bluuebunny/crossref_metadata_2025_split huggingface dataset:
Disorder Dynamics in Battery Nanoparticles During Phase Transitions Revealed by Operando Single‐Particle Diffraction
Authors: Huang Jason J. , Weinstock Daniel , Hirsh Hayley , Bouck Ryan , Zhang Minghao , Gorobtsov Oleg Yu. , Okamura Malia , Harder Ross , Cha Wonsuk , Ruff Jacob P. C. , Meng Y. Shirley , Singer Andrej 
Published: February 2022

AbstractStructural and ion‐ordering phase transitions limit the viability of sodium‐ion intercalation materials in grid scale battery storage by reducing their lifetime. However, the combination of phenomena in nanoparticulate electrodes creates complex behavior that is difficult to investigate, especially on the single‐nanoparticle scale under operating conditions. In this work, operando single‐particle X‐ray diffraction (oSP‐XRD) is used to observe single‐particle rotation, interlayer spacing, and layer misorientation in a functional sodium‐ion battery. oSP‐XRD is applied to Na2/3[Ni1/3Mn2/3]O2, an archetypal P2‐type sodium‐ion‐positive electrode material with the notorious P2‐O2 phase transition induced by sodium (de)intercalation. It is found that during sodium extraction, the misorientation of crystalline layers inside individual particles increases before the layers suddenly align just prior to the P2‐O2 transition. The increase in the long‐range order coincides with an additional voltage plateau signifying a phase transition prior to the P2‐O2 transition. To explain the layer alignment, a model for the phase evolution is proposed that includes a transition from localized to correlated Jahn–Teller distortions. The model is anticipated to guide further characterization and engineering of sodium‐ion intercalation materials with P2‐O2 type transitions. oSP‐XRD, therefore, opens a powerful avenue for revealing complex phase behavior in heterogeneous nanoparticulate systems.
Insight into the Mechanism of Axial Ligands Regulating the Catalytic Activity of Fe–N4 Sites for Oxygen Reduction Reaction
Authors: Zhao Kuang‐Min , Liu Suqin , Li Yu‐Yang , Wei Xianli , Ye Guanying , Zhu Weiwei , Su Yuke , Wang Jue , Liu Hongtao , He Zhen , Zhou Zhi‐You , Sun Shi‐Gang 
Published: February 2022

AbstractIdentifying the actual structure and tuning the catalytic activity of Fe–N4‐based moieties, well‐recognized high‐activity sites in the oxygen reduction reaction (ORR) are challenging problems. Herein, by using poly(iron phthalocyanine) (PFePc) as an Fe–N4‐based model electrocatalyst, a mechanistic insight into the effect of axial ligands on the ORR catalytic activity of Fe–N4 is provided and it is revealed that the ORR activity of Fe–N4 sites with OH desorption as a rate‐determining step is related to the energy level gap between the OH pxpy and Fe 3, which can be tuned by regulating the field strength of the axial ligands. Thus, PFePc coordinated with a weak‐field ligand I− (PFePc‐I) with a low energy level of Fe 3 exhibits high activity evidenced by an ORR half‐wave potential as high as 0.948 V versus RHE. This work develops a novel strategy for tuning the ORR activity of Fe–N4 and reveals the correlation between the electronic/geometric structure and catalytic activity of Fe–N4.
3D Printing Architecting Reservoir‐Integrated Anode for Dendrite‐Free, Safe, and Durable Zn Batteries
Authors: Zeng Li , He Hanna , Chen Haiyan , Luo Dan , He Jun , Zhang Chuhong 
Published: February 2022

