bluuebunny/crossref_metadata_2025_split huggingface dataset:
Response surface modelling of CO2 capture by ammonia aqueous solution in a microchannel
Authors: Asgarifard Pourya , Rahimi Masoud , Tafreshi Navid 
Published: September 2020

AbstractPost‐combustion CO2 capture is one strategy of greenhouse gases mitigation. Ammonia is a useful option as CO2 absorbent and an alternative to conventional amine‐based solutions. This study deals with CO2 capture by ammonia aqueous solution in a co‐current two‐phase flow by utilizing a T‐shaped microchannel. Three parameters of temperature, gas flow rate, and ammonia concentration were considered as the main parameters affecting the CO2 capture efficiency. A response surface methodology based on central composite design (CCD) was used to model the CO2 capture efficiency as output in terms of the aforementioned input variables. CCD suggested a quadratic model to fit the experimental data. The model validation was implemented by ANOVA. All statistic tools including correlation coefficient, P‐value, and F‐value of the model, and P‐value of lack‐of‐fit confirmed that the prediction model was significant. It was deduced from F‐values that the importance of the input variables followed the sequence of ammonia concentration > gas flow rate > temperature. Ammonia concentration was the most effective input variable because there was a direct correlation between ammonia concentration and the number of absorption sites in the liquid phase. Numerical optimization predicted the best output of 96.48% CO2 capture under the following optimum conditions: temperature of 20.00°C, gas flow rate of 110.59 mL/min, and ammonia concentration of 0.1382 mL/mL (13.82 vol%). The average CO2 capture of 95.42% obtained at the input conditions indicates the accuracy of the prediction model.
CFD simulation of solids residence time distribution for scaling up gas‐solid bubbling fluidized bed reactors based on the modified structure‐based drag model
Authors: Zhao Yunlong , Zou Zheng , Wang Junwu , Li Hongzhong , Zhu Qingshan 
Published: September 2020

AbstractSolids residence time distribution (RTD), which reflects the degree of solids mixing in bubbling fluidized bed (BFB), has become an essential parameter for the evaluation of reactor performances. In this paper, a modified structure‐based drag model was established to investigate the effect of the bed size and the correlation of bubble dimension on the gas‐solids hydrodynamics and solids RTD in three different scales of BFB. The result obtained from the modified structure‐based drag model shows better agreement with the experimental values and it can be used to predict the RTD properly. The deviation of flow field will cause a large difference in the RTD prediction. An accurate flow field is a prerequisite for calculating the RTD. For the cases of Geldart B particles, the Darton correlation is the best choice for low gas velocities. When scaling up a BFB, the RTD calculated by the modified structure‐based drag model is reduced in comparison with the experimental value, which is related to the increase of the bed size and the excessive estimation of the bubble size. On the other hand, the lack of consideration for the friction on both front and back walls in 2D simulation may lead to the over‐prediction of particle velocity and result in the deviation between calculated and experimental RTD value.
Improvement of CO2 absorption by Fe3O4/water nanofluid falling liquid film in presence of the magnetic field
Authors: Pahlevaninezhad Maedeh , Etesami Nasrin , Nasr Esfahany Mohsen 
Published: September 2020

AbstractCarbon dioxide is considered as the main greenhouse gas responsible for climate change. Absorption of CO2 by liquid phase has gained attention as a means of mitigating environmental challenges. In this study, the effect of Fe3O4 nanoparticles on the CO2‐water mass transfer coefficient was experimentally evaluated in the presence and absence of a magnetic field. The absorption experiments were carried out in a falling liquid film absorber system in laminar and turbulent flow regimes. Fe3O4/water nanofluid was used in 0.001‐0.05 vol% concentrations. The results show that adding Fe3O4 nanoparticles to water increases the mass transfer coefficient (MTC), and that it increases with an increase in nanofluid concentration. For a concentration of 0.05 vol% nanofluid, the MTC was improved 111% and 13.7% in the turbulent and laminar flow regimes, respectively. The mass transfer coefficient of CO2 in water and effective mass transfer coefficient in nanofluid were increased up to 10% and 29% in the presence of a parallel alternative magnetic field, respectively.
Synthesis of single‐phase and controlled monodisperse magnetite Fe3O4 nanoparticles
Authors: Gandon Arnaud , Nguyen Chinh Chien , Kaliaguine Serge , Do Trong On 
Published: September 2020

