bluuebunny/crossref_metadata_2025_split huggingface dataset:
Synthesis of LiNi0.6Co0.2Mn0.2O2 Using Supercritical Carbon Dioxide as a Cathode Material for Lithium‐Ion Batteries
Authors: Liu Hongting , Ho Chan Ka , Malik Monu , Azimi Gisele 
Published: December 2022

AbstractA supercritical carbonation method for the preparation of lithium‐ion battery precursor (Ni0.6Co0.2Mn0.2CO3) is proposed. With appropriate selection of reaction temperature, pressure and pH, a desirable stoichiometry of transition metal ratio (6 : 2 : 2) can be achieved. The precursor synthesis time plays a significant role in the battery performance as the transition metal ion distributions become more uniform with increasing reaction time. This results in a more stable layered structure, lower cation mixing level, higher electrochemical reversibility, and lower impedance. The battery made of the precursor prepared under the best synthesis conditions can achieve a discharge capacity of 174.2 mAh g−1 in the first cycle and a capacity retention of 93.0 % after 50 cycles using a current density of 60 mA g−1. This study proves the feasibility of using supercritical carbon dioxide as the reagent for the coprecipitation of lithium‐ion battery precursor Ni0.6Co0.2Mn0.2CO3. Furthermore, this method can possibly be applied to the synthesis of other carbonate‐based materials.
An end‐to‐end deep learning approach for Raman spectroscopy classification
Authors: Zhou Mengfei , Hu Yinchao , Wang Ruizhen , Guo Tian , Yu Qiqing , Xia Luyue , Sun Xiaofang 
Published: December 2022

AbstractRaman spectroscopy has numerous advantages as a means of analyzing materials and is widely used in petrochemical, material, food, biological, medical, and other fields. Its analysis process is fast, nondestructive, and requires no prepreparation. Meanwhile, the research on applying machine learning methods in Raman spectral recognition is becoming increasingly popular. In this study, an end‐to‐end deep learning method called deep residual shrinkage‐VGG (DRS‐VGG) is proposed, which is able to match Raman spectral features with model structure and reduces the reliance on feature engineering. The addition of identity shortcut and soft thresholding in the model eliminates redundant signals to achieve end‐to‐end spectral identification. The effectiveness of the proposed model is verified in three subsets of the RRUFF Raman database and bacterial Raman dataset from different perspectives without data augmentation, and the recognition accuracy is 97.84%, 92.81%, and 95.08%, respectively. Compared with other methods, the proposed DRS‐VGG model achieved a significant improvement in speed or accuracy. The model's understanding of the spectra is visualized by the gradient‐weighted class activation mapping (Grad‐CAM), which explains the excellent classification performance. Additionally, the weight pruning technique is used to achieve model compression and improve recognition accuracy by shrinking the weights and fine‐tuning the biases.
Dinitrogen Activation in the Gas Phase: Spectroscopic Characterization of C−N Coupling in the V3C++N2Reaction
Authors: Li Zi‐Yu , Horn Francine , Li Yao , Mou Li‐Hui , Schöllkopf Wieland , Chen Hui , He Sheng‐Gui , Asmis Knut R. 
Published: December 2022

AbstractWe report on cluster‐mediated C−N bond formation in the gas phase using N2as a nitrogen source. The V3C++N2reaction is studied by a combination of ion‐trap mass spectrometry with infrared photodissociation (IRPD) spectroscopy and complemented by electronic structure calculations. The proposed reaction mechanism is spectroscopically validated by identifying the structures of the reactant and product ions. V3C+exhibits a pyramidal structure ofC1‐symmetry. N2activation is initiated by adsorption in an end‐on fashion at a vanadium site, followed by spontaneous cleavage of the N≡N triple bond and subsequent C−N coupling. The IRPD spectrum of the metal nitride product [NV3(C=N)]+exhibits characteristic C=N double bond (1530 cm−1) and V−N single bond (770, 541 and 522 cm−1) stretching bands.
Origin of Stereoselectivity in SE2′ Reactions of Six‐membered Ring Oxocarbenium Ions
Authors: Remmerswaal Wouter A. , Hansen Thomas , Hamlin Trevor A. , Codée Jeroen D. C. 
Published: December 2022

