bluuebunny/crossref_metadata_2025_split huggingface dataset:
The Role of Metal Substitution in Tuning Anion Redox in Sodium Metal Layered Oxides Revealed by X‐Ray Spectroscopy and Theory
Authors: Abate Iwnetim , Kim Se Young , Pemmaraju C. Das , Toney Michael F. , Yang Wanli , Devereaux Thomas P. , Chueh William C. , Nazar Linda F. 
Published: December 2020

AbstractWe investigate high‐valent oxygen redox in the positive Na‐ion electrode P2‐Na0.67−x[Fe0.5Mn0.5]O2 (NMF) where Fe is partially substituted with Cu (P2‐Na0.67−x[Mn0.66Fe0.20Cu0.14]O2, NMFC) or Ni (P2‐Na0.67−x[Mn0.65Fe0.20Ni0.15]O2, NMFN). From combined analysis of resonant inelastic X‐ray scattering and X‐ray near‐edge structure with electrochemical voltage hysteresis and X‐ray pair distribution function profiles, we correlate structural disorder with high‐valent oxygen redox and its improvement by Ni or Cu substitution. Density of states calculations elaborate considerable anionic redox in NMF and NMFC without the widely accepted requirement of an A‐O‐A′ local configuration in the pristine materials (where A=Na and A′=Li, Mg, vacancy, etc.). We also show that the Jahn–Teller nature of Fe4+ and the stabilization mechanism of anionic redox could determine the extent of structural disorder in the materials. These findings shed light on the design principles in TM and anion redox for positive electrodes to improve the performance of Na‐ion batteries.
Ammonium‐Ion Storage Using Electrodeposited Manganese Oxides
Authors: Song Yu , Pan Qing , Lv Huizhen , Yang Duo , Qin Zengming , Zhang Ming‐Yue , Sun Xiaoqi , Liu Xiao‐Xia 
Published: December 2020

AbstractNH4+ ions as charge carriers show potential for aqueous rechargeable batteries. Studied here for the first time is the NH4+‐storage chemistry using electrodeposited manganese oxide (MnOx). MnOx experiences morphology and phase transformations during charge/discharge in dilute ammonium acetate (NH4Ac) electrolyte. The NH4Ac concentration plays an important role in NH4+ storage for MnOx. The transformed MnOx with a layered structure delivers a high specific capacity (176 mAh g−1) at a current density of 0.5 A g−1, and exhibits good cycling stability over 10 000 cycles in 0.5 M NH4Ac, outperforming the state‐of‐the‐art NH4+ hosting materials. Experimental results suggest a solid‐solution behavior associated with NH4+ migration in layered MnOx. Spectroscopy studies and theoretical calculations show that the reversible NH4+ insertion/deinsertion is accompanied by hydrogen‐bond formation/breaking between NH4+ and the MnOx layers. These findings provide a new prototype (i.e., layered MnOx) for NH4+‐based energy storage and contributes to the fundamental understanding of the NH4+‐storage mechanism for metal oxides.
Tellur(II)/Tellur(III)‐katalysierte dehydrierende C‐N‐Bindungsbildung
Authors: Cremer Christopher , Goswami Monalisa , Rank Christian K. , de Bruin Bas , Patureau Frederic W. 
Published: December 2020

AbstractDie in hohen Ausbeuten verlaufende, TeII/TeIII‐katalysierte dehydrierende C‐H‐Phenothiazinierung anspruchsvoller Phenole mit elektronenziehenden Substituenten unter milden, aeroben Bedingungen wird beschrieben. Diese unerwarteten TeII/TeIII‐radikalkatalytischen Eigenschaften wurden mithilfe von Cyclovoltammetrie, ESR‐Spektroskopie, kinetischen Experimenten und DFT‐Rechnungen untersucht.
An Efficient Photochemical Route Towards Triplet Ethynylphosphinidene, HCCP
Authors: Lawzer Arun‐Libertsen , Custer Thomas , Guillemin Jean‐Claude , Kołos Robert 
Published: December 2020

