bluuebunny/crossref_metadata_2025_split huggingface dataset:
Electrocatalytic CO2Reduction with a Binuclear Bis‐Terpyridine Pyrazole‐Bridged Cobalt Complex**
Authors: Bohn Antoine , Moreno Juan José , Thuéry Pierre , Robert Marc , Rivada‐Wheelaghan Orestes 
Published: November 2022

AbstractA pyrazole‐based ligand substituted with terpyridine groups at the 3 and 5 positions has been synthesized to form the dinuclear cobalt complex1, that electrocatalytically reduces carbon dioxide (CO2) to carbon monoxide (CO) in the presence of Brønsted acids in DMF. Chemical, electrochemical and UV‐vis spectro‐electrochemical studies under inert atmosphere indicate pairwise reduction processes of complex1. Infrared spectro‐electrochemical studies under CO2and CO atmosphere are consistent with a reduced CO‐containing dicobalt complex which results from the electroreduction of CO2. In the presence of trifluoroethanol (TFE), electrocatalytic studies revealed single‐site mechanism with up to 94 % selectivity towards CO formation when 1.47 M TFE were present, at −1.35 V vs. Saturated Calomel Electrode in DMF (0.39 V overpotential). The low faradaic efficiencies obtained (<50 %) are attributed to the generation of CO‐containing species formed during the electrocatalytic process, which inhibit the reduction of CO2.
Optimization of Ironmaking Blast Furnace Operations Using an Integrated Mathematical Model
Authors: Liu Lingling , Kuang Shibo , Guo Baoyu , Yu Aibing 
Published: November 2022

AbstractOptimization of ironmaking blast furnaces (BFs) must consider bottom and top operations. This is done by a recently developed integrated BF model covering the BF below the burden surface. Key operating parameters are focused, viz. coal rate, oxygen enrichment, blast temperature, and burden central opening extent. Numerical orthogonal experiments are thus conducted. Fitting the simulation data yields a set of empirical correlations predicting BF performance indicators. After the fitting accuracy test, the correlations are used for multi‐objective optimization and operatable zone identification.
Direct Photopatterning of BODIPY‐Based Small Molecules via Thiol‐ene Click Chemistry
Authors: Özdemir Mücahit , Altınışık Sinem , Ömeroğlu İpek , Köksoy Baybars , Durmuş Mahmut , Yalçın Bahattin , Koyuncu Sermet 
Published: November 2022

AbstractWe demonstrate a BODIPY‐based small molecule photopatterned surface by thiol‐ene click chemistry at room temperature utilizing only 366 nm UV light. The resulting cross‐linked polymer exhibits porous surfaces according to AFM and TEM results. A dramatic blue shift occurred in absorption spectra and the photoluminescence was also intensified as a result of crosslinking. Optical and electrochemical results are compatible with the DFT calculations. The obtained results prove that the photopatterned BODIPY‐based material can be easily and inexpensively applied in multilayer optoelectronic devices.
A Theoretical Perspective to Decipher the Origin of High Hydrogen Storage Capacity in Mn(II) Metal‐Organic Framework
Authors: Jose Reshma , Pal Sourav , Rajaraman Gopalan 
Published: November 2022