AbstractWe report a simple solvothermal method for the synthesis of monodisperse magnetite nanoparticles with a controlled particle size within the range of 40 to 200 nm from available and inexpensive single iron precursor (FeCl3) and, as co‐capping agents, sodium acetate and ethylene diamine. The particle size can be easily controlled by the reaction time of synthesis. Transmission electron microscopy, x‐ray diffraction, Fourier transform infrared spectroscopy, and x‐ray photoelectron spectroscopy techniques were used to investigate the obtained particles. The results revealed that the resulting iron oxide particles exhibit a single magnetite Fe3O4 phase and high stability in air even for four months. The high air stability of these magnetite could be due to the surfactant capped on the particle surface. This method of synthesis has some advantages including simplicity, high product quality, and acceptable reproducibility. Therefore, the magnetite particles can be used for different applications such as in catalysis and drug delivery.
A practical model for the supply chain growth optimization for automotive fuels in Mexico
Authors: García Jolly Rafael , Martín del Campo Cecilia 
Published: September 2020

AbstractProfitability and energy efficiency depend on optimal operation of a supply chain network for automotive fuels in Mexico, even for clean energy expectations. This paper shows how decision‐making for fuels‐distribution network growth in Mexico points in the same direction, while the practical small optimization model, introduced in this paper, replaces a detailed model thereby offering great advantages to the analysts. The paper also describes the relevant strategies that were applied to ensure equivalences between the two models representing a supply chain. The model simplification not only reduces its size and computer time for execution but allows for the most relevant time reduction associated with preparing the data input to feed into the model, as well as in analyzing the results. Some distribution network growth options were evaluated by using both models with equivalent objective functions. Small model results give enough information for decision‐making support. The use of new facilities and economic benefits are similar to those obtained with the complex model. The main issues to take care of are bottleneck identification and commodities differentiation. If a binding constraint is removed in the small model, similar results are seen in the complex model when a specific bottleneck is improved. This is the first time that a practical model is used to evaluate multiple scenarios of the complex automotive fuel distribution network in Mexico.
Advances in Single‐Atom Nanozymes Research†
Authors: Jiang Bing , Liang Minmin 
Published: September 2020

AbstractNanozymes with intrinsic enzyme‐like properties have attracted significant interest owing to their capability to address the limitations of traditional enzymes such as fragility, high cost and difficult mass production. However, the currently reported nanozymes are generally less active than natural enzymes. In recent years, with the rapid development of nanoscience and nanotechnology, single‐atom nanozymes (SAzymes) with well‐defined electronic and geometric structures have shown a promise to serve as direct surrogates of traditional enzymes by mimicking the highly evolved catalytic center of natural enzymes. In this review, we will introduce the enzymatic characteristics and recent advances of SAzymes, and summarize their significant applications from in vitro detection to in vivo monitoring and therapy.
Interfacial Degradation and Optimization of Li‐rich Cathode Materials†
Authors: Su Yuefeng , Zhao Jiayu , Chen Lai , Li Ning , Lu Yun , Dong Jinyang , Fang Youyou , Chen Shi , Wu Feng 
Published: September 2020

AbstractHigh‐energy and safe lithium ion batteries (LIBs) are in increasing need as the rapid development of electronic devices, electric vehicles, as well as energy storage station. Li‐rich oxides have attracted a lot of attention due to their high capacity and low cost as cathode material for LIBs. However, they still suffer from the vulnerable cathode/ electrolyte interface, which presents the huge challenges of surface degradation and gas release, particularly at high state of charge. Some issues of Li‐rich cathode materials, such as moderate cycle stability and voltage decay, are in tight connection with electrode‐electrolyte interfacial side reactions. Research in the area of interfacial degradation mechanism and optimization strategies is of great significance as for Li‐rich cathode, and extensive efforts have been poured. This review aims to understand the degradation mechanism of Li‐rich cathode materials, and summarize the corresponding valuable and effective optimization strategies. Based on these considerations, we also have discussed the remaining challenges and the future research direction.
Catalytic Asymmetric Mannich‐Type Reaction Enabled by Efficient Dienolization of α,β‐Unsaturated Pyrazoleamides†
Authors: Zhang Hai‐Jun , Zhong Feng , Xie Yan‐Cheng , Yin Liang 
Published: September 2020