AbstractOxocarbenium ions are key reactive intermediates in organic chemistry. To generate a series of structure‐reactivity‐stereoselectivity principles for these species, we herein investigated the bimolecular electrophilic substitution reactions (SE2′) between allyltrimethylsilane and a series of archetypal six‐membered ring oxocarbenium ions using a combined density functional theory (DFT) and coupled‐cluster theory approach. These reactions preferentially proceed following a reaction path where the oxocarbenium ion transforms from a half chair (3H4 or 4H3) to a chair conformation. The introduction of alkoxy substituents on six‐membered ring oxocarbenium ions, dramatically influences the conformational preference of the canonical 3H4 and 4H3 conformers, and thereby the stereochemical outcome of the SE2′ reaction. In general, we find that the stereoselectivity in the reactions correlates to the “intrinsic preference” of the cations, as dictated by their shape. However, for the C5‐CH2OMe substituent, steric factors override the “intrinsic preference”, showing a more selective reaction than expected based on the shape of the ion. Our SE2′ energetics correlate well with experimentally observed stereoselectivity, and the use of the activation strain model has enabled us to quantify important interactions and structural features that occur in the transition state of the reactions to precisely understand the relative energy barriers of the diastereotopic addition reactions. The fundamental mechanistic insight provided in this study will aid in understanding the reactivity of more complex glycosyl cations featuring multiple substituents and will facilitate our general understanding of glycosylation reactions.
Exploiting Coordination Behavior of 7‐Azaindole for Mechanistic Investigation of Chan‐Lam Coupling and Application to 7‐Azaindole Based Pharmacophores
Authors: Mondal Krishanu , Mukhopadhyay Narottam , Sengupta Arunava , Roy Tanumay , Das Parthasarathi 
Published: December 2022

AbstractMultiple spectroscopic techniques, along with single‐crystal X‐ray analysis, have been used to reveal the detailed structural and electronic information on reaction intermediates of a new copper(II)‐DBU catalytic system for the N‐arylation of 7‐Azaindole. The reaction mixture of Chan‐Lam cross‐coupling yields two dimeric copper(II)‐7‐azaindole complexes, including one attached with DBU, prior to adding arylboronic acid and are confirmed structurally and spectroscopically. A suitable mechanism has been proposed using the dimeric copper(II) complex as a catalyst for the coupling reactions. The role of DBU as a base and also as an auxiliary ligand in the course of the reaction has been established. The transmetalated monomeric aryl‐copper(II) species generated from the dimeric unit is oxidized by another equivalent of copper(II) to yield an aryl‐copper(III) intermediate for facile N‐arylation, which has been authenticated with UV‐vis spectroscopy. The regeneration of the copper(II)‐catalyst by aerial oxidation of colorless copper(I) species (generated via reductive elimination and disproportionation step) is confirmed by mass and absorption spectroscopy. Detailed DFT and TD‐DFT calculations help to rationalize the proposed reaction intermediates and their corresponding electronic transitions. Moreover, the confirmation of copper(I)‐7‐azaindole intermediate via HRMS reaffirmed the involvement of Cu(II)/Cu(III)/Cu(I) species in the Chan‐Lam type of coupling. A medicinally‐important 7‐azaindole‐based SHP2 inhibitor has been synthesized via sequential arylation.
Diverse Cooperative Reactivity at a Square Planar Aluminium Complex and Catalytic Reduction of CO2
Authors: Shaves Chloe L. , Villegas‐Escobar Nery , Clark Ewan R. , Riddlestone Ian M. 
Published: December 2022

AbstractThe use of a sterically demanding pincer ligand to prepare an unusual square planar aluminium complex is reported. Due to the constrained geometry imposed by the ligand scaffold, this four‐coordinate aluminium centre remains Lewis acidic and reacts via differing metal‐ligand cooperative pathways for activating ketones and CO2. It is also a rare example of a single‐component aluminium system for the catalytic reduction of CO2to a methanol equivalent at room temperature.
Laser‐Assisted Scalable Pore Fabrication in Graphene Membranes for Blue‐Energy Generation
Authors: Yadav Sharad Kumar , D Manikandan , Singh Chob , Kumar Mukesh , G Aswathy , Ramaprabhu Sundara , Nandigana Vishal V. R. , Nayak Pramoda K. 
Published: December 2022

