, phase transition engineering, and structure defects engineering. Finally, the current challenges facing TMDs cathodes and possible remedies are outlined for future developments towards efficient, rapid, and stable aqueous Zn‐ion storage.
Alkylation of Nitroarenes via Vicarious Nucleophilic Substitution – Experimental and DFT Mechanistic Studies
Authors: Antoniak Damian , Pałuba Bartosz , Basak Tymoteusz , Błaziak Kacper , Barbasiewicz Michał
Published: May 2022

Alkylation of nitroarenes via Vicarious Nucleophilic Substitution (VNS) was tested experimentally and modelled with DFT calculations. Mechanistic studies reveal intrinsic differences between reactions of archetypal carbanion precursor PhSO2CH2Cl, and alkyl phenyl sulfones, in which benzenesulfinate acts as a leaving group. Accordingly, for the latter precursors steric hindrance develops at the β‐elimination step, that raises energy barrier and results in the formation of byproducts.
Autotuning of Vibrational Strong Coupling for Site‐Selective Reactions
Authors: Hirai Kenji , Ishikawa Hiroto , Takahashi Yasufumi , Hutchison James A. , Uji‐i Hiroshi
Published: May 2022

Site‐selective chemistry opens new paths for the synthesis of technologically important molecules. When a reactant is placed inside a Fabry–Perot (FP) cavity, energy exchange between molecular vibrations and resonant cavity photons results in vibrational strong coupling (VSC). VSC has recently been implicated in modified chemical reactivity at specific reactive sites. However, as a reaction proceeds inside an FP cavity, the refractive index of the reaction solution changes, detuning the cavity mode away from the vibrational mode and weakening the VSC effect. Here we overcome this issue, developing actuatable FP cavities to allow automated tuning of cavity mode energy to maintain maximized VSC during a reaction. As an example, the site‐selective reaction of the aldehyde over the ketone in 4‐acetylbenzaldehyde is achieved by automated cavity tuning to maintain optimal VSC of the ketone carbonyl stretch during the reaction. A nearly 50 % improvement in site‐selective reactivity is observed compared to an FP cavity with static mirrors, demonstrating the utility of actuatable FP cavities as microreactors for organic chemistry.
Redox‐Switchable Complexes Based on Nanographene‐NHCs
Authors: Ruiz‐Zambrana César , Dubey Rajeev K. , Poyatos Macarena , Mateo‐Alonso Aurelio , Peris Eduardo
Published: May 2022

A series of rhodium and iridium complexes with a N‐heterocyclic carbene (NHC) ligand decorated with a perylene‐diimide‐pyrene moiety are described. Electrochemical studies reveal that the complexes can undergo two successive one‐electron reduction events, associated to the reduction of the PDI moiety attached to the NHC ligand. The reduction of the ligand produces a significant increase on its electron‐donating character, as observed from the infrared spectroelectrochemical studies. The rhodium complex was tested in the [3+2] cycloaddition of diphenylcyclopropenone and methylphenylacetylene, where it displayed a redox‐switchable behavior. The neutral complex showed moderate activity, which was suppressed when the catalyst was reduced.
Six‐Step Continuous Flow Synthesis of Diclofenac Sodium via Cascade Etherification/Smiles Rearrangement Strategy: Tackling the Issues of Batch Processing
Authors: Wang Lulu , Liu Minjie , Jiang Meifen , Wan Li , Li Weijian , Cheng Dang , Chen Fener
Published: May 2022

Diclofenac sodium is a widely used nonsteroidal anti‐inflammatory drug (NSAID) as over‐the‐counter (OTC) medication for the treatment of inflammatory diseases. Herein, the development of an intensified six‐step continuous flow synthesis of diclofenac sodium from commercially available aniline and chloroacetic acid is described. A challenging and unprecedented etherification/Smiles rearrangement cascade of 2‐chloro‐N‐phenylacetamide and 2,6‐dichlorophenol into hydroxyacetyldiphenylamine operated with the precise control of reaction conditions in continuous flow was realized as the key step in this multistep synthetic chemistry. The undesired amide hydrolysis in Smiles rearrangement was addressed and the extra installation ofN‐chloroacetyl group in current industrial batch mode was avoided. Diclofenac sodium was obtained in 63 % isolated yield with an average yield of above 90 % for each step in a total residence time of 205 min.
Simulation‐Driven Design of an Additively Manufactured Reactor for Exothermic Liquid‐Liquid Reactions
Authors: Jastram Alexander , Schaack Senada , Kiener Christoph
Published: May 2022

Additive manufacturing opens new possibilities in the design of customized process units, creating new synergies with computer aided engineering methods. This work showcases a design process of an additively manufactured reactor for an exothermic liquid‐liquid reaction using a simulation‐driven design approach using up‐scale office‐standard computational resources. The ability to evaluate design changes quickly and cost‐effectively allows the engineering team to move from the requirements definition phase to a working reactor concept and printed prototype in less than three months.
Mucoepidermoid carcinoma: Analysis of 76 cytologic cases and correlation with histologic grade
Authors: Wakely Paul E.
Published: May 2022

Background

Mucoepidermoid carcinoma (MEC) is the most common salivary gland (SG) malignancy. In this study, the author undertook analysis of a large collection of MEC cytologic cases.