AbstractHerein, we report a detailed periodic DFT investigation of Mn(II)‐based [(Mn4Cl)3(BTT)8]3− (BTT3−=1,3,5‐benzenetristetrazolate) metal‐organic framework (MOF) to explore various hydrogen binding pockets, nature of MOF…H2 interactions, magnetic coupling and, H2 uptake capacity. Earlier experiments found an uptake capacity of 6.9 wt % of H2, with the heat of adsorption estimated to be ∼10 kJ/mol, which is one among the highest for any MOFs reported. Our calculations unveil different binding sites with computed binding energy varying from −6 to −15 kJ/mol. The binding of H2 at the Mn2+ site is found to be the strongest (site I), with H2 found to bind Mn2+ ion in a η2 fashion with a distance of 2.27 Å and binding energy of −15.4 kJ/mol. The bonding analysis performed using NBO and AIM reveal a strong donation of σ (H2) to the dz2 orbital of the Mn2+ ion responsible for such large binding energy. The other binding pockets, such as −Cl (site II) and BTT ligands (site III and IV) were found to be weaker, with the binding energy decreasing in the order I>II>III>IV. The average binding energy computed for these four sites put together is 9.6 kJ/mol, which is in excellent agreement with the experimental value of ∼10 kJ/mol. We have expanded our calculations to compute binding energy for multiple sites simultaneously, and in this model, the binding energy per site was found to decrease as we increased the number of H2 molecules suggesting electronic and steric factors controlling the overall uptake capacity. The calculated adsorption isotherm using the GCMC method reproduces the experimental observations. Further, the magnetic coupling computed for the unbound MOF reveals moderate ferromagnetic and strong antiferromagnetic coupling within the tetrameric {Mn4} unit leading to a three‐up‐one‐down spin configuration as the ground state. These were then coupled ferromagnetically to other tetrameric units in the MOF network. The magnetic coupling was found to alter only marginally upon gas binding, suggesting that both exchange interaction and the spin‐states are unlikely to play a role in the H2 uptake. This is contrary to the O2 uptake studied lately, where strong dependence on exchange‐coupling/spin state was witnessed, suggesting exchange‐coupling/magnetic field dependent binding as a viable route for gas separation.
Nitrogen‐Rich Oxetanes Based on the Combination of Azides and Tetrazoles
Authors: Fuchs Veronika , Karaghiosoff Konstantin , Klapötke Thomas M. , Stierstorfer Jörg , Voggenreiter Michael 
Published: November 2022

AbstractLiterature known energetic oxetane derivatives have a nitrogen content of up to 49.98 %. Through the introduction of azide and tetrazole functionalities attached to an oxetane ring, energetic oxetanes with higher nitrogen contents than previously reported in the literature were obtained. The newly synthesized oxetane derivatives were extensively characterized via 1H NMR, 13C{1H} NMR, 14N NMR, 15N NMR, 1H‐15N HMBC, FT‐IR spectroscopy and/or DTA. Their crystal structures were elucidated using X‐ray diffraction, their sensitivities towards impact, friction and electrostatic discharge were determined and their energetic properties were calculated using the EXPLO5 code.
Probiotics encapsulated gastroprotective cross‐linked microgels: Enhanced viability under stressed conditions with dried apple carrier
Authors: Afzaal Muhammad , Saeed Farhan , Ateeq Huda , Akhtar Muhammad Nadeem , Imran Ali , Ahmed Aftab , Aamir Muhammad , Islam Fakhar , Yasmin Iqra , Shah Yasir Abbas , Hussain Muzzamal , Hameed Adnan , Kumar Roshan , Awuchi Chinaza Godswill 
Published: November 2022

AbstractIn the current study, Lactobacillus acidophilus was encapsulated in sodium alginate and whey protein isolate, with the addition of antacids CaCO3 or Mg(OH)2. The obtained microgels were observed by scanning electron microscopy. Encapsulated and free probiotics were subjected to vitality assay under stressed conditions. Furthermore, dried apple snack was evaluated as a carrier for probiotics for 28 days. A significant (p ≤ .05) effect of antacid with an encapsulating agent was observed under different stressed conditions. During exposure to simulated gastrointestinal conditions, there were observations of 1.24 log CFU and 2.17 log CFU, with corresponding 0.93 log CFU and 2.63 log CFU decrease in the case of SA + CaCO3 and WPI + CaCO3 respectively. Likewise, high viability was observed under thermal and refrigerated conditions for probiotics encapsulated with SA + CaCO3. In conclusion, the results indicated that alginate microgels with CaCO3 are effective in prolonging the viability of probiotics under stressed conditions.
Efficient Synthesis of 9‐Aminophenanthrenes and Heterocyclic Analogues by Electrocyclization of Biaryl Keteniminium Salts
Authors: Quinodoz Pierre , Kolleth Amandine , Dagoneau Dylan , Yoshimura Masahiko , Reyes Méndez Lucía , Joigneaux Mylène , Staiger Roman , Horber Robin , Sulzer‐Mossé Sarah , Bekar Cesaretli Aybike , Karadeniz Yezer Ulfet , Catak Saron , De Mesmaeker Alain 
Published: November 2022

