bluuebunny/crossref_metadata_2025_split huggingface dataset:
Advances on Understanding Coke Gasification Process with CO2: A Report from Density Functional Theory
Authors: Debnath Tanay , Sen Kaushik , Suresh A. , Dash Pratik Swarup , Das Abhijit K 
Published: September 2022

AbstractCO2 gasification process on different active edges of a particular coke model surface has been explored computationally. It is observed that the adsorption through carbon and oxygen end of CO2 (CO‐mode) through formation of four‐ and five‐membered ring on the active sites is the favoured one. Our calculation also reveals that the strength of adsorption depends on nature and position of the active sites. The exergonic adsorption energy of CO‐mode drives the first CO release process and also makes it favoured compared to the adsorption mode where CO2 has been absorbed through its two‐oxygen end (OO‐mode). Among all the intermediates, intermediate having oxygen attached to the middle‐carbon of the coke (middle‐oxygenated coke) is found to be the most stable intermediate. The energy barrier for the second CO release also depends on the attachment sites of the oxygen on the coke surface. It is noteworthy that first principles investigations of coke gasification reactions with CO2 reported to date are found to consider different coke active sites separately on different coke model surfaces. In this context, our work is believed to be the first of its kind where complete characterization of CO2 gasification reactions has been performed considering all the active sites in a single coke model, thus providing a more coherent picture of it.
Benzimidazole‐1,3,4‐Oxadiazole Hybrids: Synthesis, Anticancer Evaluation, Docking and DFT Studies
Authors: Alzahrani Shareefa Ahmed Saleh , Nazreen Syed , Elhenawy Ahmed A. , Ahmad Abrar , Alam Mohammad Mahboob 
Published: September 2022

AbstractIn the present work, new benzimidazole based 1,3,4‐oxadiazole linked thioacetamide conjugates have been synthesized and evaluated for antiproliferative activity. Formation of all the target molecules were elucidated by NMR (1H & 13C), FTIR, mass spectrometry and other techniques. The compounds displayed significant to moderate cytotoxicity towards MCF‐7, HepG2 and HCT‐116 cancerous cell lines. Among all the compounds, compound 11, 12 and 13 showed promising cytotoxicity with IC50 2.39–10.98 μM, 4.57–16.35 μM and 3.10‐15.58 μM towards MCF‐7, HepG2 and HCT‐116, respectively. Also, compound 11, 12 and 13 inhibited EGFR with IC50 0.91–2.1 μM and exhibited high binding energy of −8.34, −8.06 & −8.08 Kcal/mol, respectively against EGFR protein in docking study. The DFT study was also found to be consistent with the anticancer results of these newly synthesized compounds. It can be concluded that these 1,3,4‐oxadiazole based benzimidazole derivatives possess promising anticancer properties and could be used as anticancer leads.
A Novel Selective Method for the Synthesis of α‐Bromoacetophenone and α,α‐ Dibromoacetophenone Using NaBr/K2S2O8
Authors: Xu Boxuan , Zhao Han , Chen Huanhuan , Sun Dongdong , Qin Mingze , Gong Ping 
Published: September 2022

AbstractBromoacetophenones are important pharmaceutical intermediates in drug synthesis. In this work, through conditional screening, α‐bromoacetophenone and α,α‐dibromoacetophenone were selectively synthesized using sodium bromide as a bromine source and potassium persulfate as an oxidant. Herein, a novel, green, and selective bromide synthesis reaction was developed.
A Facile Strategy to Fabricate Novel Tremella Polysaccharide‐Based Hydrogel
Authors: Gao Zhong‐Zheng , Tang Qing‐Chun , Zhao Hui 
Published: September 2022

AbstractTremella polysaccharide (TP), one kind of green natural polysaccharide, exhibits different superior physical properties, which is a good choice to construct environmental‐friendly hydrogels. In the present study, TP hydrogels were designed with a “one‐step” approach, which via simply mixing TP solutions with different concentration of N,N‐methylenebis(acrylamide) (MBA) in NaOH/H2O solvent system. The experimental results showed that the NaOH concentration (1 %, 5 %, 10 %) and MBA concentration (6 mg/mL, 12 mg/mL and 18 mg/mL) had important influence on the gelation process of TP‐MBA hydrogels. When the concentrations of NaOH and MBA were 5 % and 18 mg/mL, respectively, the TP‐MBA hydrogel presented the shortest gelation time (2.5 h) and highest crosslinking density. Besides, the hydrogel formation mechanism was determined which suggested that the addition reaction between the −OH groups of tremella polysaccharide and the −C=C− bonds of MBA contributed to the formation of TP‐MBA hydrogels. In conclusion, this paper introduced a simple, efficient and green method for preparation of tremella polysaccharide‐based hydrogels.
Synthesis and X‐ray Characterization of 4,5‐Dihydropyrazolyl‐Thiazoles Bearing a Coumarin Moiety: On the Importance of Antiparallel π‐Stacking
Authors: Madni Murtaza , Ahmed Muhammad Naeem , Abbasi Ghazala , Hameed Shahid , Ibrahim Mahmoud A. A. , Tahir Muhammad N. , Ashfaq Muhammad , Gil Diego M. , Gomila Rosa M. , Frontera Antonio 
Published: September 2022