AbstractThe osmotic energy from a salinity gradient (i. e. blue energy) is identified as a promising non‐intermittent renewable energy source for a sustainable technology. However, this membrane‐based technology is facing major limitations for large‐scale viability, primarily due to the poor membrane performance. An atomically thin 2D nanoporous material with high surface charge density resolves the bottleneck and leads to a new class of membrane material the salinity gradient energy. Although 2D nanoporous membranes show extremely high performance in terms of energy generation through the single pore, the fabrication and technical challenges such as ion concentration polarization make the nanoporous membrane a non‐viable solution. On the other hand, the mesoporous and micro porous structures in the 2D membrane result in improved energy generation with very low fabrication complexity. In the present work, we report femtosecond (fs) laser‐assisted scalable fabrication of μm to mm size pores on Graphene membrane for blue energy generation for the first time. A remarkable osmotic power in the order of μW has been achieved using mm size pores, which is about six orders of magnitudes higher compared to nanoporous membranes, which is mainly due to the diffusion‐osmosis driven large ionic flux. Our work paves the way towards fs laser‐assisted scalable pore creation in the 2D membrane for large‐scale osmotic power generation.
Biofouling of a unionid mussel by dreissenid mussels in nearshore zones of the Great Lakes
Authors: Larson James H. , Bailey Sean W. , Evans Mary Anne 
Published: December 2022

AbstractIn North America, native unionid mussels are imperiled due to factors such as habitat degradation, pollution, and invasive species. One of the most substantial threats is that posed by dreissenid mussels, which are invasive mussels that attach to hard substrates including unionid shells and can restrict movement and feeding of unionids. This dreissenid mussel biofouling of unionids varies spatially in large ecosystems, such as the Great Lakes, with some areas having low enough biofouling to form effective refugia where unionid mussels might persist. Here, we measured biofouling on mussels suspended in cages over the growing season (generally first week in June to last week of August) over 3 years in nearshore areas in Lake Erie (2014–2016), Lake Michigan (Grand Traverse Bay, 2015 and Green Bay, 2016), and Lake Huron (2015). Biofouling varied substantially by years within Lake Erie, with increasingly higher biofouling rates each year. Although dreissenid mussels are present throughout these lakes, we observed very low biofouling in Grand Traverse Bay (Lake Michigan) and Saginaw Bay (Lake Huron), with no dreissenid mussels in 8 of 9 sites across these two bays. Sampling in the rivermouth of the Fox River (Wisconsin) and the Maumee River (Ohio) both showed very high biofouling in areas adjacent to the outlet of these tributaries into Green Bay and Maumee Bay (Lake Erie), respectively. These watersheds are dominated by agriculture, and we would expect high growth of primary producers (i.e., mussel food) and primary consumers (unionids and zebra mussels) in these areas compared to the other sampled bays or the open waters of the Great Lakes.
Species‐specific environmental DNA analysis of the index species in soil ecosystem,Allonychiurus kimi(Collembola: Onychiuridae)
Authors: Lee Yun‐Sik , Jung Minhyung , Wee June , Kim Yongeun , Lee Doo‐Hyung , Lee Dong‐Sung , Kim Taewoo , Cho Kijong , Sim Cheolho 
Published: December 2022

AbstractCollembola are abundant and have significant roles in the soil ecosystem. Therefore, the phenotypic endpoints of Collembola population or community have been used as an effective bioindicator for assessing soil quality. Since the identification and counting the collembolans in the soil is a laborious and costly procedure, environmental DNA (eDNA)‐based biomonitoring was proposed as an analysis tool of collembolan species found in the soil. In this study, standard primer sets for the species‐specific eDNA analysis usingAllonychiurus kimi, a soil bioindicator species was selected. Then, the primers were tested for specificity and sensitivity from the soil samples. Two different eDNA samples were tested: (1) eDNA samples were extracted from the soil withA. kimiindividuals (intra‐organismal eDNA). (2) The samples from the soil withoutA. kimiindividuals (extra‐organismal eDNA). The two primers were confirmed in their sensitivity and specificity to the two types of eDNA samples selected.Ct‐values from both intra‐ and extra‐organismal eDNA showed the significant correlations to the number of inoculatedA. kimi(adj.R2 = 0.7453–0.9489). These results suggest that in excretion, egg, and other exuviae had a significant effect on eDNA analysis from soil samples taken. Furthermore, our results suggest that environmental factors should be considered when analyzing eDNA collected from soil.
Bidentate Pyridyl‐Amido Hafnium Catalysts for Copolymerization of Ethylene with 1‐Octene and Norbornene
Authors: Zhang Zhao , Wang Quan , Jiang Hui , Chen Ao , Zou Chen 
Published: December 2022

