bluuebunny/crossref_metadata_2025_split huggingface dataset:
Mesoporous Ti4O7 Nanosheets with High Polar Surface Area for Catalyzing Separator to Reduce the Shuttle Effect of Soluble Polysulfides in Lithium‐sulfur Batteries
Authors: Zhou Chuang‐An , Sun Xiuyu , Yan Wei , Zuo Yinze , Zhang Jiujun 
Published: May 2022

AbstractIn the effort to accelerate adsorption and catalytic conversion of lithium polysulfides (Li‐PSs) and suppress the shuttle effect of lithium‐sulfur batteries (LSBs), the Ti4O7 nanosheets/carbon material‐modified separator is successfully fabricated to reducing soluble Li‐PSs’ crossover from cathode to anode. The catalyst of mesoporous Ti4O7 nanosheets with O−Ti−O units synthesized at low temperature shows both excellent conductivity and high surface area. The modified separator can serve as a diffusion barrier of Li‐PSs and catalyst for converting soluble low‐chain sulfides into insoluble ones and then remarkably enhance the sulfur utilization and electrochemical performance of the LSB. This work provides a feasible avenue in both design and synthesis of mesoporous catalyst materials for suppressing the shuttle effect of lithium‐sulfur batteries.
Water‐Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations
Authors: Fu Yuzhuang , Fan Fangfang , Wang Binju , Cao Zexing 
Published: May 2022

AbstractThe enzymatic degradation of pesticides paraoxon (PON) and parathion (PIN) by phosphotriesterase (PTE) has been investigated by QM/MM calculations and MD simulations. In the PTE‐PON complex, Znα and Znβ in the active site are five‐ and six‐coordinated, respectively, while both zinc ions are six coordinated with the Znα‐bound water molecule (WT1) for the PTE‐PIN system. The hydrolytic reactions for PON and PIN are respectively driven by the nucleophilic attack of the bridging‐OH− and the Znα‐bound water molecule on the phosphorus center of substrate, and the two‐step hydrolytic process is predicted to be the rate‐limiting step with the energy spans of 13.8 and 14.4 kcal/mol for PON and PIN, respectively. The computational studies reveal that the presence of the Znα‐bound water molecule depends on the structural feature of substrates characterized by P=O and P=S, which determines the hydrolytic mechanism and efficiency for the degradation of organophosphorus pesticides by PTE.
Non‐catalytic esterification of palm fatty acid distillate with 2‐ethyl hexanol for high purity production of biolubricant ester
Authors: Pauzi Nik Nurfatmah Pz Nik , Ramli Nur Aainaa Syahirah , Chung‐Hung Chan , Ahmad Hazmi Ahmad Syafiq , Ikram Rabia , Mohamed Jan Badrul 
Published: May 2022

AbstractPalm fatty acid distillate (PFAD), a byproduct of crude palm oil (CPO) refining, is an attractive feedstock for biolubricants due to its inedible nature and the fact that its cost is lower than that of palm oil. Ethylhexyl ester is a novel high‐performance biolubricant synthesized via the non‐catalytic esterification of PFAD with 2‐ethylhexanol (2EH), normally the esterification of PFAD with methanol (MeOH). By substituting a longer carbon chain alcohol for MeOH, the cold flow characteristics, flashpoint, and oxidative stability are improved. The optimal esterification parameters were 1:2 (PFAD:2EH) mole ratio, 180 °C, 100 rpm, and 6 h. The kinetic reaction fitted the pseudo‐first order well with an activation energy of 29.89 kJmol−1 and a pre‐exponential factor of 15.05 min−1. The increase in ester purity and conversion from 44 to 95% and 97 to 99.5% were achieved by fractionation via vacuum distillation at 125–200 °C and 47–55 mbar. The physicochemical properties of the ester appear to be suitable as ISO VG 10 lubricant for hydraulic application in terms of kinematic viscosity at 100 °C of 2.9 mm2/s−1, a viscosity index of 243, and a flash point of 180 °C. This study will assist in designing industrial biolubricant reactors. © 2022 Society of Chemical Industry and John Wiley & Sons, Ltd.
Red Foxes in the Filing Cabinet: Günter Tembrock's Image Collection and Media Use in Mid‐Century Ethology**
Authors: Gräfe Sophia 
Published: May 2022

