bluuebunny/crossref_metadata_2025_split huggingface dataset:
Relationship between soil carbon and nitrogen, soil properties, and dryland crop yields
Authors: Sainju Upendra M. , Liptzin Daniel , Ghimire Rajan , Dangi Sadikshya 
Published: November 2021

AbstractSoil organic carbon (SOC) is an important indicator of soil health, but its analysis requires a two‐step process of measuring soil total carbon (STC) and inorganic carbon (SIC) in arid and semiarid regions. Determination of STC or soil total nitrogen (STN) for SOC can shorten the analytical process, which may be used for measuring soil health. We related STC, STN, SOC, and SIC to 62 soil properties and mean crop yields across years in two long‐term (14‐ and 36‐yr‐old) experiments in the northern Great Plains. Treatments were rotations of till‐ and no‐till spring wheat (Triticum aestivum L.)/barley (Hordeum vulgare L.), pea (Pisum sativum L.), and fallow with and without N fertilization. No‐till continuous cropping (every year cropping) increased STC, STN, and SOC compared to till and no‐till crop–fallow, with limited effect of N fertilization. Treatments had little effect on SIC. The STC correlated to 6, 7, and 28 more soil physical, chemical, biological, and biochemical properties than SOC, STN, and SIC, respectively. A combination of data from both experiments enhanced the relationships among STC, STN, SOC, and selected soil properties. The STC also more strongly related to mean crop yield across years than SOC, STN, and SIC. Because of rapid determination and sensitivity to management practices, STC can be used as a potential soil health indicator to relate to more soil properties and crop yields in dryland cropping systems in the semiarid northern Great Plains.
Ternary fluid lattice Boltzmann simulation of dynamic interfacial tension induced by mixing inside microdroplets
Authors: Wang Hao , Wang Shiteng , Wang Yujie , Fu Yuhang , Cheng Yi 
Published: November 2021

AbstractA ternary fluid color‐gradient lattice Boltzmann model is proposed to investigate the effect of mixing‐induced dynamic interfacial tension on the diffusive mixing of two fluids inside microdroplets moving in a third continuous phase through a baffled channel. The diffusion coefficient of binary mixtures and dynamic interfacial tension in this model can be directly defined and independently adjusted. The simulation results show that the dynamic interfacial tension between miscible binary fluids at interfaces with ambient phase would lead to the motion of the interface and redistribution of solutes inside the droplet during mixing. The larger initial interfacial tension gradient would improve mixing efficiency at early stages by promoting faster solute flow. The present model can be easily applied to quantitatively characterize the mixing behavior inside droplets in the practical processes involving the dynamic interfacial tension phenomenon and inspire new designs for mixing intensification.
Synthetic Approaches to Crinipellin Based Tetraquinanes via Ring‐Rearrangement Metathesis and Ring‐Closing Metathesis
Authors: Kotha Sambasivarao , Keesari Ramakrishna Reddy 
Published: November 2021

AbstractHerein, we have studied the synthetic approaches to tetraquinanes that are present in crinipellin type natural products by employing ring‐rearrangement metathesis (RRM) and ring‐closing metathesis (RCM) as key steps. These studies involve finding the suitable alkylation sequence to prepare desired RRM/RCM precursors. Methyl‐tetraquinane has been assembled by employing a regio‐, and stereoselective methylation followed by allylation sequence. Whereas, allyl‐tetraquinane was constructed by following the allylation‐RRM sequence. Interestingly, spiro‐quinanes rearranges to fused‐quinanes when olefinic moiety is present adjacent to the spiro‐ring under RRM conditions. Additionally, several di‐, and triquinane derivatives reported during this study were also found in diverse polyquinane natural products. The present strategy utilizes the vinyl derivative of exo‐dicyclopentadiene‐1‐one, and produce several intricate polycyclic systems. Our strategy may be useful to design various medicinally important “drug‐like” molecules.
Stable Singlet Carbenes as Organic Superbases
Authors: Vermersch François , Yazdani Sima , Junor Glen P. , Grotjahn Douglas B. , Jazzar Rodolphe , Bertrand Guy 
Published: November 2021