AbstractThe growing demand for safe and renewable energy storage systems has driven the recent renaissance of Zn‐ion batteries (ZIBs). Nevertheless, the intrinsic drawbacks of inhomogeneous electric distribution and sluggish ion replenishment worsen the Zn dendrite issues that seriously impede their practical application. Herein, for the first time, a functional 3D printed reservoir‐integrated N‐doped carbon host (3DP‐NC) is designed to remodel the electric/ionic fields. The customized 3D printed structure equipped with regular micron‐sized holes induces reduced local current density and homogeneous electric distribution. The micron‐sized holes function as reservoirs to ensure unobstructed ion diffusion and quasi‐steady‐state ionic supplements. A N‐doping interfacial modification strategy is further employed to encourage a highly zincophilic surface, hence reducing the nucleation energy barrier and motivating uniform Zn nucleation. As a result, the Zn‐deposited 3DP‐NC electrode (3DP‐NC@Zn) affords dendrite‐free morphology and highly reversible Zn plating/stripping with an ultra‐small overpotential of 15.3 mV even at 10 mA cm−2. Additionally, these appealing features also endow the 3DP‐NC@Zn electrode with an outstanding lifespan over 380 h at 1 mA cm−2 and 1 mAh cm−2. The thrilling performance establishes a new roadmap that advances the development of dendrite‐free and durable metal batteries by exploiting this unique 3D printing technique.
Host–Guest Interlocked Complex Binder for Silicon–Graphite Composite Electrodes in Lithium Ion Batteries
Authors: Kim Jaemin , Choi Jewon , Park Kiho , Kim Sungchan , Nam Kwan Woo , Char Kookheon , Choi Jang Wook 
Published: February 2022

AbstractMaximizing the energy density of a lithium‐ion battery cell by increasing the silicon content in the silicon–graphite (Si–Gr) composite anode is an ongoing research topic that is receiving much attention. However, the paradoxical surface characteristics of Si and Gr make it challenging to uniformly distribute the electrode components and maintain their adhesion during cycling accompanied with the immense volume change of Si. Here, an amphiphilic, tightly interlocked host–guest complex binder composed of pyrene‐conjugated poly(acrylic acid) (Py‐PAA) and a hyperbranched γ‐cyclodextrin polymer (γ CDp) is reported. The pyrene unit ofPy‐PAAnot only endows enhanced affinity to the Gr surface but also serves as a guest molecule capable of interlocking with theγ CDphost. This highly effective host–guest interaction sustains the integrity of the electrode to enable superior cycling performance and rate capability for Si–Gr electrodes with commercial‐level areal capacity. This study shows that hierarchical, multifunctional supramolecular binders of two kinds can offer improved battery performance for emerging high‐capacity electrodes consisting of components with different surface characteristics compared to conventional binders of a single kind.
Entropically favoured through space charge transfer ‘lighted’ photosensitizing assemblies for ‘metal free’ regulated photooxidation of alcohols and aldehydes
Authors: Kaur Gurpreet , Kaur Harpreet , Kaur Mandeep , Kumar Manoj , Bhalla Vandana 
Published: February 2022

AbstractStrong acceptor‐weak acceptor system FN‐TPy has been designed and synthesized, which undergoes solvent dependent self‐assembly in mixed aqueous media to generate through space intermolecular charge transfer assemblies. The as‐prepared entropically favoured assemblies of FN‐TPy exhibit excellent photostability and photosensitizing properties in the assembled state to activate aerial oxygen for efficient generation of reactive oxygen species through Type‐I and Type‐II pathways. The FN‐TPy exhibits excellent potential for regulated oxidation of alcohols and aldehydes under mild reaction conditions (visible light irradiation, aqueous media, room temperature) using aerial oxygen as the ‘oxidant’. The present study demonstrates the potential of FN‐TPy assemblies to catalyse controlled oxidation of benzyl alcohol to benzoic acid.
Copper‐Promoted Cascade Radical Reaction of [60]Fullerene with Arylglyoxals and Further Derivatization
Authors: Lu Wen‐Qiang , Yin Zheng‐Chun , Liu Qing‐Song , Wang Guan‐Wu 
Published: February 2022

AbstractAn efficient cascade reaction of [60]fullerene (C60) with two molecules of arylglyoxals promoted by CuCl2 ⋅ 2H2O and 4‐dimethylaminopyridine has been exploited for the synthesis of epoxy‐bridged C60‐fused lactones, which contain a ketone moiety on the branched substituent. A plausible reaction mechanism involving the unusual addition radical to the carbonyl oxygens and rare 5‐endo‐trig cyclization is proposed to explain the formation of the epoxy‐bridged lactones. Further derivatizations based on the ketone and lactone moieties of the obtained products have also been explored. The assigned structures of the derived products have been unequivocally established by single‐crystal X‐ray crystallography. The application of the obtained fullerene products in perovskite solar cell devices has been demonstrated.
International Validation of the Erasmus Guillain–Barré Syndrome Respiratory Insufficiency Score
Authors: Doets Alex Y. , Walgaard Christa , Lingsma Hester F. , Islam Badrul , Papri Nowshin , Yamagishi Yuko , Kusunoki Susumu , Dimachkie Mazen M. , Waheed Waqar , Kolb Noah , Gorson Kenneth C. , Jacobs Bart C. ,   the IGOS Consortium
Published: February 2022