AbstractThis paper considers the epistemic career of visual media in ethology in the mid‐20th century. Above all, ethologists claimed close contact with research animals and drew scientific evidence from these human‐animal communities, particularly in public relations. However, if we look into the toolboxes of comparative behavioral biologists, it becomes evident that scientifically valid research results were primarily obtained by experimenting with model images. These visual specimens tell a technical story of the methodological requirements in behavioral science necessary to bridge everyday observations between the laboratory and the field. By neutralizing individual traces of animal bodies as well as their observers, they prompted the abstraction of ethological hypotheses. The case study of East‐German biologist Günter Tembrock (1918–2011), who maintained his own collection of newspaper clippings, drawings, photographs, and films, offers a new perspective on the methodological development of this field. Furthermore, this article contributes to a scholarly discussion geared toward expanding the spaces of ethological research. My analysis of the image collections of the Forschungsstätte für Tierpsychologie presents the archive as a relevant site of study in the history of ethology.
The role of central amygdaloid nucleus in regulating the nongenomic effect of aldosterone on sodium intake in the nucleus tractus solitary
Authors: Wang Rui , Wang Nan , Liang Wenhui , Lin Tingting , Qiao Hu 
Published: May 2022

AbstractObjectiveThe central nucleus of the amygdala (CeA) has dense downward fiber projections towards the nucleus tractus solitary (NTS) and can modulate the activity of NTS taste neurons. However, whether CeA affects the nongenomic role of aldosterone (ALD) in regulating sodium intake at the NTS level remains unclear.MethodsFirst, 40 adult male Sprague Dawley rats were divided into five groups, referring to different concentrations of ALD, to observe the sodium intake pattern compared with the vehicle (n = 8). ALD, the mineralocorticoid receptor antagonist spironolactone (SPI), and ALD + SPI were injected into the NTS. Then, the rats were divided into four groups (n = 16): bilateral/unilateral CeA electrolytic lesions, bilateral/unilateral CeA sham lesions. After recovery, one stainless steel 23‐gauge cannula with two tubes was implanted into the rat NTS, and all rats underwent a recovery period of 7 days. Then, each group was divided into two subgroups that received aldosterone or control solution injection, and the cumulative intake of 0.3 mol/L NaCl solution was recorded within 30 min.ResultsBilateral CeA lesion eliminated the increased 0.3 mol/L NaCl intake induced by aldosterone microinjected into the NTS (CeA lesion: 0.3 ± 0.04 ml/30 min vs. sham lesion: 1.3 ± 0.3 ml/30 min). Unilateral CeA lesion reduced the increased NaCl intake induced by aldosterone microinjected into the NTS compared with the control group (p < .05) in the first 15 min but not in 15–30 min (p > .05). In sham lesion rats, aldosterone (5 ng/0.1 μl) still induced a significant increase in NaCl intake (aldosterone: 1.3 ± 0.3 ml/30 min vs. control: 0.25 ± 0.02 ml/30 min) (p < .05).ConclusionThe results verified that the complete CeA may play an important role in aldosterone to regulate the nongenomic effect on rapid sodium intake.
DC machines remote lab case study in Technical and Vocational University
Authors: Qaraei Parsa Y. , Hashemi Ali , Salehi Mohammad H. , Karimi Mohsen , Moradi Alireza 
Published: May 2022

AbstractPractical study such as laboratory activity helps students to learn about engineering technical courses. New electronic technologies and the Internet of Things allow students and researchers to do experiments remotely. During quarantine due to pandemics such as Covid‐19 or when researchers and students are not present in the university, remote laboratories are used as a complementary teaching feature. In these conditions, the remote laboratories also allow the development of experimental‐based research. This paper presents the design and development of a remote interactive laboratory for the teaching and practical learning of DC machines at Technical and Vocational University. This laboratory is designed using the Arduino board to make a data acquisition card and actuator controller. Also, LabVIEW is used, which is remotely controlled based on the Internet and allows students to observe and perform experiments related to the DC machines course anywhere and anytime. In this laboratory, to better adapt to the Accreditation Board for Engineering and Technology criteria, the principle of teamwork to perform the experiments and achieve the final result has been considered. The case study results of a remote laboratory in Mohajer Faculty present the students' understanding and satisfaction in obtaining the required scientific competencies from the proposed laboratory.
Diterpenoids from Streptomyces: Structures, Biosyntheses and Bioactivities
Authors: Gong Kai , Yong Daojing , Fu Jun , Li Aiying , Zhang Youming , Li Ruijuan 
Published: May 2022