AbstractA simple experimental procedure for scaling carbene Brønsted basicity is described. The results highlight the strong basicity of pyrazol‐4‐ylidenes, a type of mesoionic carbene, also named cyclic‐bentallenes (CBA). They are more basic (pKaH>42.7 in acetonitrile) than the popular proazaphosphatrane Verkade bases, and even the Schwesinger phosphazene superbase P4(tBu). The basicity of these compounds can readily be tuned, and they are accessible in multigram quantities. These results open new avenues for carbon centered superbases.
Electrochemical Oxo‐Fluorosulfonylation of Alkynes under Air: Facile Access to β‐Keto Sulfonyl Fluorides
Authors: Chen Dengfeng , Nie Xingliang , Feng Qingyuan , Zhang Yingyin , Wang Yiheng , Wang Qiuyue , Huang Lin , Huang Shenlin , Liao Saihu 
Published: November 2021

AbstractRadical fluorosulfonylation is emerging as an appealing approach for the synthesis of sulfonyl fluorides, which have widespread applications in many fields, in particular in the context of chemical biology and drug development. Here, we report the first investigation of FSO2 radical generation under electrochemical conditions, and the establishment of a new and facile approach for the synthesis of β‐keto sulfonyl fluorides via oxo‐fluorosulfonylation of alkynes with sulfuryl chlorofluoride as the radical precursor and air as the oxidant. This electrochemical protocol is amenable to access two different products (β‐keto sulfonyl fluorides or α‐chloro‐β‐keto sulfonyl fluorides) with the same reactants. The β‐keto sulfonyl fluoride products can be utilized as useful building blocks in the synthesis of various derivatives and heterocycles, including the first synthesis of an oxathiazole dioxide compound. Furthermore, some β‐keto sulfonyl fluorides and derivatives exhibited notably potent activities against Bursaphelenchus xylophilus and Colletotrichum gloeosporioides.
Enantioselective Synthesis of Silicon‐Stereogenic Monohydrosilanes by Rhodium‐Catalyzed Intramolecular Hydrosilylation
Authors: Huang Yu‐Hao , Wu Yichen , Zhu Zile , Zheng Sujuan , Ye Zihang , Peng Qian , Wang Peng 
Published: November 2021

AbstractEnantiopure monohydrosilanes are versatile chiral reagents for alcohol resolution and mechanistic investigation. Herein, we have demonstrated the asymmetric synthesis of monohydrosilanes via an intramolecular hydrosilylation strategy. This protocol is suitable for the synthesis of five‐ and six‐membered cyclic monohydrosilanes, including a class of chiral oxasilacycles, with excellent diastereo‐, regio‐, and enantioselectivities. Notably, the catalyst loading could be reduced to 0.1 mol % which makes this one of the most efficient methods to access chiral monohydrosilanes. Mechanistic studies and DFT calculations indicate this Rh‐catalyzed intramolecular asymmetric hydrosilylation reaction might proceed via a Chalk–Harrod mechanism, and the enantio‐determining step was predicted to be oxidative addition of Si−H bond.
Structural characterization of PVDF/PVA polymer blend film doped with different concentration of NiO NPs for photocatalytic degradation of malachite green dye under visible light
Authors: Ismail Asmaa M. , Nasr Rabab A. 
Published: November 2021

AbstractStructural, optical and photodegradation performance of PVDF/PVA polymer blend doped with different concentration of NiO NPs were studied using casting technique method. The effect of adding NiO NPs on PVDF/PVA are investigated using X‐ray Diffraction (XRD), High Resolution Transmission Electron Microscope (HRTEM), Fourier Transform Infrared–Attenuated Total Reflection (FTIR–ATR), Ultraviolet–Visible Spectroscopy (UV–Vis), and High Resolution Scanning Electron Microscope (HRSEM). XRD results showed that the addition of NiO NPs increase the crystallinity of PVDF/PVA. The appearance and shifting of bands in FTIR–ATR indicate the structural change in the PVDF/PVA with adding NiO NPs combined with decrease in the band gap of nanocomposite films compared to pure blend in UV–Vis confirmed the incorporation of NiO NPs in PVDF/PVA. HRTEM shows the size of NiO NPs ranges from 3 to 10 nm which is agreed with that calculated from Scherrer equation. HRSEM shows a change in surface morphology of nanocomposite sample. Malachite green dye as a textile wastewater pollutant model was chosen to assess the photocatalytic degradation efficiency of PVDF/PVA/NiO NPs. Gradual rising of the weight % of NiO in the prepared films results in higher photocatalytic efficiencies. Photocatalytic activity of PVDF/PVA/7% NiO NPs was 95.4% degradation of malachite green dye at pH 9, 3 g/L film weight and 300 min visible light irradiation. Photocatalytic degradation reaction for malachite green dyes is compatible with Pseudo first‐order kinetic model. Reusability results affirm a low decrease in photocatalytic performance after five runs makes the nanocomposite suitable for applications where reusability is a significant core factor.
Shedding light on the Sudanese Dark Ages: Geophysical research at Old Dongola, a city‐state of the Funj period (16th–19th centuries)
Authors: Obłuski Artur , Herbich Tomasz , Ryndziewicz Robert 
Published: November 2021