Materials and Methods

Cytopathology files were searched for MEC cases with histopathologic confirmation. Fine‐needle aspiration (FNA) smears used standard technique.

Results

Seventy‐six cases (63 patients [M:F = 1:1; age range, 23–87 years; mean age, 58 years]) met inclusion criteria. Aspirates were primary (54 [71%]), metastatic (18 [24%]), and locally recurrent (4 [5%]). FNA sites included parotid gland (49 [64%]), regional lymph nodes (11 [14%]), submandibular gland (5 [7%]), inner canthus of eye (2 [3%]), and lung (2 [3%]); and single specimens from palate, jaw, shoulder, paranasal sinus, floor of mouth, ear canal, and effusion. Cytologic diagnoses included MEC (30 cases [39%]), suspicious for MEC (16 [21%]), non‐MEC carcinoma (9 [12%]), suspicious for malignancy (SM) (2 [3%], malignant (M) (1 [1%]), SG and/or suspicious SG neoplasm (7 [8%]), atypical (3 [5%]), nonneoplastic (5 [6%]), nondiagnostic (2 [3%]), and benign SG neoplasm (1 [1%]). A total of 26% of low‐grade (LG) cases were diagnosed as malignant in contrast to 87% malignant in high‐grade (HG) cases. Cytomorphology depended on tumor grade. LG MEC contained intra‐ and/or extra‐cellular mucin and more uniform cell and/or nuclear morphology, whereas cytologic atypia, anisonucleosis, and keratotic cells were more typical of HG tumors.

Conclusion

A malignant (M) or suspicious for malignancy (SM) cytologic interpretation was made in 76% of mucoepidermoid carcinoma (MEC) cases. In contrast to high‐grade MEC (97% identified as M/SM), only 59% of low‐grade (LG) MEC cases were interpreted as such, illustrating the continued diagnostic challenge posed by LG MEC using fine‐needle aspiration biopsy.
Synthesis and Characterization of Pt‐Ag Icosahedral Nanocages with Enhanced Catalytic Activity toward Oxygen Reduction
Authors: Wang Wenxia , Shi Yifeng , Chen Zitao , Zhao Ming , Cao Zhenming , Lyu Zhiheng , Chen Ruhui , Xiao Kaijun , Chi Miaofang , Xia Younan
Published: May 2022

There is an urgent need to develop cost‐effective electrocatalysts based on Pt for a broad spectrum of applications, including those vital to the operation of fuel cells. Hollowing out the interior of Pt nanocrystals offers a simple and viable strategy for maximizing the utilization efficiency of this precious metal while enhancing the electrocatalytic performance. Herein, we report the synthesis and electrocatalytic evaluation of Pt−Ag icosahedral nanocages with an average wall thickness of 1.6 nm. The Pt atoms are coated on the surface of Ag icosahedral seeds, leading to the formation of Ag@PtnL core‐shell icosahedral nanocrystals with tunable shell thicknesses. The core‐shell nanocrystals are then converted to icosahedral nanocages by selectively etching away the Ag in the core. The as‐obtained nanocages with a composition of Pt4.5Ag exhibit an almost 3‐fold enhancement in specific activity toward oxygen reduction relative to the commercial Pt/C in acid media.
Economics of Soil Health: Farmer Experiences Across Systems
Authors: Flanders Archie
Published: May 2022

The purpose of this article to provide detailed economic evidence of how soil health management practices can be profitable across cropping systems and geographies of the United States. We do this by providing more details of six farms that come from four larger studies developed and implemented at the Soil Health Institute to evaluate economic benefits of farmers adopting soil health management systems. The Assessing Soil Health Series is part of a larger Soil Science Society of America webinar series produced in partnership with The Soil Health Institute and sponsored by The Walton Family Foundation. Earn 0.5 CEUs in Soil & Water Management by reading the article and taking the quiz at https://web.sciencesocieties.org/Learning‐Center/Courses.
Associations of maternal gestational diabetes mellitus with alterations in cardiovascular system in early childhood
Authors: Li Zhuoyan , Wu Yujian , Du Bowen , Yu Xiaodan , Wang Hualing , Niu Yiwei , Wang Jian , Chen Sun , Sun Kun
Published: May 2022

Aims

The association of maternal gestational diabetes mellitus (GDM) with childhood cardiovascular alterations is not well established. This study aims to test the hypothesis that prenatal exposure to GDM is associated with vascular and cardiac alterations in early childhood.