AbstractWhile the archetypal free phosphinidene, H‐P, has been studied for over a century, reports on uncomplexed, univalent phosphorus compounds are very sparse. Here we demonstrate production of HCCP in solid argon through the UV‐induced rearrangement and subsequent dehydrogenation of phosphapropyne, CH3CP. Migration of H atoms along the CCP backbone of CH3CP resulted in production of the previously unobserved species 1‐phosphapropadiene, CH2=C=PH, followed by ethynylphosphine, HCCPH2.
Rational Fabrication of Crystalline Smart Materials for Rapid Detection and Efficient Removal of Ozone
Authors: Yan Dong , Wang Zhifang , Cheng Peng , Chen Yao , Zhang Zhenjie 
Published: December 2020

AbstractTraditional ozone sensing and removal materials still suffer from high energy consumption and low efficiency. Thus, seeking new ozone‐responsive materials with high efficiency and broad working conditions is of great significance. Herein, we first developed covalent organic frameworks (COFs) for smart sensing and efficient removal of ozone. Notably, imine‐based COFs possess dramatically fast optical responses (<1 s) to ozone as low as 0.1 ppm under broad working conditions (e.g., in the presence or absence of moisture, room temperature). Moreover, we found that imine‐based COFs can also be applied as excellent ozone removers that can efficiently reduce the ozone concentration below the recommended safety limit (<0.1 ppm) for humans. The mechanism for the performance of imine‐based COFs was unveiled in‐depth by various characterization techniques and analyses. This study not only provides a new type of advanced materials for ozone sensing and removal but also broadens the application scope of COFs.
Structural Characterization of Two CO Molecules Bound to the Nitrogenase Active Site
Authors: Buscagan Trixia M. , Perez Kathryn A. , Maggiolo Ailiena O. , Rees Douglas C. , Spatzal Thomas 
Published: December 2020

AbstractAs an approach towards unraveling the nitrogenase mechanism, we have studied the binding of CO to the active‐site FeMo‐cofactor. CO is not only an inhibitor of nitrogenase, but it is also a substrate, undergoing reduction to hydrocarbons (Fischer–Tropsch‐type chemistry). The C−C bond forming capabilities of nitrogenase suggest that multiple CO or CO‐derived ligands bind to the active site. Herein, we report a crystal structure with two CO ligands coordinated to the FeMo‐cofactor of the molybdenum nitrogenase at 1.33 Å resolution. In addition to the previously observed bridging CO ligand between Fe2 and Fe6 of the FeMo‐cofactor, a new ligand binding mode is revealed through a second CO ligand coordinated terminally to Fe6. While the relevance of this state to nitrogenase‐catalyzed reactions remains to be established, it highlights the privileged roles for Fe2 and Fe6 in ligand binding, with multiple coordination modes available depending on the ligand and reaction conditions.
Boosting solubility performance of supercriticalCO2via ethanol toward fabrication of polyetherimide/carbon fiber composite foam with three‐dimensional geometry shape
Authors: Feng Dong , Liu Qi , Chen Shuo , Xie Yuhui , Hu Tianding 
Published: December 2020

AbstractThe demand for light‐weight, high‐performance polymeric foam material, and part soars to meet the requirements of the national economy and the high‐tech industries. Currently, foaming technologies are inadequate to fabricate these advanced materials. In this study, polyetherimide/carbon fiber (PEI/CF) foam was prepared by pressure‐induced batch foaming technology with the supercritical CO2(scCO2) and ethanol (EtOH) as the physical foaming agent and co‐foaming agent, respectively. The presence of EtOH was verified to enhance the solubility of scCO2and increase the interaction energies between PEI molecular chain and CO2/EtOH foaming agent, the expansion ratio of PEI pellets, as a result, was effectively improved from 1.3 to 7.5. Using the stainless mold‐assisted sinter molding, numerous PEI or PEI/CF pellets was simultaneously foamed and squeezed into three‐dimensional (3D) geometry shape. The cell morphology tests indicated that the CF, served as the nucleating agent, cannot only facilitate the formation of denser microcellular structure, but also improve the mechanical performance of the final foam product. As a model system, PEI/CF foam product with a density of 320 kg/m3was successfully obtained, the compression and tensile strength of which were 11.6 and 9.7 MPa, respectively, as proved by the mechanical performance measurements.
Tertiary‐amine‐terminated polybutadiene and butadiene acrylonitrile: Synthesis and application in the modification of epoxy resins
Authors: Gao Wentong , Cao Xiao , Chen Menghan , Chen Ke , Li Shuhang , Han Bing 
Published: December 2020