AbstractWe describe herein a high yielding and metal‐free methodology to access 9‐aminophenanthrene derivatives and heterocyclic analogues starting from biaryl acetamides. The conversion of the substrates to their corresponding keteniminium salts triggers a spontaneous electrocyclization occurring at room temperature within a few minutes. DFT Calculations and competition reactions were carried out to rationalize the observed reactivity and understand the relative kinetics compared to other known reactions involving keteniminium salts.
Are citizens engaging with government social media Covid 19 pandemic information? Why media richness and dialogic loop features matter
Authors: Amores Chen Mie L. , Bael Mikaela Golden L. , Escabarte Rean Joy D. , Batara Enrique B. , Jovita‐Olvez Hazel D. , Tomaro Queenie Pearl V. 
Published: November 2022

AbstractThis study investigated the extent to which media richness, dialogic loop, and content type affect citizen engagement with local government social media information on the Covid‐19 pandemic. Quantitative content analysis through scraping of Facebook posts by the local government was employed in this study. Effects of the determinant variables was tested using negative binomial regression. Results show that both media richness and dialogic loop have significant and positive effects on citizens' engagement. This means that the richer the media, and the more dialogic features present in a Facebook post, the higher the turnout of reactions, shares, and comments of such post. Content type, on the other hand, was found to have no significant effect, implying that the number of content categories a certain post belongs to does not influence engagement from citizens. The study focused only on the local government's pandemic information posted on Facebook. Local governments should continue utilizing social media in disseminating pandemic information, and in the process, consider maximum utilization of the social media features to generate more engagement from its citizens. This study is the first to determine the factors affecting citizen engagement with government social media during the Covid‐19 pandemic in the Philippine context.
Ba/Ca in foraminifera shells as a proxy of submarine groundwater discharge
Authors: Guo Xiaoyi , Yuan Huamao , Burnett William , Zhang Han , Lian Ergang , Xu Haowei , Yu Zhigang , Xu Bochao 
Published: November 2022

AbstractSubmarine groundwater discharge (SGD) can have a profound influence on marine environments and elemental biogeochemical cycles in coastal waters. We have explored the feasibility of using Ba/Ca ratios of benthic foraminiferal shells as a proxy of SGD. Dissolved barium (DBa) displayed enrichment behavior in bottom waters indicating that SGD is a major DBa source in the Changjiang (Yangtze) Estuary. Foraminifera that lived in bottom waters with elevated 222Rn activities (high SGD) showed a larger range of Ba/Ca ratios than those that lived under low bottom water 222Rn activities (low SGD). Our findings support the view that benthic foraminiferal Ba/Ca ratios could be treated as a qualitative proxy of SGD. We propose that in areas where SGD is the main source of DBa, foraminiferal Ba/Ca ratios could be applied for long‐term historical SGD records.
Effect of air cooling time on temperature and microstructure uniformity of 960 MPa high strength steel by direct quenching
Authors: Yang X. , Yu W. , Tang D. , Chen Z. , Fan J. , Shi J. , Wang L. , Sun D. 
Published: November 2022

AbstractIn order to improve the temperature and microstructure uniformity in the thickness direction of online‐quenching 960 MPa high strength steel, the finite element software ADINA and the experiments have been used to analyze the effect of internal air cooling on temperature variation in the thickness direction during the online quenching process. The results showed that the interval air cooling could effectively improve the uniformity of temperature, microstructure and hardness in the direction of thickness of steel plate during the online quenching process. When air cooled for 3.2 s, the temperature difference between the surface and the core of the steel plate could be reduced by 90.13 %, and the cooling rate in the core could be reduced by about 85.20 % compared with continuous water cooling condition. The hardness difference between the surface and the core could reduce from 23 HV 5 to 5 HV 5. The internal air cooling process had an influence on the matensite lath morphology compared with continuous water cooling process. The microstructures with the different cooling conditions were martensite and the properties could still meet the requirements of 960 MPa high strength steel.
Experimental investigation on microstructure, mechanical and machining properties of Al‐4032/granite marble powder (GMP) composite produced through stir casting
Authors: Saini P. , Singh P.K. 
Published: November 2022