Methods

In a population‐based prospective cohort among 1094 mothers and their offspring, GDM was diagnosed according to the International Association of Diabetes and Pregnancy Study Groups criteria. Childhood blood pressure (BP) measurement, echocardiography and vascular ultrasound were performed using standardised methods at 4 years old. The associations between maternal GDM and childhood cardiovascular outcomes were modelled using linear regression and binary logistic regression. Mediation analysis was conducted to test the potential mediators.

Results

Maternal GDM was associated with higher systolic BP (SBP; β, 1.20; [0.11, 2.28]), lower left ventricular end‐diastolic diameter (LVEDD; β, −0.36; [−0.71, −0.01]), lower end‐diastolic volume (EDV; β, −1.42; [−2.71, −0.13]) and increased risk of high blood pressure (HBP, OR = 1.522; 95% CI, 1.023 to 2.264) in offspring at the age of 4 years. After stratification by sex, the association remained strong only in male offspring (SBP: β, 1.94; [0.37, 3.51]; LVEDD: β, −0.60; [−1.09, −0.12]; EDV: β, −2.09; [−3.86, −0.31]; HBP: OR = 1.797; 95% CI, 1.063 to 3.037) and was independent of maternal and child characteristics. However, carotid intima‐media thickness (cIMT) was not associated with maternal GDM. Mediation analysis showed that the effects on childhood cardiovascular alterations were attributable mostly to the direct effects of maternal GDM.

Conclusions

Our results provide evidence that maternal GDM is associated with offspring cardiovascular adaptations at preschool age. Further studies are needed to replicate our results and the long‐term effect of these adaptations on later cardiovascular risks needs further investigation.
Integrated animal movement and spatial capture–recapture models: Simulation, implementation, and inference
Authors: Gardner Beth , McClintock Brett T. , Converse Sarah J. , Hostetter Nathan J.
Published: May 2022

Over the last decade, spatial capture–recapture (SCR) models have become widespread for estimating demographic parameters in ecological studies. However, the underlying assumptions about animal movement and space use are often not realistic. This is a missed opportunity because interesting ecological questions related to animal space use, habitat selection, and behavior cannot be addressed with most SCR models, despite the fact that the data collected in SCR studies — individual animals observed at specific locations and times — can provide a rich source of information about these processes and how they relate to demographic rates. We developed SCR models that integrated more complex movement processes that are typically inferred from telemetry data, including a simple random walk, correlated random walk (i.e., short‐term directional persistence), and habitat‐driven Langevin diffusion. We demonstrated how to formulate, simulate from, and fit these models with standard SCR data using data‐augmented Bayesian analysis methods. We evaluated their performance through a simulation study, in which we varied the detection, movement, and resource selection parameters. We also examined different numbers of sampling occasions and assessed performance gains when including auxiliary location data collected from telemetered individuals. Across all scenarios, the integrated SCR movement models performed well in terms of abundance, detection, and movement parameter estimation. We found little difference in bias for the simple random walk model when reducing the number of sampling occasions fromT= 25 toT= 15. We found some bias in movement parameter estimates under several of the correlated random walk scenarios, but incorporating auxiliary location data improved parameter estimates and significantly improved mixing during model fitting. The Langevin movement model was able to recover resource selection parameters from standard SCR data, which is particularly appealing because it explicitly links the individual‐level movement process with habitat selection and population density. We focused on closed population models, but the movement models developed here can be extended to open SCR models. The movement process models could also be easily extended to accommodate additional “building blocks” of random walks, such as central tendency (e.g., territoriality) or multiple movement behavior states, thereby providing a flexible and coherent framework for linking animal movement behavior to population dynamics, density, and distribution.
Better outcome at lower costs after implementing a CRT‐care pathway: comprehensive evaluation of real‐world data
Authors: van Stipdonk Antonius M.W. , Schretlen Stijn , Dohmen Wim , Knackstedt Christian , Beckers‐Wesche Fabienne , Debie Luuk , Brunner‐La Rocca Hans‐Peter , Vernooy Kevin
Published: May 2022

Aims

Cardiac resynchronization therapy (CRT) requires intensive, complex, and multidisciplinary care for heart failure (HF) patients. Due to limitations in time, resources, and coordination of care, in current practice, this is often incomplete. We evaluated the effect of the introduction of a CRT‐care pathway (CRT‐CPW) on clinical outcome and costs.