AbstractThe article presents the results of magnetic and ground‐penetrating radar (GPR) research carried out in Old Dongola in northern Sudan in 2018 and 2020, within the framework of a project designed to investigate the transition from Christianity to Islam taking place in the capital of the Nubian kingdom of Makuria. The integrated datasets from the application of two geophysical methods, of which one is the standard magnetic method used on sites in the Nile Valley and the other ground‐penetrating radar, enhanced the archaeological interpretation, focused in this case on a reconstruction of the urban layout of the 16th–18th‐century Funj settlement within the walls of the Dongola Citadel. The magnetic method, the effectiveness of which has gone unquestioned with regard to the study of silt architecture in the Nile valley, was successful in mapping the general outline of the settlement on the Citadel hill and in the quarter north of the walls. The GPR survey (450‐MHz antenna) provided a much more detailed image of the street grid and was much more effective than the magnetic method in tracing the course of mud‐brick walls in a sandy matrix containing baked brick rubble. Verification of the geophysical results through the excavation of selected parts of the Citadel not only satisfied the objectives of the archaeological project, which was to establish the overall street and building layout in the research area, but also confirmed the effectiveness of the two prospection methods applied in combination and the potential of integrated research with the use of the GPR and magnetic methods for the study of mud‐brick and baked brick architecture on settlement sites in Sudan.
The centralFR0in the sloshing cluster Abell 795: Indications of mechanical feedback fromChandradata
Authors: Ubertosi Francesco , Gitti Myriam , Torresi Eleonora , Brighenti Fabrizio , Grandi Paola 
Published: November 2021

AbstractWe present a detailed study of the galaxy cluster Abell 795 and of its central Fanaroff‐Riley Type 0 (FR0) radio galaxy. From an archivalChandraobservation, we found a dynamically disturbed environment with evidences for sloshing of the intracluster medium. We argue that the environment alone cannot explain the compactness of the radio galaxy, as similar conditions are also found around extended sources. We identified a pair of putative X‐ray cavities in the proximity of the center: These could have been created in a past outburst of the FR0, and dragged away by the large‐scale gas movement. The presence of X‐ray cavities associated with a FR0 could open a new window on the study of jet power and feedback properties of this recently discovered class of compact radio galaxies.
Ab initio and semi‐empirical atomic structure calculations: Applications to the 5p‐6s transitions for the Mo II ion
Authors: Alkallas Fatemah H. , El Maati Lamia Abu , Ben Nessib Nabil , Dimitrijević Milan S. 
Published: November 2021

AbstractIn this work, we present two different methods for calculation of the atomic structure for atoms and ions. The first one is the Hartree‐Fock pseudo‐Relativistic method which can be ab initio where we calculate the atomic parameters theoretically by using, for example, the first three programs of the Cowan (CW) atomic structure code: RCN, RCN2, and RCG. We can also use it semi‐empirically by using the fourth CW program RCE and fitting the purely theoretical energy levels with experimental data taken for example from the NIST database. The second one is the Thomas‐Fermi‐Dirac‐Amaldi method which can be ab initio where we calculate the atomic parameters theoretically by using, for example, the SUPERSTRUCTURE (SS) or the AUTOSTRUCTURE (AS) atomic structure codes. We can also use it semi‐empirically by using the Term Energy Corrections in SS or the Level Energy Corrections in SS or AS atomic structure codes. As an application of using these methods, we calculate energy levels, oscillator strengths, and transition probabilities for the 5p‐6s transitions for the Mo II ion using ab initio and semi‐empirical methods with the CW and AS atomic structure codes.
Comparing National Regulatory Processes for Safe Drinking Water
Authors: Crawford‐Brown Douglas , Raucher Robert , Carpenter Adam T. 
Published: November 2021