AbstractThe aluminium‐based composites (AMCs) are quite popular in several areas such as building, aerospace, automotive, marine, and aeronautical applications. Production industries deeply emphasize improvement in productivity and saving in cost. The composites fulfil these goals because of reinforcement materials. However, to bring in the composite to usage, it generally demands certain machining operation. Al‐4032 based 6 % (by weight) of granite marble powder (GMP) composite has been developed using stir casting set‐up. The fabricated composite has been examined for its machinability in milling operation. Cutting speed, feed rate, and depth of cut are the cutting parameters selected for the machining trials. The response surface methodology‐based desirability approach has been employed to obtain the best parameters for achieving the desired objectives. Experimental results demonstrate that the machined composite is considerably influenced by built‐up edge formation and interfacial bonding of particles. Minimum surface roughness (1.57 μm) and energy consumption (0.45 kWh) have been achieved at cutting speed 200 m/min, feed rate 197 mm/min, and depth of cut 1.5 mm.
Tissue origin matters: Maintenance of tenogenic phenotype on the tendon and not skin collagen‐derived devices
Authors: Sorushanova Anna , Tsiapalis Dimitrios , Skoufos Ioannis , Tzora Athina , FitzGerald Una , Mullen Anne M. , Zeugolis Dimitrios I. 
Published: November 2022

AbstractRecent data suggest that collagen retains the memory of the tissue that it derives from. With this in mind, collagen (from bovine skin and tendon) sponges were fabricated with different crosslinking densities, and their physicochemical and biological properties were assessed. As the crosslinking density was increased, the resistance to collagenase digestion, denaturation temperature, compressive stress, and compressive modulus was significantly increased and the free amine content, % swelling, and human dermal fibroblast cytocompatibility were significantly reduced. The tendon‐collagen‐derived scaffolds exhibited significantly higher compressive stress and compressive modulus values and induced significantly higher human tenocyte DNA concentration and metabolic activity than the skin‐collagen‐derived scaffolds. In human tenocyte cultures on day 14, the 1 mM 4‐arm polyethylene‐glycol succinimidyl glutarate tendon‐collagen‐derived collagen sponges induced significantly higher collagen type III synthesis (as expected at early stages of physiological tendon healing) and downregulated actin alpha 2 (associated with myofibroblast differentiation) and the skin‐collagen‐derived collagen sponges induced significantly higher collagen type IV synthesis (found primarily at the dermal‐epidermal junction) and upregulated prolyl 4‐hydroxylase subunit alpha‐1 (associated with collagen biosynthesis and constitutes a target for antifibrotic compounds). Our data indicate that the tissue from which collagen is extracted should be considered in the development of medical devices.
Guided by the principles of microbiome engineering: Accomplishments and perspectives for environmental use
Authors: Hu Haiyang , Wang Miaoxiao , Huang Yiqun , Xu Zhaoyong , Xu Ping , Nie Yong , Tang Hongzhi 
Published: November 2022

AbstractAlthough the accomplishments of microbiome engineering highlight its significance for the targeted manipulation of microbial communities, knowledge and technical gaps still limit the applications of microbiome engineering in biotechnology, especially for environmental use. Addressing the environmental challenges of refractory pollutants and fluctuating environmental conditions requires an adequate understanding of the theoretical achievements and practical applications of microbiome engineering. Here, we review recent cutting‐edge studies on microbiome engineering strategies and their classical applications in bioremediation. Moreover, a framework is summarized for combining both top‐down and bottom‐up approaches in microbiome engineering toward improved applications. A strategy to engineer microbiomes for environmental use, which avoids the build‐up of toxic intermediates that pose a risk to human health, is suggested. We anticipate that the highlighted framework and strategy will be beneficial for engineering microbiomes to address difficult environmental challenges such as degrading multiple refractory pollutants and sustain the performance of engineered microbiomes in situ with indigenous microorganisms under fluctuating conditions.
The rheological properties of shear thickening fluid reinforced with ZnO of different friction characteristics
Authors: Wang Ping , Li Lulu , Qian Kun , Yu Kejing , Zhang Yaoliang , Xia Yunpeng , Zhang Zhongwei , Xiong Ziming 
Published: November 2022

AbstractThe viscosity of shear thickening fluid (STF) changes significantly with low concentrations of additives. However, existing research has suggested that there has not been any consistent enhancement mechanism of additives. The possible reason for this research gap is that existing research has focused on the effect of the shape and content of additives on shear thickening (ST) performance, whereas the friction characteristics of additives on ST performance have not been considered. Accordingly, nanoparticle‐enhanced STF with various friction characteristics of ZnO was synthesized in this study to investigate the enhancement mechanism of additives. The aspect ratio of ZnO with different shapes was obtained through SEM analysis. The friction characteristics of ZnO were examined. Lastly, the rheological behavior of reinforced STFs was evaluated. The results indicated that ST performance was enhanced compared with that of neat STF, which was significantly dependent on the friction characteristics of ZnO.
Correlation of reuse extent with degradation degree of PA 12 powder during laser powder bed fusion and mechanical behavior of sintered parts
Authors: Alo Oluwaseun A. , Otunniyi Iyiola O. , Mauchline David 
Published: November 2022