Methods and results

The CRT‐CPW focused on structuring CRT patient selection, implantation, and follow‐up management. To facilitate and guarantee quality, checklists were introduced. The CRT‐CPW was implemented in the Maastricht University Medical Centre in 2014. Physician‐led usual care was restructured to a nurse‐led care pathway. A retrospective comparison of data from CRT patients receiving usual care (2012–2014, 222 patients) and patients receiving care according to CRT‐CPW (2015–2018, 241 patients) was performed. The primary outcome was the composite of all‐cause mortality and HF hospitalization. Hospital‐related costs of cardiovascular care after CRT implantation were analysed to address cost‐effectiveness of the CRT‐CPW. Demographics were comparable in the usual care and CRT‐CPW groups. Kaplan–Meier estimates of the occurrence of the primary endpoint showed a significant improvement in the CRT‐CPW group (25.7% vs. 34.7%, hazard ratio 0.56; confidence interval 0.40–0.78; P < 0.005), at 36 months of follow‐up. The total costs for cardiology‐related hospitalizations were significantly reduced in the CRT‐CPW group [€17 698 (14 192–21 195) vs. 19 933 (16 980–22 991), P < 0.001]. Bootstrap cost‐effectiveness analyses showed that implementation of CRT‐CPW would be an economically dominant strategy in 90.7% of bootstrap samples.

Conclusions

The introduction of a novel multidisciplinary, nurse‐led care pathway for CRT patients resulted in significant reduction of the combination of all‐cause mortality and HF hospitalizations, at reduced cardiovascular‐related hospital costs.
CuCl‐Catalyzed Conversion of Aryl Boronic Acids and Carbon Dioxide to Carboxylate Esters
Authors: Yang Mi‐Li , Li Yu‐Qin , Li He , Jiang Li , Wang Zheng , Jin Lu , Wang Huan‐huan , Zhou Rong
Published: May 2022

The CuCl‐catalyzed reaction of aryl boronic acid with carbon dioxide to form carboxylate ester after treatment with CH3I has been developed. The procedure featured mild conditions and good functional group tolerances. A diverse range of aryl boronic acids were effectively converted into carboxylate esters. Even those bearing sensitive groups such as carbonyl, ester, and amide could produce the desired products in good yields.
An Ultrasensitive DNA Sensor for Hg2+ Assay Based on Electrodeposited Au/Carbon Nanofibers‐chitosan and Reduced Graphene Oxide
Authors: Lv Zeping , Zhang Mingli , Jin Huali , Wei Min
Published: May 2022

An ultrasensitive electrochemical DNA sensor was designed for Hg2+ assay using cooperative signal amplification effect of electrodeposited Au/carbon nanofibers‐chitosan (DpAu/CNFs‐CS) and reduced graphene oxide (RGO). CNFs‐CS was prepared to modify gold electrode (AuE). Then, Au was electrodeposited on CNFs‐CS/AuE to form DpAu/CNFs‐CS/AuE for the first signal amplification. With TH as signal probe and ssDNA as recognition component, RGO/ssDNA and RGO/TH interaction were used for the second signal amplification. The prepared sensor had wider linear range of 0.0001–460 nM and lower detection limit of 5.7×10−5 nM, high selectivity, and performed well in Hg2+ assay of tap water.
Interaction of cytochrome P450s with environmental risk factors increases their expression and risk to head and neck cancer
Authors: Katiyar Tridiv , Yadav Vinay , Maurya Shailendra S. , Hasan Feza , Singh Arvind P. , Yadav Sanjay , Singh Sudhir , Hadi Rahat , Bhatt Madan Lal B. , Parmar Devendra
Published: May 2022

To investigate the role of interaction of tobacco metabolizing polymorphic cytochrome P450s (CYPs) and glutathione S‐transferase M1 (GSTM1) with environmental risk factors in modifying the susceptibility to head and neck squamous cell carcinoma (HNSCC), a case–control study with 1250 proven cases of HNSCC and equal number of healthy controls was planned. A small but significant increase in the risk to HNSCC (1–2 fold) in the cases with variant genotypes of CYPs (1A1 or 1B1 or 2E1) increased several folds (up to 13 fold) in regular tobacco or alcohol users. This several fold increase in risk could be due to more than multiplicative interaction observed between the risk genotypes of CYPs and tobacco or alcohol. A synergistic effect was also observed between tobacco as well as alcohol users among cases with risk genotypes of CYPs and GSTM1 that resulted in a further increase in risk (up to 29 fold) to HNSCC. Interestingly, the increase in the risk in tobacco users among cases with variant genotypes of CYPs or a combination of CYPs & GSTM1 (−) was associated with a higher mRNA expression of CYPs when compared to nontobacco users in controls with wild type of genotypes of CYPs & GSTM1. The data suggest that the interaction of genetic and environmental risk factors leads to increased expression of CYPs which may increase the levels of tobacco‐derived carcinogens thereby modifying the risk to HNSCC.
Covariance structure assessment in multi‐level models for the analysis of forests rainfall interception data using repeated measures
Authors: Velasco‐Bautista Efrain , Romero‐Sanchez Martin Enrique , Flores‐Ayala Eulogio
Published: May 2022