Key TakeawaysSetting guidelines and standards helps form a framework for providing safe, reliable drinking water, a prevalent concern throughout the world.The regulatory processes of seven nations, including the United States, were compared to determine the best practices and identify areas needing improvement.An assessment consisting of eight attributes was used to examine these nations’ steps in establishing and maintaining drinking water regulations.
Urinary phenylethylamine metabolites as potential markers for sports drug testing purposes
Authors: Krombholz Sophia , Thomas Andreas , Piper Thomas , Lagojda Andreas , Kühne Dirk , Thevis Mario 
Published: November 2021

AbstractThe misuse of 2‐phenylethylamine (PEA) in sporting competitions is prohibited by the World Anti‐Doping Agency. As it is endogenously produced, a method is required to differentiate between naturally elevated levels of PEA and the illicit administration of the drug. In 2015, a sulfo‐conjugated metabolite [2‐(2‐hydroxyphenyl)acetamide sulfate (M1)] was identified, and pilot study data suggested that the ratio M1/PEA could be used as a marker indicating the oral application of PEA. Within this project, the required reference material of M1 was synthesized, single and multiple dose elimination studies were conducted and 369 native urine samples of athletes were analyzed as a reference population. While the oral administration of only 100 mg PEA did not affect urinary PEA concentrations, an increase in urinary concentrations of M1 was observed for all volunteers. However, urinary concentrations of both PEA and M1 showed relatively large inter‐individual differences and establishing a cut‐off‐level for M1/PEA proved difficult. Consequently, a second metabolite, phenylacetylglutamine, was considered. Binary logistic regression demonstrated a significant (P < 0.05) correlation of the urinary M1 and phenylacetylglutamine concentrations with an oral administration of PEA, suggesting that assessing both analytes can assist doping control laboratories in identifying PEA misuse.
Teaching histology and anatomy online during the COVID‐19 pandemic
Authors: Saverino Daniele , Marcenaro Emanuela , Zarcone Daniela 
Published: November 2021

AbstractThe aim of this study is to analyze differences in participation, and in the results obtained in the anatomy and histology exams, over two academic years of the Sport Sciences degree course. During the first semester of the academic year 2019/2020 both the lectures and the exam took place face‐to‐face, while during the academic year 2020/2021 everything was done online. Statistical analysis revealed that the online modality was especially advantageous for the anatomy exam. Students' opinions were also assessed through a short questionnaire. The results showed that teachers involved themselves in both groups. Students needed to interact socially with teachers and colleagues and to ask them questions. Even if the differences were not significant, the difference was greater for face‐to‐face students in most comparisons. Finally, the most common methods of peer communication were by social media.
Zoom‐fwd: Efficient technique for 3D gestual interaction with distant and occluded objects in virtual reality
Authors: Messaci Assia , Zenati Nadia , Belhocine Mahmoud , Otmane Samir 
Published: November 2021

AbstractIn the last decade, there has been an extraordinary acceleration in immersive technologies, including virtual reality (VR) and augmented reality (AR). The VR interfaces have widely explored various 3D interaction‐based approaches. 3D interaction is one of the main features of any VR system. However, the problems while selecting and manipulating distant and occluded 3D virtual objects in VR are still unresolved and suffer from a lack of precision and accuracy. To interact with VR/AR systems, various devices such as VR headsets or gloves are used. These devices are not very reliable yet; in fact they are inconvenient and invasive to a person's comfort. Currently, the natural user interfaces (NUIs) are increasingly introduced in human computer interaction (HCI) systems as gestures recognition, which prove to be very useful in the improvement of the user engagement and presence sensing. More particularly, they provide more user‐friendly and nonintrusive 3D interaction methods and techniques. In this article, the Zoom‐fwd, which is an efficient 3D interaction technique is presented. The proposed technique uses gesture recognition for different 3D interaction tasks like selection and manipulation. This new approach allows an efficient interaction with distant and occluded objects, while providing a precise selection, even when the environment is crowded. The Zoom‐fwd technique is a software solution for a number of hardware and software problems. A user study is conducted to determine whether the proposed technique is more suitable when performing interaction tasks. The results show that the Zoom‐fwd technique provides effective interaction with distant and occluded objects, by improving the user task completion performance. In addition, this indicates that selection precision has been enhanced significantly with the Zoom‐fwd technique.
Conversion of E4 (E4=P4, As4, AsP3) by Ni(0) and Ni(I) Synthons – A Comparative Study
Authors: Haimerl Maria , Graßl Christian , Seidl Michael , Piesch Martin , Scheer Manfred 
Published: November 2021