AbstractThe synthetic protocol and solid state characterization of two new coumarin‐pyrazolylthiazole hybrids (1‐2) are detailed in this manuscript. Synthesized compounds were characterized applying nuclear magnetic resonance, Fourier‐transform infrared spectroscopy and single‐crystal X‐ray diffraction techniques. A detailed structural analysis of 3‐(2‐(5‐(4‐bromophenyl)‐3‐(4‐fluorophenyl)‐4,5‐dihydropyrazol‐1‐yl)thiazol‐4‐yl)‐2H‐chromen‐2‐one (1) and 3‐(2‐(3,5‐bis(4‐bromophenyl)‐4,5‐dihydropyrazol‐1‐yl)thiazol‐4‐yl)‐2H‐chromen‐2‐one (2) is reported along with a detailed description of the noncovalent interactions and their evaluation using Hirshfeld surface analysis, emphasizing the structure‐directing role of C−H⋅⋅⋅O, Br⋅⋅⋅π and π–π interactions. Finally, DFT energetics, molecular electrostatic potential (MEP), quantum theory of “atoms‐in‐molecules” (QTAIM) and noncovalent interaction plot (NCIplot) index computations have been used to further investigate the relative importance of two different π‐stacking complexes observed in the solid state of both compounds, which are recurrent binding motifs in their crystal packing.
Perilla frutescens (Linn.) Britt Leaves Extract Mediated Green Synthesis, Characterization, In Vitro Biological Activities and Embryo Toxicity of Copper Nanoparticles
Authors: Rajan Ramachandran , Krishnaraj Chandran , Xiang Xin‐Xin , Liu Bo , Yun Soon‐Il 
Published: September 2022

AbstractThis work aims to evaluate biological activities and toxicity of copper nanoparticles (CuNPs) synthesized from Perilla frutescens (Linn.) Britt leaves extract. Microscopic techniques showed the poly dispersed CuNPs with a size of 30–65 nm and high resolution X‐ray diffraction (HR‐XRD) revealed the face centered cubic Cu. CuNPs significantly inhibited the growth of few human pathogenic bacteria namely, Staphylococcus aureus, Escherichia coli, Salmonella typhimurium and Bacillus cereus and a fungal pathogen, Alternaria alternata at 40 μg/40 μl concentration. Mode of action of CuNPs against the bacterial pathogens was demonstrated using biological transmission electron microscope (Bio‐TEM). >60 % inhibition was observed against MCF‐7 cells at 160 μg/ml of CuNPs and the apoptotic morphology was confirmed using ethidium homodimer and casein staining. Finally, the toxicity of CuNPs was studied using zebrafish embryo and higher toxic effects were recorded even at 1.5 μg/ml of CuNPs. Therefore, the toxicity of CuNPs must be thoroughly studied.
Spectra of CO2‐Kr in the 4.3 μm region: Intermolecular Bend and Symmetry Breaking of the Intramolecular CO2 Bend
Authors: Gartner T. , Ghebretnsae Sye , McKellar Andrew R. W. , Moazzen‐Ahmadi Nasser 
Published: September 2022

AbstractThe infrared spectrum of CO2‐Kr complex is studied in the region of the carbon dioxide ν3 fundamental vibration (≈2350 cm−1). Tunable IR radiation from an OPO is employed to record absorption spectrum of the complex generated in a pulsed supersonic slit jet. The spectrum exhibits broadening and splitting of transitions due to mass dependence of the five Kr isotopes with natural abundances exceeding 2 %. Good simulation of the spectrum is achieved by scaling the vibrational and rotational parameters. This scaling model is particularly important for the combination band involving the intermolecular bending mode where many isotope splittings are observed. As with other CO2‐rare gas complexes, we also observe weak hot bands of CO2‐Kr transitions corresponding to the hot band originating in the CO2 intramolecular bend. From these we determine a splitting of 1.418 cm−1 between the in‐plane and out‐of‐plane bend of CO2, due to the neighboring Kr atom.
Efficient Adsorption of Methylene Blue in Aqueous Solution by Acid‐modified Sodium Alginate
Authors: Chen Bing , Li Qi , Li Yanhui , Du Qiuju , Cui Mingfei , Xu Wenshuo , Zhou Xiaoshuang , Zhang Xiangyu 
Published: September 2022