ObjectiveThis study aimed to validate the Erasmus Guillain–Barré Syndrome Respiratory Insufficiency Score in the International Guillain–Barré Syndrome Outcome Study cohort, and to improve its performance and region‐specificity.MethodsWe examined data from the first 1,500 included patients, aged ≥6 years and not ventilated prior to study entry. Patients with a clinical variant or mild symptoms were also included. Outcome was mechanical ventilation within the first week from study entry. Model performance was assessed regarding the discriminative ability (area under the receiver operating characteristic curve) and the calibration (observed vs predicted probability of mechanical ventilation), in the full cohort and in Europe/North America and Asia separately. We recalibrated the model to improve its performance and region‐specificity.ResultsIn the group of 1,023 eligible patients (Europe/North America n = 842, Asia n = 104, other n = 77), 104 (10%) required mechanical ventilation within the first week from study entry. Area under the curve values were ≥0.80 for all validation subgroups. Mean observed proportions of mechanical ventilation were lower than predicted risks: full cohort 10% versus 21%, Europe/North America 9% versus 21%, and Asia 17% versus 23%. After recalibration, predicted risks for the full cohort and Europe/North America corresponded to observed proportions.InterpretationThis prospective, international cohort study validated the Erasmus Guillain–Barré Syndrome Respiratory Insufficiency Score, and showed that the model can be used in the full spectrum of Guillain–Barré syndrome patients. In addition, a more accurate, region‐specific version of the model was developed for patients from Europe/North America. ANN NEUROL 2022;91:521–531
Parity‐Violation Studies with Partially Stripped Ions
Authors: Richter Jan , Maiorova Anna V. , Viatkina Anna V. , Budker Dmitry , Surzhykov Andrey 
Published: February 2022

AbstractA theoretical study of photoexcitation of highly charged ions from their ground states, a process which can be realized at the Gamma Factory at CERN, is presented. Special attention is paid to the question of how the excitation rates are affected by the mixing of opposite‐parity ionic levels, which is induced both by an external electric field and the weak interaction between electrons and the nucleus. In order to reinvestigate this “Stark‐plus‐weak‐interaction” mixing, well‐known in neutral atomic systems, we employ relativistic Dirac theory. Based on the developed approach, detailed calculations are performed for the 1s 2s1/2and (M1 + parity–violating–E1) transitions in hydrogen‐ and lithium‐like ions, respectively. In particular, we focus on the difference between the excitation rates obtained for the right‐ and left‐circularly polarized incident light. This difference arises due to the parity violating mixing of ionic levels and is usually characterized in terms of thecircular–dichroismparameter. We argue that future measurements of circular dichroism, performed with highly charged ions in the SPS or LHC rings, may provide valuable information on the electron–nucleus weak–interaction coupling.
Extraction of ferulic acid from oil palm pressed fiber by a choline chloride based deep eutectic solvent
Authors: Ng Mei Han , Abd. Hadi Nu'man 
Published: February 2022

AbstractResults on the extraction of ferulic acid from palm pressed fiber using deep eutectic solvent (DES) of choline chloride‐acetic acid (ChCl‐AA) and choline chloride‐citric acid (ChCl‐CA) are reported. Acetic acid was found to be a better hydrogen bond donor to choline chloride than citric acid for the extraction of ferulic acid. Influence of water content in both DES was investigated whereby ChCl‐AA and ChCl‐CA experienced a drop in viscosity from 9.678 to 1.429 and 22.658 ± 1.655 mm2/s, respectively as the water content in the DES increased from 0 to 50 wt%. The drop in viscosity contributed to higher extraction efficiency in which 41,155 ± 940 mg/kg ferulic acid was obtained after 6 h reflux when ChCl‐AA with 30 wt% water was used for the extraction compared to 30,940 ± 621 mg/kg when neat ChCl‐AA was used. Further increase in water content in the DES however, did not lead to higher extraction efficiency. Although viscosity of the DES could be improved with the addition of water, there is a threshold where the DES could tolerate the presence of water without changing its solvent behavior. Surface response model revealed that interaction between heating duration and water content in DES, as well as second order effect of both heating duration and water content in DES played important roles in the extraction of ferulic acid from oil palm pressed fiber. The optimum condition for extraction of ferulic acid from palm pressed fiber was heating for 6 h with DES containing 30 wt% water.
Thermal behavior evaluation of benzoxazine reinforced withmacadamiabiomass composites
Authors: Bandeira Cirlene Fourquet , Costa Ariana Carmem Antunes Da , Montoro Sérgio Roberto , Costa Michelle Leali , Botelho Edson Cocchieri 
Published: February 2022