AbstractBacteria, especially Streptomyces spp., have emerged as a rich source for natural diterpenoids with diverse structures and broad bioactivities. Here, we review diterpenoids biosynthesized by Streptomyces, with an emphasis on their structures, biosyntheses, and bioactivities. Although diterpenoids from Streptomyces are relatively rare compared to those from plants and fungi, their novel skeletons, biosyntheses and bioactivities present opportunities for discovering new drugs, enzyme mechanisms, and applications in biocatalysis and metabolic pathway engineering.
When Aggregation‐Induced Emission Meets Perovskites: Efficient Defect‐Passivation and Charge‐Transfer for Ambient Fabrication of Perovskite Solar Cells
Authors: Gu Ningxia , Zhang Pengyun , Song Lixin , Du Pingfan , Ning Lei , Buregeya Ingabire Providence , Chen Wei‐Hsiang , Wang Yijia , Xiong Jie 
Published: May 2022

AbstractThe intrinsic defects in perovskite film can serve as non‐radiative recombination center to limit the performance and stability of metal halide perovskite solar cells (PSCs). The additive engineering in perovskite film is always applied to produce high‐efficiency PSCs in recent years. Here, a typical donor‐acceptor (D−A) structured aggregation‐induced emission (AIE) molecule tetraphenylethene‐2‐dicyano‐methylene‐3‐cyano‐4,5,5‐trimethyl‐2,5‐dihydrofuran (TPE‐TCF) was introduced into perovskite film. The D−A structure of TPE‐TCF molecule provided additional charge transfer channels, contributing to transporting electron of TPE‐TCF‐based device. The cyano (C≡N) of TPE‐TCF can interact with the uncoordinated Pb to from a relatively stable intermediate, PbI2⋅TPE‐TCF, resulting in the slower crystal growth, reduced the defects at the grain boundaries and suppressed carrier recombination. As a consequence, the power conversion efficiency (PCE) of TPE‐TCF‐modified PSCs achieved a remarkably enhanced from 15.63 to 19.66 % with negligible hysteresis, which was prominent in methylammonium lead iodide‐based devices fabricated under ambient condition. Furthermore, the PSCs modified by AIE molecule possessed an outstanding stability and maintain about 86 % of the initial PCE after 300 h storage in air at 25–35 °C with a high relative humidity (RH) of ≈85 %. This work suggests that incorporating AIE molecule into perovskite is a promising strategy for facilitating high‐performance PSCs commercialization in ambient environment without glovebox.
Estimation of Bioethanol, Biohydrogen, and Chemicals Production from Biomass Wastes in Brazil
Authors: Soares Juliana Ferreira , Confortin Tássia Carla , Todero Izelmar , Luft Luciana , Ugalde Gustavo Andrade , Tovar Laura Plazas , Mayer Flávio Dias , Mazutti Marcio Antonio 
Published: May 2022

AbstractThe aim of this study is to evaluate the potential of some selected biomass waste to be used as feedstock in the production of bioethanol and biohydrogen along with chemicals in Brazil. The substrates are rice bran (RB), rice husk (RH), brewer's spent grain (BSG), soybean waste (SW), and wheat waste (WW). These substrates are treated by diluted acid hydrolysis in an autoclave under different conditions of acid concentration, temperature, reaction time, and moisture. The highest concentration of reducing sugars (RS) of RH, RB, BSG, SW, and WW hydrolysates, measured by the 3,5‐dinitrosalicylic acid method (DNS), is 118.16 ± 2.85, 170.39 ± 20.47, 600.97 ± 23.05, 80.38 ± 2.39, and 228.04 ± 3.97 gRS kg−1substrate (dry basis), respectively. Total sugar concentration (cellobiose, glucose, xylose, arabinose) in the RH, RB, BSG, SW, and WW hydrolysates (with highest concentration of RS) is 56.54 ± 3.65, 42.99 ± 0.84, 72.18 ± 2.34, 42.48 ± 0.18, and 78.03 ± 3.06 gsugar kg−1substrate (dry basis). The total potential of bioethanol and biohydrogen production from the biomass assessed is 199.61 million L per year and 96.14 million m3 per year, respectively. Therefore, the assessed biomass is proved to be a potential biorefinery feedstock.
On the Role of Amides and Imides for Understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride
Authors: Wonglakhon Tanakorn , Zahn Dirk 
Published: May 2022