AbstractThe development of an effective powder utilization is key to maximizing the potential of polyamide 12 (PA 12) for commercial laser‐based powder bed fusion of polymers (PBF‐LB/P). This requires an extensive study of relationships between the powder reuse extent, macroscopic properties of the powder, and mechanical properties of sintered parts. This work investigates the effects of the extent of PA 12 powder reuse during PBF‐LB/P on the powder's degradation degree and mechanical properties of the sintered parts. Powder reuse extent was expressed in terms of cumulative build time while degradation degree was assessed in terms of deviations in the properties of the reused powders from those of virgin powder. Increase in the powder reuse extent led to increased thickness of crystallite, melting temperature, and sintering window of the powder while the crystallization temperature, crystallinity degree, and melt flow rate decreased with increased reuse extent. The mechanical strength and modulus of the sintered parts initially decreased with an increase in number of build cycles to reach a minimum at the sixth build cycle, after which it increased. This study is a step further towards achieving an efficient PA 12 powder management and a systematic control of quality of sintered parts.
Preservice teachers' impressions of psychoeducational reports
Authors: Friesen Deanna C. , King Colin B. , Fenesi Barbara 
Published: November 2022

AbstractThe purpose of the current study was to investigate how preservice teachers perceived the utility of a psychological report for their practice (e.g., creating an individual education plan or a lesson plan). Teacher candidates, who were enrolled in an Inclusive Education course, used fictional psychological reports as the basis for course assignments and were then asked to rate and describe the utility of each report section. Participants reported that most sections of the report were very accessible, and that the recommendations section was the most useful for their teaching practice. Qualitative comments revealed that teacher candidates were employing a student‐focused lens and identifying information that would enable them to support students in their class. Implications are discussed with respect to how to close the knowledge gap between educators and school psychologists.
Structures and absolute configurations of excoecoumarins A and B studied by experimental and theoretical NMR and circular dichroism spectra
Authors: Chang Mu‐Fong , Chang Jia‐Lin , Cheng Chih‐Yang , Wu Ho‐Cheng , Chang Hsun‐Shuo , Cheng Ming‐Jen 
Published: November 2022

AbstractThe structures and absolute configurations of two organic compounds, excoecoumarin A and excoecoumarin B, were studied by recording their electronic circular dichroism (ECD) spectra and performing quantum‐chemistry computations. The optical rotations and the nuclear magnetic resonance (NMR), ECD, vibrational circular dichroism (VCD), and ultraviolet (UV) spectra of candidate structures were computed using the B3LYP approach of the density functional theory. The structures and absolute configurations of excoecoumarins A and B are inferred from the agreement between the experimental and theoretical NMR, ECD, and UV spectra. Although a specific configuration can be assigned to excoecoumarin A, three structures are possible for excoecoumarin B. The computations indicated that the absolute configuration of excoecoumarin B can be further identified by acquiring the VCD spectra. In any case, the present study indicated that the structures reported previously should be revised.
Pd‐Based Metallenes for Fuel Cell Reactions
Authors: Chu Xianxu , Li Junru , Qian Weiyu , Xu Hui 
Published: November 2022

AbstractPd‐based metallenes, atomically thin layers composed primarily of under‐coordinated Pd atoms, have emerged as the newest members in the family of two‐dimensional (2D) nanomaterials. Moreover, the unique physiochemical properties, high intrinsic activity associated with metallenes coupled with the ease of applying chemical modifications result in great potential in catalyst engineering for fuel cell reactions. Especially in recent years, interest in Pd‐based metallenes is growing, as evidenced by surge in available literatures. Herein, we have reviewed the recent findings achieved in Pd‐based metallenes in fuel cells by highlighting the technologies available for deriving metallenes and manifesting the modification strategies for designing them to better suit the application demand. Moreover, we also discuss the perspective insights of Pd‐based metallenes for fuel cells regarding the surfactant‐free synthesis method, strain engineering, constructing high‐entropy alloy, and so on.