Main observation and conclusion(E)‐α,β‐Unsaturated pyrazoleamides undergo facile dienolization to furnish copper(I)‐(1Z,3Z)‐dienolates as the major in the presence of a copper(I)‐(R)‐DTBM‐SEGPHOS catalyst and Et3N, which react with aldimines to afford syn‐vinylogous products as the major diastereoisomers in high regio‐ and enantioselectivities. In some cases, the diastereoselectivity is low, possibly due to the low ratio of copper(I)‐(1Z,3Z)‐dienolates to copper(I)‐(1Z,3E)‐dienolates. (Z)‐Allylcopper(I) species is proposed as effective intermediates, which may form an equilibrium with copper(I)‐(1Z,3Z)‐dienolates. Interestingly, the present methodology is a nice complement to our previous report, in which (E)‐β,γ‐unsaturated pyrazoleamides were employed as the prenucleophiles in the copper(I)‐catalyzed asymmetric vinylogous Mannich‐Type reaction and anti‐vinylogous products were obtained. In the previous reaction, copper(I)‐ (1Z,3E)‐dienolates were generated through α‐deprotonation, which might form an equilibrium with (E)‐allylcopper(I) species. Therefore, it is realized in the presence of a copper(I) catalyst that (E)‐α,β‐unsaturated pyrazoleamides lead to syn‐products and (E)‐β,γ‐unsaturated pyrazoleamides lead to anti‐products. Finally, by use of (E)‐β,γ‐unsaturated pyrazoleamide, (E)‐α,β‐unsaturated pyrazoleamide, (R)‐DTBM‐SEGPHOS, and (S)‐DTBM‐SEGPHOS, the stereodivergent synthesis of all four stereoisomers is successfully carried out. Then by following a three‐step reaction sequence, all four stereoisomers of N‐Boc‐2‐Ph‐3‐Me‐piperidine are synthesized in good yields, which potentially serve as common structure units in pharmaceutically active compounds.
Palladium‐Catalyzed Tandem Carbonylative Aza‐Wacker‐Type Cyclization of Nucleophile Tethered Alkene to Access Fused N‐Heterocycles
Authors: Shi Lijun , Wen Mingshan , Li Fuwei 
Published: September 2020

Main observation and conclusionAlthough tandem reactions offer rapid access to structurally complex molecules in one‐pot reaction, the selectivity issue needs to be addressed particularly when incompatible step reactions are involved. Herein, we report the selective synthesis of fused N‐heterocycles from nucleophile‐tethered alkenylamide and carbon monoxide via palladium (Pd)‐catalyzed tandem carbonylative aza‐Wacker‐type cyclization. The electron‐deficient nature of amide N—H and the intramolecular coordination of Pd with alkene accelerate the aminopalladation and effectively prevent the side oxidative carbonylation of diamine moiety to form urea. It is also found that the reported acyl Pd chloride intermediate may not be involved in this tandem cyclization. This work not only provides an efficient synthetic route to fused 1,4‐diazepanones and 1,4‐diazepanes but also inspires further development of tandem reactions for the diverse synthesis of heterocycles.
Structure‐Activity Studies of Truncated Latrunculin Analogues with Antimalarial Activity
Authors: Varghese Swapna , Rahmani Raphaël , Drew Damien R. , Beeson James G. , Baum Jake , Smith Brian J. , Baell Jonathan B. 
Published: September 2020

AbstractMalarial parasites employ actin dynamics for motility, and any disruption to these dynamics renders the parasites unable to effectively establish infection. Therefore, actin presents a potential target for malarial drug discovery, and naturally occurring actin inhibitors such as latrunculins are a promising starting point. However, the limited availability of the natural product and the laborious route for synthesis of latrunculins have hindered their potential development as drug candidates. In this regard, we recently described novel truncated latrunculins, with superior actin binding potency and selectivity towards P. falciparum actin than the canonical latrunculin B. In this paper, we further explore the truncated latrunculin core to summarize the SAR for inhibition of malaria motility. This study helps further understand the binding pattern of these analogues in order to develop them as drug candidates for malaria.
sp3‐Rich Glycyrrhetinic Acid Analogues Using Late‐Stage Functionalization as Potential Breast Tumor Regressing Agents
Authors: Kallepu Shivakrishna , Neeli Praveen Kumar , Mallappa Sreevidya , Nagendla Narendra Kumar , Reddy Mudiam Mohana Krishna , Mainkar Prathama S. , Kotamraju Srigiridhar , Chandrasekhar Srivari 
Published: September 2020