AbstractA key requisite to characterizing GaN precipitation from ammonia solution from molecular simulations is the availability of reliable molecular mechanics models for the interactions of gallium ions with NH3, NH2−, and NH2− species, respectively. Here, we present a tailor‐made force field which is fully compatible to an earlier developed GaN model, thus bridging the analyses of Ga3+ ions in ammonia solution with the aggregation of [Gax(NH)y(NH2)z]+3x−2y−z precursors and the modelling of GaN crystals. For this, quantum mechanical characterization of a series of Ga‐coordination clusters is used for parameterization and benchmarking the generalized amber force field (GAFF2) and tailor‐made refinements needed to achieve good agreement of both structural features and formation energy, respectively. The perspectives of our models for larger scale molecular dynamics simulations are demonstrated by the analyses of amide and imide defects arrangement during the growth of GaN crystal faces.
The Hunter Falls Prey: Photoinduced Oxidation of C60 in Inclusion Complex with Perfluorocycloparaphenylene
Authors: Stasyuk Olga A. , Stasyuk Anton J. , Solà Miquel , Voityuk Alexander A. 
Published: May 2022

AbstractPerfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms. Like CPPs, PFCPPs are highly strained, hoop‐shaped π‐conjugated molecules. In this article, we report a computational modeling of photoinduced electron transfer processes in the inclusion complex of PF[10]CPP with C60 fullerene. Its unique feature is the favorable electron transfer from C60 to the host molecule. The photooxidation of C60 is predicted to occur on a sub‐nanosecond timescale. The PF[10]CPP⊃C60 dyad is the first nanoring‐fullerene complex in which C60 acts as an electron donor in the photoinduced charge separation.
E‐cigarette puffing topography: The importance of assessing user behaviour to inform emissions testing
Authors: Wadkin Rhys , Allen Chris , Fearon Ian M. 
Published: May 2022

AbstractAnalysis of the chemical composition of e‐cigarette emissions is an important step in determining whether e‐cigarettes offer both individual and population‐level harm reduction potential. Commonly, e‐cigarette emissions for chemical analysis are collected when using e‐cigarettes according to standardised puffing regimens, such as those recommended by the International Organization for Standardization (ISO) or the Cooperation Centre for Scientific Research Relative to Tobacco (CORESTA). While the use of such standard puffing regimens affords a degree of uniformity between studies and are also recommended by regulatory authorities who require the submission of e‐cigarette emissions data to make decisions regarding allowing a product to be commercially marketed, the standardised regimens do not necessarily reflect human puffing behaviour. This can lead to under‐ or over‐estimating real‐world emissions from e‐cigarettes and inaccuracy in determining their harm reduction potential. In this review, we describe how human puffing behaviour (topography) information can be collected both in the clinical laboratory and in the real world using a variety of different methodologies. We further discuss how this information can be used to dictate e‐cigarette puffing regimens for collecting emissions for chemical analyses and how this may lead to better predictions both of human yields of e‐cigarette emissions constituents and of risk assessments to predict e‐cigarette tobacco harm reduction potential.
Quantifying the temporal stability in seasonal habitat for sage‐grouse using regression and ensemble tree approaches
Authors: Row Jeffrey R. , Holloran Matthew J. , Fedy Bradley C. 
Published: May 2022