AbstractThe acid‐modified sodium alginate (AMSA) was synthesized utilizing a simple acidification method and its synthesis was confirmed by acid‐base titration method, SEM, XRD, FTIR, TGA and BET. The sodium alginate after acidification, with a large number of carboxyl groups introduced, was favorable to the adsorption of methylene blue (MB) from water. The maximum adsorption capacity calculated by Langmuir model was up to 1593 mg/g, which was significantly higher than the adsorption capacity of other adsorbents reported. The adsorption rate of MB by AMSA was very fast. After the addition of adsorbent, the adsorption removal rate reached 79 % in 30 min, and the adsorption was balanced in 120 min (94 % of MB was removed). Furthermore, electrostatic interaction and hydrogen bonding, pore‐filling and chemisorption were considered as the main adsorption mechanisms. AMSA is expected to be an optimal candidate for efficient and rapid removal of MB due to its simple synthesis, abundant sources, easy separation and no secondary pollution.
Exploring Chinese high school students' performance and perceptions of scientific argumentation by understanding it as a three‐component progression of competencies
Authors: Zhang Jinglu , Browne William J. 
Published: September 2022

AbstractArgumentation plays a significant role in science as a scientific practice in which knowledge is constructed, evaluated, and modified. Scientific argumentation (SA) is thus a promising activity for students to pursue in order to think and act like scientists and to enhance their understanding of science. Considering the impact that assessments usually have on teaching and their role in understanding students' ability, this study aims to explore the assessment of scientific argumentation competence (SAC) and Chinese high school students' performance and perceptions of SA. This study, therefore, proposes a three‐component framework for understanding SAC, including the competencies to identify, evaluate, and generate the SA elements outlined in Toulmin's argument model. Based on this framework, we hypothesize three levels of SAC and develop a test including 22 items to see whether these proposed SAC elements are valid and to what extent they represent students' levels of SAC. An iterative procedure is adopted to develop and validate the assessment instrument, validity evidence is collected from the analysis of teachers' interviews, students' think‐aloud and follow‐up interviews, and from confirmatory factor analysis and Rasch analysis of students' scores on the test. The results suggest that the measure, which includes three SAC components has acceptable reliability and validity, and the three‐level progression of SAC is aligned with and further expands previous learning progressions of SA. We also find that most students in our sample are at level 1 of SAC and they in general hold positive attitudes toward learning through argumentation, but their willingness in engaging with SA tends to be affected by their perception of the intrinsic and practical value of SA and their personality. Providing them with explanations of SA elements does not improve their test performance.
Effect of topical nitric oxide donors 0.03% nitroglycerin and 0.1% hydralazine on intraocular pressure in healthy canine eyes
Authors: Wilcox Parker A. , Strong Travis D. , Sebbag Lionel , Allbaugh Rachel A. 
Published: September 2022

AbstractObjectiveTo investigate the potential intraocular pressure (IOP)‐lowering effects of nitric oxide (NO)‐donating compounds in healthy canine eyesMethodsA total of 79 dogs were divided into 3 groups in a masked, controlled and randomised study. Group N (n= 26) was administered 0.03% nitroglycerin in one eye and vehicle‐control in the other, Group H (n= 26) was administered 0.1% hydralazine in one eye and vehicle‐control in the other, while Group C (n= 27) received vehicle‐control in both eyes (control group). Following eye drop administration, IOP was measured in both eyes at selected times (10–250 min), along with monitoring of heart rate and signs of ocular discomfort. Data was analysed with repeated measures mixed model and one‐way ANOVAResultsIOP was significantly reduced over the 4‐h period with 0.03% nitroglycerin (p< 0.0001) but not 0.1% hydralazine (p= 0.520) when compared to contralateral vehicle‐controlled eyes. IOP was reduced by up to 12% with 0.03% nitroglycerin from 10 to 70 min post‐treatment; however, differences in IOP at individual time points were not statistically significant for either drug (p≥ 0.133) as compared to contralateral vehicle‐control eyes. No treatment group significantly affected heart rate (compared to Group C), and both treatment groups appeared well toleratedConclusionsBoth compounds were well‐tolerated in healthy dogs. Nitroglycerin mildly reduced IOP in canine eyes, and further investigations are warranted in healthy and diseased states (e.g. glaucoma, ocular hypertension).
Global prevalence ofTrichinellain pigs: A systematic review and meta‐analysis
Authors: Eslahi Aida Vafae , KarimiPourSaryazdi Amir , Olfatifar Meysam , de Carvalho Luis Manuel Madeira , Foroutan Masoud , Karim Md Robiul , Badri Milad , Ketzis Jennifer K. 
Published: September 2022