AbstractLate‐stage functionalization (LSF) aids drug discovery efforts by introducing functional groups onto C−H bonds on pre‐existing skeletons. We adopted the LSF strategy to synthesize analogues of the abundantly available triterpenoid, glycyrrhetinic acid (GA), by introducing aryl groups in the A‐ring, expanding the A‐ring and selectively activating one methyl group of the gem‐dimethyl groups. Intriguingly, two compounds were found to preferentially accumulate in the mitochondrial compartment of MDA‐MB‐231 breast cancer cells, to cause depolarization of mitochondrial membrane potential and to induce antiproliferative and anti‐invasive effects through enhanced mitochondrial superoxide production with parallel depletion of GSH levels. Furthermore, intraperitoneal administration of these two compounds, in comparison with GA, greatly regressed breast tumor growth and metastasis in a SCID mouse model bearing labeled MDA‐MB‐231 cells.
Efficacy and safety of immune checkpoint blockade in self‐identified Black patients with advanced non–small cell lung cancer
Authors: Nazha Bassel , Goyal Subir , Chen Zhengjia , Engelhart Anne , Carlisle Jennifer Wilkinson , Beardslee Tyler J. , Gill Harpaul , Odikadze Levani , Liu Yuan , Mishra Manoj K. , Ramalingam Suresh S. , Owonikoko Taofeek Kunle 
Published: September 2020

BackgroundTo the authors' knowledge, race‐based differences in efficacy for the treatment of patients with advanced non–small cell lung cancer (NSCLC) have not been studied to date due to the underrepresentation of patients of minority backgrounds in pivotal trials. In the current study, the authors examined real‐world differences in outcome in a diverse patient population.MethodsThe authors retrospectively analyzed the clinical outcomes of patients with advanced NSCLC who were treated with single‐agent immune checkpoint blockade (ICB) between 2013 and July 2018 at Winship Cancer Institute of Emory University in Atlanta, Georgia. Primary efficacy comparison between Black patients and White patients was performed using bivariate and multivariate analyses for overall survival (OS) and progression‐free survival (PFS).ResultsData from 257 patients were analyzed. The median age of the patients was 69 years; 50.6% of the patients were female, 63.4% were White, 29.5% were Black, and 7.1% of the patients were of “other” race. ICB was the first‐line treatment in 51 patients (19.9%), the second‐line treatment in 161 patients (62.6%), and the third‐line treatment in 33 patients (12.9%). The most commonly used agents were nivolumab (49.0%), pembrolizumab (25.2%), and atezolizumab (21.3%). No differences with regard to OS (P = .839) and PFS (P = .235) were noted between Black and White patients. The sample overall response rate was 20.6% (15.2% in Black patients and 23.1% in White patients). No differences with regard to OS (P = .081) and PFS (P = .176) were observed between female and male patients. The rate of immune‐related adverse events was found to be similar in Black and White patients (20.0% vs 29.9%; P = .148). On multivariate analysis, race was not found to be significantly associated with OS or PFS.ConclusionsReal‐world analysis of the authors' institutional experience demonstrated similar efficacy and tolerability of ICB in Black versus White patients with advanced NSCLC. Larger multi‐institutional studies including other US minority populations would make the findings of the current study more generalizable.
Determining the significance of psammoma bodies in pelvic washings: A 10‐year retrospective review
Authors: Sun Tong , Pitman Martha B. , Torous Vanda F. 
Published: September 2020