AbstractIdentifying and quantifying the extent to which landscape‐level habitat variables drive the spatial distribution of individuals across a region can provide fundamental insights into a species ecology and be essential to wildlife management and conservation plans. Although the preferences for habitat resources and the resources themselves are not static over time, most research at large spatial scales does not consider seasonal effects nor quantify annual temporal variability in the spatial distribution of habitat resources. In this study, we used a machine learning (boosted regression trees [BRTs]) and generalized linear mixed model (GLMM) approach to quantify seasonal habitat selection across three life stages (nest, late brood, and winter habitat) of sage‐grouse and estimated annual stability across a 13‐year dataset in south‐central Wyoming. Generalized linear mixed models had high area under the curve (AUC) values, but were not as high as the BRT models that had mean AUC values of 0.86, 0.81, and 0.87 for nest, late brood, and winter habitat, respectively. Generalized linear mixed models and BRT result provided similar results, but because of the higher validation values of the BRT models, we assessed annual variation by predicting the BRT models across years. We found significant spatial trends in the distribution of nesting habitat, with general decreases in the relative probability of use across the core of the study area and corresponding increases in selection on the periphery. The primary temporally shifting variables for the nesting BRT models were development, Normalized Difference Vegetation Index, and topographic wetness, suggesting they were shifting out of preferable ranges for these variables as habitat suitability was decreased over the course of our study. Winter habitat appeared to have similar spatial changes in probability of selection, but these changes were likely related to changes in winter precipitation and snow depth, which were the primary contributors to the winter BRT models. The annual dynamics of habitat selection are seldom addressed in large‐scale research but can have potentially dramatic influences on our identification of preferred habitats.
Pyrazole and Indazole Semihemiporphyrazine Complexes of Rhenium Tricarbonyl: A Structure/Properties Study
Authors: Gaire Sanjay , Schrage Briana R. , Nemykin Victor N. , Ziegler Christopher J. 
Published: May 2022

AbstractThe semihemiporphyrazines are a class of ligands comprised of a heterocycle ring and an isoindoline unit linked through a bridging nitrogen atom. These bidentate ligands can be altered in the exocyclic heteroatom position on the isoindoline and in the identity of the heterocycle. Herein, we present a series of Re(CO)3X (X=Cl, Br, py) complexes of indazole and pyrazole‐based semihemiporphyrazines. Changing the ligand and the axial position at the metal alters the character of the complexes, including the structure, tautomerization and charge of the chelate. Modifications to the semihemiporphyrazine also alter the electronic structure of the resultant Re(CO)3 complexed as demonstrated in their UV‐visible spectra. In addition to full characterization, we carried out density functional theory (DFT) and time‐dependent density functional theory (TDDFT) to interrogate the electronic structures of these compounds.
A Homoleptic Alkynyl‐Protected Au(I)9‐Ag(I)9 Cluster: Structure Analysis, Optical Properties, and Catalytic Implications
Authors: Ma Guanyu , Tang Yun , Chen Leyi , Qin Lubing , Shen Quanli , Wang Likai , Tang Zhenghua 
Published: May 2022

AbstractWe report the structure analysis, optical property, and catalytic implications of homoleptic alkynyl‐protected Au(I)‐Ag(I) nanocluster, namely Au9Ag9(C≡CArF)18 (abbreviated as Au9 Ag9 hereafter). Single crystal X‐ray diffraction analysis disclosed that, the core of Au9Ag9 cluster features intriguing ichthyomorphic assembled structure driven by metallophilic interactions and Au‐acetylide linkages. The Au9Ag9 nanocluster is fluorescent in both solution and solid state, and it has much higher quantum yield in solid state. In the electrochemical hydrogen evolution reaction (HER) test, Au9Ag9 nanocluster exhibits a favorable overpotential of 274 mV at 10 mA cm−2 with a Tafel slope of 99 mV dec−1, which markedly surpass than the [Au(C≡C‐ArF)]f and [Ag(C≡C‐ArF)]f control samples. Furthermore, Au9Ag9 nanocluster shows much higher activity than the other two to catalyze the reduction of 4‐nitrophenol.
BF3 Mediated [1,5]‐Hydride Shift Triggered Cyclization: Thioethers Join the Game
Authors: Zaitseva Elvira R. , Smirnov Alexander Yu. , Timashev Vladimir I. , Malyshev Vadim I. , Zhigileva Ekaterina A. , Mikhaylov Andrey A. , Medvedev Michael G. , Baleeva Nadezhda S. , Baranov Mikhail S. 
Published: May 2022

Abstract2‐(2‐(Benzylthio)benzylidene)malonates can undergo the 1,5‐hydride shift triggered cyclization resulting in thiachromanes in 45–84 % yield. Boron trifluoride as a reaction promotor is the key to success. DFT calculations revealed that the reaction proceeds via a chelate BF2 complex, which was confirmed by NMR‐analysis. Experimental and theoretical comparison of nitrogen, sulfur and carbon analogues revealed that sulfur derivatives have the highest activation barrier for the hydride transfer due to the unfavorable transition state geometry, which explains the lack of previous reports on 1,5‐hydride shifts in (alkylthio)styrenes.