AbstractThe reactivity of white phosphorus and yellow arsenic towards two different nickel nacnac complexes is investigated. The nickel complexes [(L1Ni)2tol] (1, L1=[{N(C6H3iPr2‐2,6)C(Me)}2CH]−) and [K2][(L1Ni)2(μ,η1 : 1‐N2)] (6) were reacted with P4, As4 and the interpnictogen compound AsP3, respectively, yielding the homobimetallic complexes [(L1Ni)2(μ‐η2,κ1:η2,κ1‐E4)] (E=P (2 a), As (2 b), AsP3 (2 c)), [(L1Ni)2(μ,η3 : 3‐E3)] (E=P (3 a), As (3 b)) and [K@18‐c‐6(thf)2][L1Ni(η1 : 1‐E4)] (E=P (7 a), As (7 b)), respectively. Heating of 2 a, 2 b or 2 c also leads to the formation of 3 a or 3 b. Furthermore, the reactivity of these compounds towards reduction agents was investigated, leading to [K2][(L1Ni)2(μ,η2 : 2‐P4)] (4) and [K@18‐c‐6(thf)3][(L1Ni)2(μ,η3 : 3‐E3)] (E=P (5 a), As (5 b)), respectively. Compound 4 shows an unusual planarization of the initial Ni2P4‐prism. All products were comprehensively characterized by crystallographic and spectroscopic methods.
H2S Dosimetry by CuO: Towards Stable Sensors by Unravelling the Underlying Solid‐State Chemistry
Authors: Werner Sebastian , Glaser Clarissa , Kasper Thomas , Lê Trung Nghia Nguyên , Gross Silvia , Smarsly Bernd M. 
Published: November 2021

AbstractThe precise detection of the toxic gas H2S requires reliable sensitivity and specificity of sensors even at minute concentrations of as low as 10 ppm, the value corresponding to typical exposure limits. CuO can be used for H2S dosimetry, based on the formation of conductive CuS and the concomitant significant increase in conductance. In theory, at elevated temperature the reaction is reversed and CuO is formed, ideally enabling repeated and long‐term use of one sensor. Yet, the performance of CuO tends to drop upon cycling. Utilizing defined CuO nanorods we thoroughly elucidated the associated detrimental chemical changes directly on the sensors, by Raman and electron microscopy analysis of each step during sensing (CuO→CuS) and regeneration (CuS→CuO) cycles. We find the decrease in the sensing performance is mainly caused by the irreversible formation of CuSO4 during regeneration. The findings allowed us to develop strategies to reduce CuSO4 formation and thus to substantially maintain the sensing stability even for repeated cycles. We achieved CuO‐based dosimeters possessing a response time of a few minutes only, even for 10 ppm H2S, and prolonged life‐time.
Ruthenium‐ and Copper‐Catalyzed Propargylic Substitution Reactions of Propargylic Alcohol Derivatives with Hydrazones
Authors: Liu Shiyao , Tanabe Yoshiaki , Kuriyama Shogo , Sakata Ken , Nishibayashi Yoshiaki 
Published: November 2021

AbstractInvited for the cover of this issue are Ken Sakata, Yoshiaki Nishibayashi, and co‐workers at The University of Tokyo and Toho University. The image depicts the propargylic substitution reaction of a propargylic alcohol with an N‐monosubstituted hydrazone, where the nucleophilicity of the hydrazone is controlled by the choice of catalytic system. Read the full text of the article at 10.1002/chem.202103287.
Iterative Process Design with Surrogate‐Assisted Global Flowsheet Optimization
Authors: Janus Tim , Engell Sebastian 
Published: November 2021

AbstractFlowsheet optimization is an important part of process design where commercial process simulators are widely used, due to their extensive library of models and ease of use. However, the application of a framework for global flowsheet optimization upon them is computationally expensive. Based on machine learning methods, we added mechanisms for rejection and generation of candidates to a framework for global flowsheet optimization. These extensions halve the amount of time needed for optimization such that the integration of the framework in a workflow for iterative process design becomes applicable.