AbstractBackgroundInvestigating the global epidemiological patterns ofTrichinellain pigs is required for accurate recognition and to establishing proper control programmes and preventive measures, as well as to decrease human exposure.ObjectivesTo obtain a better understanding of the global prevalence ofTrichinellain domestic pigs and factors that might influence the prevalence, a systematic review and meta‐analysis was performed.MethodsThe Preferred Reporting Items for Systematic Reviews and Meta‐Analyses guidelines were followed. Multiple databases were used to identify literature published between January 2000 and December 2021, representing studies from 1985 to 2021, onTrichinellaprevalence in domestic pigs. Prevalence was calculated on a global and country level, by country Human Development Index (HDI), climate, pig management system, and diagnostic test.ResultsThe global pooled prevalence based on 60 manuscripts representing 32 countries and 65 pig populations was 2.02% (95% confidence interval [CI]: 0.88–3.62) and the estimated pooled prevalence in different continents ranged from 0.00% to 11.8%.Trichinellawas highest in low HDI countries (21.6%; 95% CI: 4.3–47.2), tropical wet climates (20.9%; 95% CI: 10.3–34.1), and non‐intensive pig farming systems (6.1%; 95% CI: 1.0–15.5).ConclusionsWhile there were regional differences inTrichinellaprevalence in domestic pigs, these were likely driven by country HDI and pig farming systems versus climatic factors. Increased biosecurity in outdoor pig production systems, focused meat inspections and promoting awareness could potentially decrease risk of infection.
Evaluation of orography and roughness model inputs and deep neural network regression for wind speed predictions
Authors: Gross Markus , Magar Vanesa , Peña Alfredo 
Published: September 2022

AbstractMany wind energy projects start with resource assessments based on outputs from numerical models followed by meteorological campaigns. These models are imperfect and have a substantial input parameter space. It is difficult to discern how the inputs affect the simulation results. Surface roughness is generally crudely represented in mesoscale models. In this work, we use the Weather Research and Forecast model to simulate winds at a meteorological mast in Mexico with wind observations at 80 m. The model sensitivity to changes in surface roughness is contrasted with permissively perturbed orography fields to gauge the observed changes' relative importance. Changes in surface roughness affect the root mean square error of the simulated 80‐m winds compared to the observations, in the same order of magnitude as orography perturbations. Using a roughness field derived from a synthetic aperture radar improved the wind speed bias. Wind speed predictions using high‐resolution (185 m) simulations sometimes showed excellent agreement with the observations, but there were several instances when medium‐resolution (1.6 km) simulations performed better. A wind speed time series with high temporal (10 min) resolution from a low spatial (6 km) resolution simulation was used to train a deep neural network regression (DNNR) model. The trained DNNR reduced the wind speed error the most compared to any of the other simulations performed in this study. The second‐best model performance was obtained using the radar roughness‐derived field. The results of the simulations at medium resolution with perturbed orography were very similar to those using different roughness fields inputs.
Noise simulations of flap devices for wind turbine rotors
Authors: Suryadi Alexandre , Schmidt Florian Nils , Appel Christina , Reiche Nils , Ewert Roland , Herr Michaela , Wild Jochen 
Published: September 2022

AbstractThe rotor of a large diameter wind turbine experiences more substantial and more dynamic loads due to the fluctuating and heterogeneous wind field. The project SmartBlades 2.0 investigated rotor blade design concepts that alleviate aerodynamic loading using active and passive mechanisms. The present work evaluates the acoustics of the two load alleviating concepts separately, an inboard slat and an outboard flap, using the Fast Random Particle Mesh/Fast Multipole Code for Acoustic Shielding (FRPM/FMCAS) numerical prediction toolchain developed at DLR with input from the averaged flow field from RANS. The numerical tools produce a comparable flap side‐edge noise spectrum with that of the measurement conducted in the Acoustic Wind Tunnel Braunschweig (AWB). The validated FRPM/FMCAS was then used to analyze the self‐noise from a slat at the inboard section of a rotor blade with a 44.45 m radius and compared with that from the outboard trailing edge. Furthermore, the rotational effect of the rotor was included in the post‐processing to emulate the noise observed at ground level. The findings show an increase in the slat's overall sound pressure level and a maximum radiation upwind of the wind turbine for the case with the largest wind speed that represents the off‐design condition. In operational conditions, the slat adds at most 2 dB to the overall sound pressure level. The toolchain evaluates wind turbine noise with conventional or unconventional blade design, and the problem can be scaled up for a full‐scale analysis. As such, the tools presented can be used to design low‐noise wind turbines efficiently.
Introduction: Governing the Algorithmic Distribution of the News
Authors: Meese James , Bannerman Sara 
Published: September 2022