AbstractTwo tertiary‐amine‐terminated liquid rubbers (TATPB and TATBN) containing polybutadiene and butadiene acrylonitrile are successfully synthesized and used in the modification of epoxy networks. By taking advantage of the flexibility of rubbers, the toughness of epoxy resin has been significantly improved. The addition of 60 phr TATPB and TATBN increased the impact strength of epoxy resins from 12.2 to 59.8 and 92.0 KJ/m2, respectively. Meanwhile, due to the dual role of tertiary amine of TATPB and TATBN in catalysis and curing for epoxies, their Tg values shifted from 87.7 to 102.0 and 95.7°C, respectively. TATPB with a smaller polarity improves the toughness of the epoxy resin slightly less than TATBN with a larger polarity, but the former is more effective in increasing the Tg values. This study demonstrates a novel strategy to enhance the toughness of epoxy composites as well as improve the high temperature resistance by designing the end‐structure of toughening agents.
Polymeric nanoencapsulation of zaleplon into PLGA nanoparticles for enhanced pharmacokinetics and pharmacological activity
Authors: Haggag Yusuf A. , Abosalha Ahmed Kh. , Tambuwala Murtaza M. , Osman Enass Y. , El‐Gizawy Sanaa A. , Essa Ebtessam A. , Donia Ahmed A. 
Published: December 2020

AbstractZaleplon (ZP) is a sedative and hypnotic drug used for the treatment of insomnia. Despite its potent anticonvulsant activity, ZP is not commonly used for the treatment of convulsion since ZP is characterized by its low oral bioavailability as a result of poor solubility and extensive liver metabolism. The following study aimed to formulate specifically controlled release nano‐vehicles for oral and parenteral delivery of ZP to enhance its oral bioavailability and biological activity. A modified single emulsification–solvent evaporation method of sonication force was adopted to optimize the inclusion of ZP into biodegradable nanoparticles (NPs) using poly (dl‐lactic‐co‐glycolic acid) (PLGA). The impacts of various formulation variables on the physicochemical characteristics of the ZP‐PLGA‐NPs and drug release profiles were investigated. Pharmacokinetics and pharmacological activity of ZP‐PLGA‐NPs were studied using experimental animals and were compared with generic ZP tablets. Assessment of gamma‐aminobutyric acid (GABA) level in plasma after oral administration was conducted using enzyme‐linked immunosorbent assay. The maximal electroshock‐induced seizures model evaluated anticonvulsant activity after the parenteral administration of ZP‐loaded NPs. The prepared ZP‐PLGA NPs were negatively charged spherical particles with an average size of 120–300 nm. Optimized ZP‐PLGA NPs showed higher plasma GABA levels, longer sedative, hypnotic effects, and a 3.42‐fold augmentation in oral drug bioavailability in comparison to ZP‐marketed products. Moreover, parenteral administration of ZP‐NPs showed higher anticonvulsant activity compared to free drug. Oral administration of ZP‐PLGA NPs achieved a significant improvement in the drug bioavailability, and parenteral administration showed a pronounced anticonvulsant activity.
Fast thoughts and metacognitive feelings: The role of cognitive styles
Authors: Gambetti Elisa , Marinello Fabio , Zucchelli Micaela Maria , Nori Raffaella , Giusberti Fiorella 
Published: December 2020

AbstractThis study explores the features that characterize the rational or experiential thinking styles. Specifically, we examined whether these styles are linked to different response times, degrees of accuracy, and confidence in the solution of Cognitive Reflection Test (CRT) problems, controlling for gender differences. Participants (N = 120) performed the Rational‐Experiential Multimodal Inventory, which measures the prevalent thinking style, and a modified version of the CRT designed to measure a person's tendency to override an incorrect intuitive response and engage in further reflection to find a correct answer. The results showed that higher preference for rationality was predictive of higher confidence as well as greater accuracy in solving CRT problems and shorter response times for incorrect answers. On the other hand, higher preference for experientiality was predictive of shorter response times and confidence for giving correct answers as well as lower accuracy in solving CRT problems. Moreover, confidence (higher in males than in females) fully mediated the relationship between thinking styles and performance in CRT problems. Collectively, these findings reveal pervasive differences between the two thinking styles at various levels of cognitive and metacognitive functioning and they were discussed considering the literature on dual‐process theories.
Intrasubject functional connectivity related to self‐generated thoughts
Authors: Brennan Daniel , Murrough James W. , Morris Laurel S. 
Published: December 2020