AbstractPolyolefin elastomers (POEs) and cyclic olefin copolymers (COCs) are high‐performance polyolefin materials of wide interest. It is crucial to develop low‐cost and high‐performance transition metal catalysts to prepare these polyolefin materials. In this contribution, we designed and synthesized a series of bidentate pyridyl‐amido hafnium catalysts and used them in ethylene polymerization and copolymerization with comonomers including 1‐octene and norbornene. These catalysts exhibited high activities of up to 16.3×106 g mol−1 h−1 and produced polyethylene with a high molecular weight of up to 24.5×104 g mol−1 in ethylene polymerization at 150 °C. More importantly, these catalysts produced ethylene/1‐octene copolymers with incorporation of up to 13.7 mol % and molecular weight of up to 72.7×104 g mol−1, and prepared ethylene/norbornene copolymers with incorporation of up to 50.3 mol %, along with glass transition temperature of up to 184.3 °C and molecular weight of up to 187.6×104 g mol−1. The ease of synthesis, high versatility and great copolymerization properties of these hafnium catalysts make them highly attractive for future studies.
Nickel‐Catalyzed Electrochemical Synthesis of (Hetero)Aryl Trifluoromethyl Selenides
Authors: Krykun Serhii , Durandetti Muriel 
Published: December 2022

AbstractA convenient and efficient approach for the construction of aryl trifluoromethyl selenoethers from aryl iodides under mild conditions is reported. Electrochemical activation of stable and inexpensive NiBr2bipy (bipy – bipyridine) complex instead of labile Ni(COD)2(COD – cyclooctadiene) catalyst. [NMe4][SeCF3] is employed as shelf‐stable source of SeCF3fragment. The reaction tolerates a wide range of substrates, including modification of drug‐like molecules. Cyclic voltammetry studies allow insight into the reaction mechanism.
Flow injection analysis of ranitidine based on derivatization reaction producing 2‐Methylfuran cation as a sensitive and selective amperometric detector
Authors: Berisha Liridon , Jashari Granit , Veseli Vullnet , Shabani Egzontina , Lushaj Florentin , Maxharraj Fatjon , Maloku Arsim 
Published: December 2022

AbstractA new electrochemical sensor in a flow injection system is developed for the determination of ranitidine in pharmaceutical formulations. The method is based on the deamination reaction of ranitidine in an acidic environment in the presence of nitrite ions producing the electroactive species 2‐methylfuran and releasing nitrosamine [1]. A wide linear range of ranitidine from 4.4 to 6000 mg L−1, with correlation coefficient R2 = 0.996 and the detection limit 1.3 mg L−1 was obtained. The method has been applied in tablet analysis and ampoules; the results are within the confidence limits with 95 % reliability compared to the reference method with HPLC.
Stimulation of ACE inhibitory and improving α‐amylase and α‐glucosidase and antioxidant activities of semi‐prepared and dry soup by incorporating with date kernel powder
Authors: Mousavi Maryam , Fadaei Vajiheh , Akbari‐adergani Behrouz 
Published: December 2022

AbstractDate kernel as a functional food component has a special importance due to its rich nutritional profile, low price, and ease of access. For this, in this research, the sub‐product was used for formulation of semi‐prepared dry soup (SPDS); the effect of adding 0 (S1 = control), 2 (S2), and 4 (S3) %w/w date kernel powder (DKP) on physicochemical, nutritional, and organoleptic properties and beneficial effects of SPDS samples were evaluated. The results revealed that S2 and S3 samples were different from the control sample in some physicochemical properties so that viscosity increased 1.27 and 1.52 times and a* raised 5.6 and 8.5 times, respectively, while L* decreased 0.94 and 0.88 times and b* reduced 0.92 and 0.8 times, respectively. The nutritional properties of S2 and S3 samples compared with the control sample improved. Also, differences were observed in the beneficial effects of S2 and S3 compared with the control sample as total polyphenol content (TPC) increased 1.06 and 1.11 times, respectively (p < .05); antioxidant activities (AA) of S2 and S3 samples were 8.04 and 6.01 mg/ml and angiotensin‐converting enzyme (ACE) inhibitory activities were measured to be 8.2 and 7.86 mg/ml, respectively; also, α‐amylase and α‐glucosidase inhibitory activities of S2 and S3 samples were observed 4.48% and 5.70%, and 4.59% and 6.36%, respectively. From the organoleptic aspect, S3 had the highest acceptability. Generally, it is concluded that with the addition of DKP (maximally 4%w/w) to SPDS formulation, a functional soup could be produced considering the rich nutritional profile of DKP.
Analysis of dissipative non‐Newtonian magnetic polymer flow from a curved stretching surface with slip and radiative effects
Authors: Gnaneswara Reddy M. , Tripathi D. , Anwar Bég O. 
Published: December 2022