AbstractRecently, to improve the properties, reduce the amount of polymeric materials, the time of disposal in landfills and the cost of composite parts, the incorporation of vegetal biomass was considered. In this study, composites with 10% and 20% v/v of benzoxazine resins and macadamia nutshell (50#) were made via hand layup within naturabiomass and hydrothermally treated (121°C/45 min in an autoclave). Thermogravimetry indicates that the initial temperature of biomass degradation (209°C) allows it to be used with the resin (oven curing at 190°C). The enthalpies obtained from the DSC indicate that the percentage of cure increased with the biomass. FT‐IR tests indicate that the hydrothermal treatment collapsed part of the lignin and extracted lignocellulosic material. There was no significant modification of the glass transition temperature obtained in DMA and TMA with the introduction of biomass. Optical microscopy showed that the treated reinforcement showed a greater variation in size forming lumps. Based on these results, these composites can be used in the replacement of synthetic composites, contributing to a decrease in the consumption of petroleum derivatives and with this, reducing the disposal in landfills and dumps.
Strain‐based fatigue criterion for rubber damage under multimode loadings
Authors: Luo Robert Keqi 
Published: February 2022

AbstractAn accurate prediction of the fatigue life of a rubber product is based on a criterion. Since strain can be measured directly in rubber components during a test, it would help design engineers improve product performance effectively if the strain‐based damage criteria can achieve high accuracy. Hence, the experimental data on the AE42 and AE2 specimens were utilized to test the suitability of the proposed damage criterion for rubber materials. The criterion includes three principal components determined by both a strain range and a current strain. Data from AE42 specimens, made from styrene‐butadiene rubber, contained 40 cases, that is, tension, torsion, and tension‐torsion loadings. An S‐N curve was obtained, with a scatter band of 0.7 and a coefficient of determination R2 of 0.81. The curve could be useful at the design stage. A sample of AE2, made from natural rubber filled with carbon black, showed the location and orientation of the crack in a nonproportional case. The predicted location of the fatigue crack was consistent with the experimental observation and the crack orientation matched the experimental measurement, that is, the predicted angle of 33.4° versus the measurement of approximately 40°. It would be possible to combine the proposed approach with the critical plane method in nonproportional loadings to save significant CPU time: using the proposed approach to find the critical loading range and then using the critical plane method to find the maximum value of the required damage variables. More engineering cases are needed to further verify this proposed criterion.
2022 American College of Rheumatology/European Alliance of Associations for Rheumatology Classification Criteria for Granulomatosis With Polyangiitis
Authors: Robson Joanna C. , Grayson Peter C. , Ponte Cristina , Suppiah Ravi , Craven Anthea , Judge Andrew , Khalid Sara , Hutchings Andrew , Watts Richard A. , Merkel Peter A. , Luqmani Raashid A. ,   for the DCVAS Study Group
Published: February 2022