Repeated measures refer to multiple observations obtained in the same sampling plot or experimental unit. Such observations can be taken in a particular period and the same local space in many cases. In either case, repeated measures lead to correlated data. Statistical analysis using correlated data without an appropriate covariance structure would lead to Type I or Type II errors. This study used rainfall interception data from a coniferous forest in Mexico, May to September 2010, to develop a multi‐level linear model by assessing different covariance structures. Our main objectives were to evaluate the implications of these covariance structures in tests of fixed effects over categories of basal area and estimate differences between means and standard errors of each test. Based on the numerical inspection of the estimated correlations, their graphic representation, values of the statistics of fit (AICC and BIC) and considering that it is desirable to model a covariance structure in a parsimonious way, we concluded that the best selection for the structure of covariance was “heterogeneous Toeplitz.” Therefore, ‐values of fixed effects and the estimates of differences between means and standard errors of each test based on the “heterogeneous Toeplitz” covariance structure were considered the most appropriate among the analyzed covariance models.
Within‐event spatial correlation of peak ground acceleration and spectral pseudo‐acceleration ordinates in the Chilean subduction zone
Authors: Aldea Sofía , Heresi Pablo , Pastén César
Published: May 2022

A regional seismic risk assessment requires the estimation of ground‐motion intensities at multiple locations for a given event simultaneously. In this context, the spatial correlation of ground‐motion residuals plays an important role in characterizing the probability distribution of the field of shaking intensities. Over the last 20 years, the spatial correlation of ground‐motions has been widely studied and different models have been developed. In general, these models vary from each other depending on the ground‐motion database used to generate them, on the adopted intensity measure, on the selected ground‐motion model, and on the estimation methods, among others. This paper proposes a spatial correlation model for within‐event residuals of peak ground acceleration and spectral pseudo‐acceleration ordinates in the Chilean subduction zone. Although the database considered for this study has only a few well‐recorded earthquakes, it contains a large number of station pairs sharing several common events. Therefore, we compute non‐stationary correlations between station pairs and then fit a stationary spatial correlation model. Results of this paper are compared with previous models, concluding that, in general, subduction models show higher spatial correlations than those for active shallow crust events for long‐period spectral ordinates. Moreover, no evidence was found for a systematic effect of earthquake magnitude or site conditions on spatial correlation. Finally, the proposed model is compared with a model obtained assuming stationarity in spatial correlations, showing more reliable estimates when using the proposed model.
Real‐time hybrid simulation with multi‐fidelity Co‐Kriging for global response prediction under structural uncertainties
Authors: Chen Cheng , Yang Yanlin , Hou Hetao , Peng Changle , Xu Weijie
Published: May 2022

Real‐time hybrid simulation (RTHS) provides an effective and efficient experimental technique to enable large‐ or full‐scale experiments to account for rate‐dependent behavior in size limited laboratories. Traditional practice of RTHS assumes deterministic substructure properties therefore could not account for structural uncertainties in global response prediction. This study explores the use of Co‐Kriging metamodeling for global response prediction under the presence of structural uncertainties. RTHS in laboratory is used as high‐fidelity (HF) modeling while computational simulation of the prototype structure under investigation is used as low‐fidelity (LF) modeling. Multifidelity modeling is integrated through Co‐Kriging to render accurate response prediction over the entire sample space of structural uncertainties. An entropy‐based adaptive strategy is used to sequentially determine the sampling points for HF RTHS and LF simulation. The proposed multifidelity Co‐Kriging approach is experimentally evaluated through RTHS of a single‐degree‐of‐freedom structure with a self‐centering viscous damper. The Co‐Kriging predicted maximum structural responses are further compared with validation tests. It is demonstrated that the Co‐Kriging can effectively reduce the number of RTHS tests in laboratory and significantly improve the metamodel accuracy for global prediction of structural response under uncertainties. The presented study presents an innovative way to further expand the capacity of RTHS for uncertainty quantification toward seismic hazard mitigation.
Techno‐economic feasibility of hydrogen based electric vehicle charging station: A case study
Authors: Syed Mohammed Arsalan , Anuj  , Lodhi Aditya Shyam , Murtaza Qasim
Published: May 2022

Delhi has been experiencing a dramatic surge in pollution levels, especially in the past decade. Renewable energy sources emit negligible carbon pollutants compared to conventional energy sources. However, they are fundamentally intermittent, necessitating a robust storage system. In recent times, hybrid systems have proven to be breakthrough solutions for mitigating electrical energy shortages while also enhancing overall system dependability. This study focuses on hydrogen energy storage which can help overcome variable output power issues for an electric vehicle charging station in Karampura, Delhi. The framework is proposed for three vehicles charging simultaneously, all the while at the charging station, with normal energy utilization of 2100 kWh/day. The most optimum system is found by simulating results from three different combinations (namely photovoltaic [PV]‐Hydrogen, Wind‐Hydrogen, and PV‐Wind‐Hydrogen) using HOMER software. The Levelized cost for the Hybrid combination is most viable, whereas the Wind system costs 7.19% more and the PV combination costs 12.12% higher. In a similar manner, the net present cost (NPC) of a solar PV system and a wind turbine system is $1.80 million and $1.63 million, respectively, whereas the NPC of a hybrid system is $1.52 million. The cost of operating a PV solar system is $79 767, a wind turbine system is $46 078, and a hybrid system is $35 926. These findings suggest that a hydrogen‐based hybrid renewable energy system is an economically feasible combination.
Numerical investigation of turbulent flow across a SiC ceramic foam
Authors: Faizan Muhammad , Almerbati Abdulrahman Salman , Yilbas Bekir Sami
Published: May 2022