AbstractIntroductionIn psychiatric research, functional connectivity (FC) derived from resting‐state functional MRI (rsfMRI) is often used to investigate brain abnormalities in psychiatric disorders. This approach assumes implicitly that FC can recover reliable maps of the functional architecture of the brain and that these profiles of connectivity reflect trait differences underlying pathology. However, evidence of FC related to self‐generated thoughts (mind‐wandering) stands in contrast with these assumptions, as FC may reflect thought patterns rather than functional architecture.MethodsMulti‐factor analysis (MFA) was used to investigate the reported content of self‐generated thoughts during high‐field (7T) rsfMRI in a repeated sample of 22 healthy individuals. To investigate the relationship between these experiences and FC, individual scores for each of these dimensions were compared with whole‐brain connectivity using the network‐based statistic (NBS) method.ResultsThis analysis revealed three dimensions of thought content: self‐referential thought, negative thoughts about one's surroundings, and thoughts in the form of imagery. A network of connections within the sensorimotor cortices negatively correlated with self‐generated thoughts concerning the self was observed (p = .0081, .0486 FDR).ConclusionThese results suggest a potentially confounding relationship between self‐generated thoughts and FC, and contribute to the body of research concerning the functional representation of mind‐wandering.
A systematic literature review to integrate lean, agile, resilient, green and sustainable paradigms in the supply chain management
Authors: Sharma Vikash , Raut Rakesh D. , Mangla Sachin Kumar , Narkhede Balkrishna E. , Luthra Sunil , Gokhale Ravindra 
Published: December 2020

AbstractThe main focus of this study is to conduct a systematic literature review to integrate lean, agile, resilient, green and sustainable (LARGS) paradigms in the supply chain (SC) domain. To achieve this aim, several research questions were designed: First, how to locate LARGS research in context of SC domain? For this, it is important to understand which types of research articles should be selected for the study? Further, where such studies were conducted (geographical location)? Second, what is the focus of research in LARGS paradigm in SCs? For this, it is important to study, which types of industries or sectors have been targeted in literature? In addition, which tools and techniques have been used mostly? Third, what are the current trends in the relationships of LARGS paradigms, among themselves, and with SC performance measures? Fourth, what are the emerging issues, unexplored areas in this field, based on these what could be future research avenues in this subject domain have been proposed? A total of 160 relevant articles published during 1999–2019 were used for analysis. Based on analysis, findings are summarised, and main research issues and possible future research directions in LARGS paradigms in SCs are highlighted.
Modeling of Slurry Bubble‐Column Reactors with Emphasis on the Importance of Bubble Size Estimation
Authors: Dorostkar Elham , Khademi Mohammad Hasan , Rahimi Amir 
Published: December 2020

AbstractA mathematical model entitled varying‐bubble model (V‐BM) was adapted to simulate a slurry bubble‐column reactor, operating in a churn‐turbulent regime, based on an axial‐dispersion model. This model was theoretically able to estimate the size of forming bubbles at the sparger, variations of each chemical species and catalyst concentration, pressure drop in both gas and liquid phases, change in size and rising velocity of bubbles, as well as gas holdup and specific gas‐liquid interfacial area along the reactor axis. A comparison between the V‐BM and single‐bubble model (S‐BM) indicates that the V‐BM is better compatible with the experimental data. The results demonstrate that the contribution of mass transfer is much more than the pressure drop in increasing the size of the bubble along the reactor.
Power Consumption Prediction in a Viscous Liquid in Mechanically Agitated Gas‐Liquid Reactors
Authors: Kracík Tomáš , Moucha Tomáš , Petříček Radim 
Published: December 2020

AbstractMixing is one of the crucial unit operations adopted in various chemical, biochemical, and food processes. Power consumption plays a key role in the proper design and scale‐up of mixing apparatuses. The actual research goal is to establish suitable correlations for power consumption prediction in different types of liquid batches based on the broad experimental dataset. This work, broadening the database just being built, aims at the description of the effect of impeller type, gas superficial velocity, impeller diameter/tank diameter ratio, tank diameter, and impeller rotational frequency in the slightly viscous batch.
Experimental determination of gas diffusivity in liquids—A review
Authors: Upreti Simant R. , Mehrotra Anil K. 
Published: December 2020