AbstractThe convective–radiative magnetohydrodynamic non‐Newtonian second‐grade fluid boundary layer flow from a curved stretching surface has been scrutinized in the present study. The Reiner–Rivlin second‐grade viscoelastic model is deployed which provides a good approximation for certain magnetic polymers. High temperature invokes the presence of radiative heat transfer, which is simulated with the Rosseland diffusion approximation. Viscous dissipation and Joule heating are also featured in the model and hydrodynamic (velocity) slip at the wall is also incorporated in the boundary conditions. The emerging nonlinear coupled dimensionless transport equations are solved with a Runge–Kutta method and a shooting numerical scheme. The influence of emerging multiphysical flow parameters on the dimensionless profiles is examined with the help of plots for comparative analysis of both non‐Newtonian fluid and Newtonian fluid. The numerical solutions are validated for special cases with existing works. The velocity declines for a higher magnetic field, whereas the reverse trend is noted for the temperature function. The augmentation in the thermal field is noted with increments in radiation parameters. Furthermore, the fluid temperature of the second‐grade fluid is higher with increasing Brinkmann number. The wall slip induces deceleration. Contour plots for streamlines and isotherms are also visualized and analyzed.
Feasibility test of a sapphire cryoprobe with optical monitoring of tissue freezing
Authors: Dolganova Irina N. , Zotov Arsen K. , Safonova Larisa P. , Aleksandrova Polina V. , Reshetov Igor V. , Zaytsev Kirill I. , Tuchin Valery V. , Kurlov Vladimir N. 
Published: December 2022

AbstractThis article describes a sapphire cryoprobe as a promising solution to the significant problem of modern cryosurgery that is the monitoring of tissue freezing. This probe consists of a sapphire rod manufactured by the edge‐defined film‐fed growth technique from Al2O3 melt and optical fibers accommodated inside the rod and connected to the source and the detector. The probe's design enables detection of spatially resolved diffuse reflected intensities of tissue optical response, which are used for the estimation of tissue freezing depth. The current type of the 12.5‐mm diameter sapphire probe cooled down by the liquid nitrogen assumes a superficial cryoablation. The experimental test made by using a gelatin‐intralipid tissue phantom shows the feasibility of such concept, revealing the capabilities of monitoring the freezing depth up to 10 mm by the particular instrumentation realization of the probe. This justifies a potential of sapphire‐based instruments aided by optical diagnosis in modern cryosurgery.
Schwarz P‐surface via isolated sp2 carbon heptagons: Design and properties
Authors: Ignatchenko Alexey V. , Willower Jacob P. 
Published: December 2022

AbstractDescribed are the first two molecular designs of the triply periodic Schwarz P surface using merely the Schläfli t{3,7} pattern of sp2‐hybridized carbon atoms. Each atom is exactly part of one heptagon and two hexagon rings so that two heptagons do not share the same edge or vertex. Such pattern, called hyperbolic soccer ball obeys the isolated‐heptagon rule with the minimum possible number of hexagons between heptagons similar to the isolation of pentagons from hexagons in the C60 fullerene. Both of the designed P surfaces are unbalanced, that is, they have two unequal sides, and belong to space groups P432 of the cubic system, and P4/ncc of the tetragonal system, respectively. Unit cells have a multiple of 24 heptagons similar to the only one previously known in literature Schwarzite with the hyperbolic soccer ball pattern—the D surface of Vanderbilt and Tersoff. The geometry of the periodic structures and unit cell parameters were fully optimized by DFT calculations using CASTEP software with PBE and PBESOL functionals under generalized gradient approximation. The effect of P and D surface dilution by hexagons on the calculated density, elastic and electronic properties is discussed.
Measurement invariance of the Mental Health Continuum‐Short Form across US military veteran and civilian adults
Authors: Ghosh Arpita , Joo Sean , Harris Taylor P. , Harosh Itzik 
Published: December 2022

AbstractObjectiveRecent research has suggested that mental health is not only the absence of mental illness but includes aspects of well‐being. One common psychological assessment used to assess dimensions of well‐being is the Mental Health Continuum‐Short Form (MHC‐SF). The MHC‐SF is a 14‐item measure that assesses emotional, psychological, and social well‐being. The purpose of this study was to assess measurement invariance of the MHC‐SF across US military veterans and civilians.MethodFirst, we examined the factor structure of the MHC‐SF separately for veterans (n = 418) and civilians (n = 411). We then conducted multiple group confirmatory factor analysis (MG‐CFA) to assess measurement invariance for the two groups.ResultsFindings suggested there were three latent factors representing emotional, social, and psychological well‐being. Results from MG‐CFA suggested that the MHC‐SF is invariant across veterans and civilians.ConclusionResearchers and practitioners can administer the MHC‐SF with both groups.