A porous volumetric absorber in the solar thermal system is a promising utility for energy harvesting applications. The hydrodynamic behavior and thermal performance of porous structures in the absorber remain critical for efficient operation. Hence, in the present study, the assessment of SiC foam in a volumetric absorber is carried out for a concentrated solar energy harvesting system. In the numerical study, a 3D model of actual SiC foam is incorporated and the discrete ordinates radiation model, which is fully coupled with conduction and convection heat transfer, is adopted. A three‐dimensional computed tomography scan (CT‐scan) of porous SiC foam is imported for Computational Fluid Dynamics (CFD) modeling. The porous SiC absorber characteristics are examined for two working fluids including air and water. The overall thermal performance of the solar harvesting system is evaluated through the normalized Nusselt number and thermal efficiencies based on outlet and maximum temperatures. It is observed that utilizing porous SiC foam considerably improves the thermal performance of the solar harvesting system. A significant improvement is observed in the Nusselt number while demonstrating the convection is the apparent heating mode in the porous system, provided that the pressure loss of the channel with SiC foam is not substantially high.
Mechanisms for self‐templating design of micro/nanostructures toward efficient energy storage
Authors: Hui Zengyu , An Jianing , Zhou Jinyuan , Huang Wei , Sun Gengzhi
Published: May 2022

The ever‐growing demand in modern power systems calls for the innovation in electrochemical energy storage devices so as to achieve both supercapacitor‐like high power density and battery‐like high energy density. Rational design of the micro/nanostructures of energy storage materials offers a pathway to finely tailor their electrochemical properties thereby enabling significant improvements in device performances and enormous strategies have been developed for synthesizing hierarchically structured active materials. Among all strategies, the direct conversion of precursor templates into target micro/nanostructures through physical and/or chemical processes is facile, controllable, and scalable. Yet the mechanistic understanding of the self‐templating method is lacking and the synthetic versatility for constructing complex architectures is inadequately demonstrated. This review starts with the introduction of five main self‐templating synthetic mechanisms and the corresponding constructed hierarchical micro/nanostructures. Subsequently, the structural merits provided by the well‐defined architectures for energy storage are elaborately discussed. At last, a summary of current challenges and future development of the self‐templating method for synthesizing high‐performance electrode materials is also presented.
Typical, atypical and cryptic t(15;17)(q24;q21) (PML::RARA) observed in acute promyelocytic leukemia: A retrospective review of 831 patients with concurrent chromosome and PML::RARA dual‐color dual‐fusion FISH studies
Authors: Gagnon Marie‐France , Berg Holly E. , Meyer Reid G. , Sukov William R. , Van Dyke Daniel L. , Jenkins Robert B. , Greipp Patricia T. , Thorland Erik C. , Hoppman Nicole L. , Xu Xinjie , Baughn Linda B. , Reichard Kaaren K. , Ketterling Rhett P. , Peterson Jess F.
Published: May 2022

The diagnosis of acute promyelocytic leukemia (APL) relies on the identification of PML::RARA fusion. While the majority of APL cases harbor a typical t(15;17)(q24;q21), atypical genetic mechanisms leading to the oncogenic PML::RARA fusion have been reported yet their frequency and scope remain poorly characterized. We assessed the genetic findings of 831 cases with APL investigated with concurrent chromosome banding analysis and dual‐color dual‐fusion fluorescence in situ hybridization (D‐FISH) analysis at our institution over an 18.5‐year timeframe. Seven hundred twenty‐three (87%) cases had a typical balanced t(15;17) with both testing modalities. Atypical karyotypic results including complex translocations, unbalanced rearrangements and insertional events occurred in 50 (6%) cases, while 6 (0.7%) cases were cryptic by conventional chromosome studies despite PML::RARA fusion by D‐FISH evaluation. Atypical FISH patterns were observed in 48 (6%) cases despite apparently balanced t(15;17) on chromosome banding analysis. Two hundred fifty (30%) cases displayed additional chromosome abnormalities of which trisomy/tetrasomy 8 (37%), del(7q)/add(7q) (12%), and del(9q) (7%) were most frequent. Complex and very complex karyotypes were observed in 81 (10%) and 34 (4%) cases, respectively. In addition, 4 (0.5%) cases presented as an apparently doubled, near‐tetraploid stemline clone. This report provides the largest appraisal of cytogenetic findings in APL with conventional chromosome and PML::RARA D‐FISH analysis. By characterizing the frequency and breadth of typical and atypical results through the lens of these cytogenetic testing modalities, this study serves as a pragmatic source of information for those involved in the investigation of APL in both the clinical and research laboratory settings.
Impact of increased outer wall rotation on convection in a vertical annulus with a stationary heated inner cylinder
Authors: Sidharth K. Pillai , Rajkumar Mattacaud R. , Chithrakumar V. K. , Asirvatham Godson L. , Benim Ali Cemal , Wogwises Somchai
Published: May 2022