AbstractUnit operations and processes abound with gas diffusion in liquids, which is a sophisticated phenomenon in which mass transfer is characterized by diffusion coefficient or diffusivity. Compared to diffusion in gas phase, the closely packed liquid molecules strongly influence diffusive mass transfer to the extent that it is impossible to have a general theory for a reasonably accurate estimation of diffusivity in liquids. This situation is further compounded by the fact that diffusivity cannot be measured directly but can only be estimated indirectly with the help of a number of observable properties (eg, mass, volume, pressure, etc). This fact gives rise to a myriad of experimental methods for the determination of gas diffusivity in liquids. These methods report gas diffusivities over widely varying ranges of temperature, pressure, and liquid composition. To provide a state‐of‐the‐art knowledge base for such methods is the objective of this work. The focus is on gas diffusion in binary gas‐liquid systems. Starting with necessary theoretical foundations, we provide a systematic categorization of these methods based on the property change utilized for diffusivity determination. The methods are then concisely described, and the diffusivity data are summarized for over 160 gas‐liquid systems at different temperature and pressure conditions. Empirical correlations are provided for different gas‐liquid systems, which could be used for interpolating gas diffusivity as a function of temperature, pressure, and composition.
Perceptions of patients with early stage breast cancer toward research biopsies
Authors: Seah Davinia S. , Leone Jose Pablo , Openshaw Thomas H. , Scott Sarah M. , Tayob Nabihah , Hu Jiani , Lederman Ruth I. , Frank Elizabeth S. , Sohl Jessica J. , Stadler Zsofia K. , Erick Timothy K. , Silverman Stuart G. , Peppercorn Jeffrey M. , Winer Eric P. , Come Steven E. , Lin Nancy U. 
Published: December 2020

BackgroundThe objective of this study was to describe the perspective of patients with early breast cancer toward research biopsies. The authors hypothesized that more patients at academic sites than at community‐based sites would be willing to consider these procedures.MethodsIn total, 198 patients with early stage breast cancer were recruited from 3 academic centers (n = 102) and from 1 community oncology practice (n = 96). The primary objective was to compare the proportion of patients willing to consider donating excess tissue biospecimens from surgery, from a clinically indicated breast biopsy, or from a research purposes‐only biopsy (RPOB) between practice types.ResultsMost patients (93% at academic sites, 94% at the community oncology site) said they would consider donating excess tissue from surgery for research. One‐half of patients from academic or community sites would consider donating tissue from a clinically indicated breast biopsy. On univariate analysis, significantly fewer patients from academic sites would consider an RPOB (22% at academic sites, 42% at the community site; P = .003); however, this difference was no longer significant on multivariate analysis (P = .96). Longer transportation times and unfavorable prior experiences were associated with less willingness to consider an RPOB on multivariate analysis. Significantly fewer patients from academic sites (14%) than from the community site (35%) would consider a research biopsy in a clinical trial (P = .04). Contributing to scientific knowledge, return of results, and a personal request by their physician were the strongest factors influencing patients' willingness to undergo research biopsies.ConclusionsThe current results rejected the hypothesis that more patients with early breast cancer at academic sites would be willing to donate tissue biospecimens for research compared with those at community oncology sites. These findings identify modifiable factors to consider in biobanking studies and clinical trials.
De Novo Protein Design Using the Blueprint Builder in Rosetta
Authors: An Linna , Lee Gyu Rie 
Published: December 2020

AbstractWhile native proteins cover diverse structural spaces and achieve various biological events, not many of them can directly serve human needs. One reason is that the native proteins usually contain idiosyncrasies evolved for their native functions but disfavoring engineering requirements. To overcome this issue, one strategy is to create de novo proteins which are designed to possess improved stability, high environmental tolerance, and enhanced engineering potential. Compared to other protein engineering strategies, in silico design of de novo proteins has significantly expanded the protein structural and sequence spaces, reduced wet lab workload, and incorporated engineered features in a guided and efficient manner. In the Baker laboratory we have been applying a design pipeline that uses the blueprint builder to design different folds of de novo proteins, and have successfully obtained libraries of de novo proteins with improved stability and engineering potential. In this article, we will use the design of de novo β‐barrel proteins as an example to describe the principles and basic procedures of the blueprint builder−based design pipeline. © 2020 Wiley Periodicals LLC.Basic Protocol 1: The construction of blueprintsAlternate Protocol: Build blueprints based on existing protein .pdb filesBasic Protocol 2: De novo protein design pipeline using the blueprint builder