ObjectiveTo develop and validate revised classification criteria for granulomatosis with polyangiitis (GPA).MethodsPatients with vasculitis or comparator diseases were recruited into an international cohort. The study proceeded in 5 phases: 1) identification of candidate criteria items using consensus methodology, 2) prospective collection of candidate items present at the time of diagnosis, 3) data‐driven reduction of the number of candidate items, 4) expert panel review of cases to define the reference diagnosis, and 5) derivation of a points‐based risk score for disease classification in a development set using least absolute shrinkage and selection operator logistic regression, with subsequent validation of performance characteristics in an independent set of cases and comparators.ResultsThe development set for GPA consisted of 578 cases of GPA and 652 comparators. The validation set consisted of an additional 146 cases of GPA and 161 comparators. From 91 candidate items, regression analysis identified 26 items for GPA, 10 of which were retained. The final criteria and their weights were as follows: bloody nasal discharge, nasal crusting, or sino‐nasal congestion (+3); cartilaginous involvement (+2); conductive or sensorineural hearing loss (+1); cytoplasmic antineutrophil cytoplasmic antibody (ANCA) or anti–proteinase 3 ANCA positivity (+5); pulmonary nodules, mass, or cavitation on chest imaging (+2); granuloma or giant cells on biopsy (+2); inflammation or consolidation of the nasal/paranasal sinuses on imaging (+1); pauci‐immune glomerulonephritis (+1); perinuclear ANCA or antimyeloperoxidase ANCA positivity (−1); and eosinophil count ≥1 × 109/liter (−4). After excluding mimics of vasculitis, a patient with a diagnosis of small‐ or medium‐vessel vasculitis could be classified as having GPA if the cumulative score was ≥5 points. When these criteria were tested in the validation data set, the sensitivity was 93% (95% confidence interval [95% CI] 87–96%) and the specificity was 94% (95% CI 89–97%).ConclusionThe 2022 American College of Rheumatology/European Alliance of Associations for Rheumatology classification criteria for GPA demonstrate strong performance characteristics and are validated for use in research.
The accurate estimation of the third virial coefficients for helium using three‐body neural network potentials
Authors: Kwon Taejin , Song Han Wook , Woo Sam Yong , Kim Jong‐Ho , Sung Bong June 
Published: February 2022

AbstractThe description of many‐body interactions is one of challenging problems in molecular dynamics simulations. Recently, neural network potentials have been spotlighted as an approach to describe many‐body interactions. In this study, we obtain the neural network potentials for three‐body interactions of helium using a deep learning method. We perform quantum calculations to obtain single point energies for helium trimers and obtain the neural network potentials for three‐body interactions by performing a deep learning method. In order to test the validity of the neural network three‐body interactions, we perform Mayer‐sampling Monte Carlo simulations and calculate third virial coefficients for helium. We show that the third virial coefficients obtained from three‐body neural network potentials are more accurate than those obtained from two‐body neural network potentials. The deep learning method in our study would be extended to obtain the high‐order virial coefficients for complex molecules.
Review of HPLC–MS methods for the analysis of nicotine and its active metabolite cotinine in various biological matrices
Authors: Jin Siyao , Pang Wenyuan , Zhao Libo , Zhao Zhigang , Mei Shenghui 
Published: February 2022

AbstractIn recent years, tobacco smoking is a risk factor for a series of diseases, including cardiovascular diseases, cerebrovascular diseases, and cancers. Nicotine, the primary component of tobacco smoke, is mainly transformed to its active metabolite cotinine, which is often used as a biomarker for tobacco exposure for its higher blood concentration and longer residence time than nicotine. Various analytical methods have been developed for the determination of nicotine and cotinine in biological matrices. This article reviewed the HPLC–MS based methods for nicotine and/or cotinine analysis in various biological matrices. The sample preparation, mass and chromatographic conditions, and method validation results of these methods have been summarized and analyzed. The sample was mainly pretreated by protein precipitation and/or extraction. Separation was achieved using methanol and/or acetonitrile:water (with or without ammonium acetate) on C18 columns and acetonitrile:water (with formic acid, ammonium acetate/formate) on HILIC columns. Nicotine‐d3, nicotine‐d4, and cotinine‐d3 were commonly used internal standards (ISs). Other non‐deuterated ISs such as ritonavir, N‐ethylnorcotinine, and milrinone were also used. For both nicotine and cotinine, the calibration range was 0.005–35,000 ng/mL, the matrix effect was 75.96–126.8%, and the recovery was 53–124.5%. The two analytes were stable at room temperature for 1–10 days, at −80°C for up to 6 months, and after three to six freeze–thaw cycles. Comedications did not affect nicotine and cotinine analyses.
Acute pancreatitis secondary to ansa pancreatica: Two new cases and review of the literature
Authors: Ben Ismail Imen , Rebii Saber , Zenaidi Hakim , Zoghlami Ayoub 
Published: February 2022

AbstractWe described two cases of acute pancreatitis secondary to ansa pancreatica. The first patient was diagnosed on MRCP and improved after standard treatment of AP. In the second case, ansa pancreatica was diagnosed on IOP. At the second episode of AP, sphincterotomy of the minor papilla was performed.