The interplay of centrifugal and buoyant forces on convective heat transfer in a vertical annulus formed by rotating adiabatic outer cylinder and stationary heated inner cylinder has been experimentally and numerically investigated. Experiments were performed for rotational speeds corresponding to the rotation parameter ζ in the range of 527 ≤ ζ ≤ 2860, maintaining the heat flux of the heated stationary inner cylinder as 80 W/m2, for radius ratio (η) and aspect ratio of the vertical annulus being 0.614 and 0.052, respectively. The problem was investigated numerically using the commercial computational fluid dynamics package, ANSYS CFX. The numerical methodology has been validated by comparing the numerically predicted average surface Nusselt number with experimentally obtained values. The comparison revealed an enhancement of the thermal performance of the heated stationary inner cylinder in the range 527 ≤ ζ ≤ 1190 due to the increase in turbulence intensity towards the heated inner cylinder. However, when the rotation parameter was increased further in the range 1190 ≤ ζ ≤ 2860, the thermal performance of the stationary heated inner cylinder showed only marginal improvement. The aforementioned thermal behavior of the inner heated stationary cylinder has been explored based on the flow statistics gathered from the numerical simulations.
Overexpression of Wild-Type ACVR1 in Fibrodysplasia Ossificans Progressiva Mice Rescues Perinatal Lethality and Inhibits Heterotopic Ossification
Authors: Yamamoto Masakazu , Stoessel Sean J , Yamamoto Shoko , Goldhamer David J
Published: May 2022

Fibrodysplasia ossificans progressiva (FOP) is a devastating disease of progressive heterotopic bone formation for which effective treatments are currently unavailable. FOP is caused by dominant gain-of-function mutations in the receptor ACVR1 (also known as ALK2), which render the receptor inappropriately responsive to activin ligands. In previous studies, we developed a genetic mouse model of FOP that recapitulates most clinical aspects of the disease. In this model, genetic loss of the wild-type Acvr1 allele profoundly exacerbated heterotopic ossification, suggesting the hypothesis that the stoichiometry of wild-type and mutant receptors dictates disease severity. Here, we tested this model by producing FOP mice that conditionally overexpress human wild-type ACVR1. Injury-induced heterotopic ossification (HO) was completely blocked in FOP mice when expression of both the mutant and wild-type receptor were targeted to Tie2-positive cells, which includes fibro/adipogenic progenitors (FAPs). Perinatal lethality of Acvr1R206H/+ mice was rescued by constitutive ACVR1 overexpression, and these mice survived to adulthood at predicted Mendelian frequencies. Constitutive overexpression of ACVR1 also provided protection from spontaneous abnormal skeletogenesis, and the incidence and severity of injury-induced HO in these mice was dramatically reduced. Analysis of pSMAD1/5/8 signaling both in cultured cells and in vivo indicates that ACVR1 overexpression functions cell-autonomously by reducing osteogenic signaling in response to activin A. We propose that ACVR1 overexpression inhibits HO by decreasing the abundance of ACVR1(R206H)-containing signaling complexes at the cell surface while increasing the representation of activin-A-bound non-signaling complexes comprised of wild-type ACVR1. © 2022 The Authors. Journal of Bone and Mineral Research published by Wiley Periodicals LLC on behalf of American Society for Bone and Mineral Research (ASBMR).
Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods
Authors: Tosso Rodrigo D. , Zarycz M. Natalia C. , Schiel Ayelén , Goicoechea Moro Luisa , Baldoni Héctor A. , Angelina Emilio , Enriz Ricardo D.
Published: May 2022