AbstractThe algorithmic distribution of news on digital platforms has become an increasingly prominent policy issue. There are concerns about the ability of technology companies like Google and Facebook to independently modify their algorithms, arbitrarily changing how news is distributed across their services. This dramatically affects people who want to access news and news outlets who want audiences to reach their websites. Governments are also worried about misinformation and hate speech and whether algorithmic distribution amplifies these activities. In this chapter, we canvass these regulatory trends and outline some of the more popular conceptual responses. We go on to introduce historical institutionalism, the theoretical and methodological approach that informs the collection as a whole. After this, we summarize the major themes from this collection, before introducing each chapter and ending with a reflection on future research directions for journalism and media policy scholars.
Spectrum of quantum KdV hierarchy in the semiclassical limit
Authors: Dymarsky Anatoly , Kakkar Ashish , Pavlenko Kirill , Sugishita Sotaro 
Published: September 2022

Abstract
We employ semiclassical quantization to calculate spectrum of quantum KdV charges in the limit of large central charge c. Classically, KdV charges Q2n−1 generate completely integrable dynamics on the co-adjoint orbit of the Virasoro algebra. They can be expressed in terms of action variables Ik, e.g. as a power series expansion. Quantum-mechanically this series becomes the expansion in 1/c, while action variables become integer-valued quantum numbers ni. Crucially, classical expression, which is homogeneous in Ik, acquires quantum corrections that include terms of subleading powers in nk. At first two non-trivial orders in 1/c expansion these “quantum” terms can be fixed from the analytic form of Q2n−1 acting on the primary states. In this way we find explicit expression for the spectrum of Q2n−1 up to first three orders in 1/c expansion. We apply this result to study thermal expectation values of Q2n−1 and free energy of the KdV Generalized Gibbs Ensemble.
Kazakov-Migdal model on the graph and Ihara zeta function
Authors: Matsuura So , Ohta Kazutoshi 
Published: September 2022

Abstract
We propose the Kazakov-Migdal model on graphs and show that, when the parameters of this model are appropriately tuned, the partition function is represented by the unitary matrix integral of an extended Ihara zeta function, which has a series expansion by all non-collapsing Wilson loops with their lengths as weights. The partition function of the model is expressed in two different ways according to the order of integration. A specific unitary matrix integral can be performed at any finite N thanks to this duality. We exactly evaluate the partition function of the parameter-tuned Kazakov-Migdal model on an arbitrary graph in the large N limit and show that it is expressed by the infinite product of the Ihara zeta functions of the graph.
Studies on endoparasitic copepods: Sarcotaces arcticus (Copepoda: Phylichthyid) infested dotted grouper (Epinephelus epilistictus) from the Arabian Gulf water, Saudi Arabia
Authors: Ibrahim Mustafa M. , Attia Marwa M. 
Published: September 2022

AbstractThis study aimed to investigate the presence of Sarcotaces sp. in Epinephelus epilistictus (the dotted grouper) in Saudi Arabia. So, during our routine clinical examination of fish health conditions at Jubail province in the eastern region of Saudi Arabia (Arabian Gulf), nine grouper fish species were examined for Sarcotaces sp. (Copepoda: Phylichthyidae). Only the dotted grouper (Epinephelus epilistictus) harbored parasitic Sarcotaces spp. with an incidence of 9.06% of 1600 clinically examined fish samples. The collected Sarcotaces sp. was Sarcotaces arcticus (S. arcticus). The copepods were completely encapsulated cysts with a pyriform or pear-like shape, small to large, white-grayish, fluid-filled with thick black ink beneath the skin, or fully embedded in the muscular layer. The cysts present in the lateral aspect of trunk muscles, flank, caudal peduncle, near the anal opening, or pelvic and pectoral fin with an infestation rate (1–6 cysts) per fish. The cyst histopathology reveals the capsular layer of the cyst consisting of fibrous connective with pressure atrophy of the adjacent muscles associated with dilated blood vessels. The absence of infestation in other kinds of grouper fish species from the water of the Arabian Gulf in Jubail province may indicate parasitic host specificity and geographic locality distribution.