BackgroundPelvic washing specimens are relatively common and are submitted for patients undergoing gynecologic surgery to evaluate them for metastatic or occult disease. Psammoma bodies are a relatively uncommon finding in these specimens. To date, large‐scale studies of their cytologic‐histologic correlates and thus clinical significance have been limited.MethodsA 10‐year retrospective search for all pelvic washing specimens was performed, and all cases were reviewed for the presence of psammoma bodies. The findings for the corresponding surgical pathology specimens were then catalogued.ResultsPsammoma bodies were present in 138 cases (3.6% of 3840 total pelvic washings). More than half of the cases (n = 73 [53%]) were associated with benign processes, including mesothelial hyperplasia (n = 44), endosalpingiosis (n = 11), endometriosis (n = 11), and ovarian cystadenoma/cystadenofibroma (n = 7). Nineteen cases (14%) were associated with serous borderline tumors. Malignancies were noted in a third of the cases (n = 46 [33%]) and were most frequently low‐grade serous adenocarcinomas (n = 15), high‐grade serous adenocarcinomas (n = 11), or endometrioid endometrial carcinomas (n = 8). Patients found to have benign processes (median age, 50 years) or borderline disease (median age, 56 years) were significantly younger than patients with malignancies (median age, 65 years; P < .0001). In addition, the correlation of cytologic interpretation categories with concurrent histopathologic findings showed that cytologic analysis was highly sensitive and specific in determining the nature of underlying processes.ConclusionsThe majority of psammoma bodies noted in pelvic washings were associated with benign processes or borderline tumors, with approximately a third of the cases associated with malignancies. Psammoma bodies in pelvic washings from younger patients were significantly more likely to be associated with benign processes or borderline tumors.
Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases
Authors: Sánchez‐Sanz Goar , Trujillo Cristina , Alkorta Ibon , Elguero José 
Published: September 2020

AbstractA theoretical study of the complexes formed by Ag2and Cu2with different molecules, XH (FH, ClH, OH2, SH2, HCN, HNC, HCCH, NH3and PH3) that can act as hydrogen‐bond donors (Lewis acids) or regium‐bond acceptors (Lewis bases) was carried out at the CCSD(T)/CBS computational level. The heteronuclear diatomic coinage molecules (AuAg, AuCu, and AgCu) have also been considered. With the exception of some of the hydrogen‐bonded complexes with FH, the regium‐bonded binary complexes are more stable. The AuAg and AuCu molecules show large dipole moments that weaken the regium bond (RB) with Au and favour those through the Ag and Cu atoms, respectively.
Whole‐Brain Image Analysis and Anatomical Atlas 3D Generation Using MagellanMapper
Authors: Young David M. , Duhn Clif , Gilson Michael , Nojima Mai , Yuruk Deniz , Kumar Aparna , Yu Weimiao , Sanders Stephan J. 
Published: September 2020

AbstractMagellanMapper is a software suite designed for visual inspection and end‐to‐end automated processing of large‐volume, 3D brain imaging datasets in a memory‐efficient manner. The rapidly growing number of large‐volume, high‐resolution datasets necessitates visualization of raw data at both macro‐ and microscopic levels to assess the quality of data, as well as automated processing to quantify data in an unbiased manner for comparison across a large number of samples. To facilitate these analyses, MagellanMapper provides both a graphical user interface for manual inspection and a command‐line interface for automated image processing. At the macroscopic level, the graphical interface allows researchers to view full volumetric images simultaneously in each dimension and to annotate anatomical label placements. At the microscopic level, researchers can inspect regions of interest at high resolution to build ground truth data of cellular locations such as nuclei positions. Using the command‐line interface, researchers can automate cell detection across volumetric images, refine anatomical atlas labels to fit underlying histology, register these atlases to sample images, and perform statistical analyses by anatomical region. MagellanMapper leverages established open‐source computer vision libraries and is itself open source and freely available for download and extension. © 2020 Wiley Periodicals LLC.Basic Protocol 1: MagellanMapper installationAlternate Protocol: Alternative methods for MagellanMapper installationBasic Protocol 2: Import image files into MagellanMapperBasic Protocol 3: Region of interest visualization and annotationBasic Protocol 4: Explore an atlas along all three dimensions and register to a sample brainBasic Protocol 5: Automated 3D anatomical atlas constructionBasic Protocol 6: Whole‐tissue cell detection and quantification by anatomical labelSupport Protocol: Import a tiled microscopy image in proprietary format into MagellanMapper