We report here for the first time the potential energy surfaces (PES) of phenyletilamine (PEA) and meta‐tyramine (m‐OH‐PEA) at the D2 dopamine receptor (D2DR) binding site. PESs not only allow us to observe all the critical points of the surface (minimums, maximums, and transition states), but also to note the ease or difficulty that each local minima have for their conformational inter‐conversions and therefore know the conformational flexibility that these ligands have in their active sites. Taking advantage of possessing this valuable information, we analyze how accurate a standard docking study is in these cases. Our results indicate that although we have to be careful in how to carry out this type of study and to consider performing some extra‐simulations, docking calculations can be satisfactory. In order to analyze in detail the different molecular interactions that are stabilizing the different ligand‐receptor (L‐R) complexes, we carried out quantum theory of atoms in molecules (QTAIM) computations and NMR shielding calculations. Although some of these techniques are a bit tedious and require more computational time, our results demonstrate the importance of performing computational simulations using different types of combined techniques (docking/MD/hybrid QM‐MM/QTAIM and NMR shielding calculations) in order to obtain more accurate results. Our results allow us to understand in details the molecular interactions stabilizing and destabilizing the different L‐R complexes reported here. Thus, the different activities observed for dopamine (DA), m‐OH‐PEA, and PEA can be clearly explained at molecular level.
Exploring social‐emotional learning, school climate, and social network analysis
Authors: Xu Maria , MacDonnell Marisa , Wang Angela , Elias Maurice J.
Published: May 2022

There is currently limited research on student peer leadership in the social‐emotional literature. This paper used exploratory methods of social network analysis to understand the structure of school peer relationships, peer leadership, and school climate. Self‐report measures of perceptions of peer leadership and climate were given to students during the 2016–2017 school year. Data collected from a peer leadership survey were used to calculate closeness and indegree centrality values. The results showed that student Ambassadors have higher peer nominated leadership scores compared to non‐Ambassador controls and the rest of the school. Additionally, Ambassadors did not demonstrate a change in centrality scores, non‐Ambassador students increased in centrality scores, and school climate was not correlated with the leadership centrality score. Results suggest that influence spreads, and that good leadership may be emulated among students, leading to a diffusion effect. This supports the need for good leaders in schools. Additionally, climate may not be associated with leadership centrality scores due to the length of the intervention. Future studies should look toward behavioral data to unravel what comprises positive and negative influences in Social‐Emotional and Character Development interventions.
A high-calorie diet aggravates LPS-induced pneumonia by disturbing the gut microbiota and Th17/Treg balance
Authors: Liu Hui , Bai Chen , Xian Fuyang , Liu Shaoyang , Long Chaojun , Hu Li , Liu Tiegang , Gu Xiaohong
Published: May 2022

The intestinal flora plays an important role in the inflammatory response to the systemic or local infections in the host. A high-calorie diet has been shown to aggravate pneumonia and delay recovery, especially in children. However, the underlying mechanisms remain unclear. Our previous studies demonstrated that a high-calorie diet and LPS atomization synergistically promoted lung inflammation injury in juvenile rats. In this study, specific pathogen-free juvenile rats were placed in a routine environment, and subjected to a high-calorie diet or LPS atomization in isolation as well as combination. Our data revealed that LPS nebulization combined with a high-calorie diet resulted in significant changes in rats, such as slow weight gain, increased lung index, and aggravated lung inflammatory damage. Meanwhile, we found that the aggravation of LPS-induced pneumonia by a high-calorie diet disturbs the balance of Th17/Treg cells. Furthermore, high-throughput sequencing of intestinal contents revealed that a high-calorie diet changed the gut microbiome composition, decreased microbial diversity, and particularly reduced the abundance of the intestinal microbiota associated with the production of short-chain fatty acids (SCFAs) in rats. Consequently, the levels of SCFAs, especially acetate, propionate, and butyrate, were significantly decreased following the intervention of a high-calorie diet. More critically, the effects of a high-calorie diet were shown to be transmissible among pneumonia rats through cohousing microbiota transplantation. Taken together, we provide evidence to support that a high-calorie diet can potentially reset the gut microbiome and metabolites, disrupt Th17/Treg cell balance and immune homeostasis, and aggravate LPS-induced lung inflammatory damage, which may provide a new perspective on the pathogenesis of lung inflammation injury, and suggest a novel microbiota-targeting therapy for inflammatory lung diseases.
All set in stone? How essentialist beliefs about aging affect older workers' motivation to continue working beyond retirement age
Authors: Weiss Mona , Weiss David , Zacher Hannes
Published: May 2022

Although population aging requires that employees increasingly work beyond traditional retirement ages, negative age stereotypes often portray older workers as unwilling or unable to work longer. However, recent lifespan developmental research suggests that there are significant individual differences in how fixed versus malleable people perceive the aging process possibly affecting how they envision their occupational future. We develop and test a theoretical model on the role of essentialist beliefs about aging (i.e., the extent to which people believe that aging is an immutable, genetically determined process) in shaping occupational future time perspective and, in turn, motivation to continue working beyond retirement age. Specifically, we hypothesized that older workers (40–65 years) who more strongly endorse essentialist beliefs about aging will be less motivated to continue working beyond retirement age, because they have a more constrained occupational future time perspective. On the basis of a three‐wave study (N = 617) and an experiment (N = 358), we find evidence for our proposed indirect effect model, above and beyond previously established control variables (e.g., age, income, health, and age stereotypes). Our findings advance theorizing on work motivation in later adulthood and have important organizational implications in the context of demographic change.