bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tailoring the Cation Lattice for Chloride Lithium‐Ion Conductors
Authors: Liu Yunsheng , Wang Shuo , Nolan Adelaide M. , Ling Chen , Mo Yifei 
Published: September 2020

AbstractAll‐solid‐state Li‐ion batteries require Li‐ion conductors as solid electrolytes (SEs). Li‐containing halides are emerging as a promising class of lithium‐ion conductors with good electrochemical stability and other properties needed for SEs in all‐solid‐state batteries. Compared to oxides and sulfides, Li‐ion diffusion mechanisms in Li‐containing halides are less well understood, in particular regarding the effects of Li content and cation sublattices, which can be tailored for improving Li‐ion conduction. Using first‐principles computation, a systematic study is performed on the Li‐ion conduction of known Li‐containing chlorides with close‐packed anion frameworks and a wide range of their doped compounds. A dozen potential chloride Li‐ion conductors are predicted with increased Li‐ion conductivities, and it is revealed that the Li‐ion migration is greatly impacted by the cation configuration and concentrations. By analyzing a large set of materials data, it is proposed that low Li content, low cation concentration, and sparse cation distribution increase Li‐ion conduction in chlorides, and these principles are demonstrated in designing new chloride Li‐ion conductors. This study provides insights into the effects of the cation sublattice on Li‐ion diffusion, highlights potential chloride Li superionic conductors, and proposes design principles to further develop halide Li‐ion conductors.
High Voltage Stable Polyoxalate Catholyte with Cathode Coating for All‐Solid‐State Li‐Metal/NMC622 Batteries
Authors: Pan Xiangyu , Sun Han , Wang Zhaoxu , Huang Hao , Chang Qian , Li Junpeng , Gao Jian , Wang Shaofei , Xu Henghui , Li Yutao , Zhou Weidong 
Published: September 2020

AbstractThe solid polymer electrolyte (SPE) is one type of the most promising solid‐state electrolytes for next‐generation solid‐state batteries, due to its good compatibility with Li‐metal, high flexibility, and safety. To compete with currently used conventional Li‐ion batteries in energy density, SPEs must be integrated with high energy density cathode of LiNixMnyCozO2 (x + y + z = 1, 0.5 < x < 1) (NMC). However, the application of SPEs with NMC is limited by the narrow redox window of single SPEs and interfacial decomposition of SPEs by NMC. To overcome these challenges, a strategy is proposed utilizing a polymeric‐catholyte/‐anolyte‐composed dual‐polymer electrolyte and a cathode coating: a low voltage stable polyether works as a separator and stabilizes the interface with Li‐metal, while a high voltage stable polyoxalate functions as the catholyte and NMC particles are precoated by TiO2. This cell model not only widens the voltage window of the electrolyte system, but also protects the polyoxalate in the cathode from interfacial decomposition. With this strategy, cycling stability of all‐solid‐state Li‐metal/LiNi0.6Mn0.2Co0.2O2 (NMC622) cells is significantly improved. Meanwhile, large volume expansions of deposited lithium on both the Li‐metal anode and the copper collector are observed, which deserve more attention in the investigation of all‐solid‐state cells.
Surface Modification of Li‐Rich Mn‐Based Layered Oxide Cathodes: Challenges, Materials, Methods, and Characterization
Authors: Lei Yike , Ni Jie , Hu Zijun , Wang Ziming , Gui Fukang , Li Bing , Ming Pingwen , Zhang Cunman , Elias Yuval , Aurbach Doron , Xiao Qiangfeng 
Published: September 2020

AbstractRechargeable lithium‐ion batteries have become the dominant power sources for portable electronic devices, and are regarded as the battery technology of choice for electric vehicles and as potential candidates for grid‐scale storage. Commercial lithium‐ion batteries, after three decades of cell engineering, are approaching their energy density limits. Toward continually improving the energy density and reducing cost, Li‐rich Mn‐based layered oxide (LMLO) cathodes are receiving more and more attention due to their high discharge capacity and low cost. However, commercialization has been hampered by severe capacity and voltage decay, sluggish rate capability, and poor safety performance during charge/discharge cycles. Surface modification has effectively adopted to improve the electrochemical performance of LMLO cathodes. In this review, the main problems and recent progress in the field are summarized, focusing on challenges, materials, methods, and characterization techniques. More effective surface modification can be accomplished by strengthening nondestructive in situ measurements, expanding atomic/molecular layer (ALD/MLD) deposition techniques, and adopting fluorinated cosolvents.
Using a Dynamic Inhibition Concept to Achieve Content‐Controllable Synthesis of N‐Coordinated Cu Atoms as Reversible Active Site toward Super Li‐Ion Capacitors
Authors: Xue Yunyan , Li Yifan , Luo Guanwei , Shi Ke , Liu Enhao , Zhou Jisheng 
Published: September 2020

AbstractCarbon‐supported single atomic metals (SAMs) have attracted great interest in energy research. However, it is still a great challenge to control the content of SAMs in carbon. In this work, a dynamic inhibition strategy is proposed to achieve content‐controllable synthesis of Cu atoms loaded in carbon nanofibers (CNFs) using polyacrylonitrile (PAN) and Cu(NO3)2 as precursors by electrospinning. Interestingly, N‐anchoring sites in PAN‐derived carbon matrix are dynamically increased to inhibit the aggregation of Cu atoms. Therefore, Cu atom content can be linearly controlled by adjusting the ratio of Cu(NO3)2/PAN, and a high mass content of 8.57 wt% can be achieved despite a low surface area of only 10 m2 g−1 for Cu‐doped CNFs. Atomic Cu is stabilized by N to form CuN3 coordination. More interestingly, N‐coordinated Cu atoms can not only improve the lithium‐ion diffusion kinetics in the CNFs, but also act as reversible Li storage sites. Therefore, Cu‐doped CNFs exhibit excellent rate and cycling performance for Li‐ion storage. Moreover, lithium‐ion capacitors, assembled by Cu‐doped CNFs as anode materials, can deliver high energy density (183.2 Wh kg−1) and high power density (11.0 kW kg−1). This concept opens up unique horizons for the design of SAMs toward new applications in energy storage.
What Water are We Really Pumping? The Nature and Extent of Surface and Groundwater Substitutability in Australia and Implications for Water Management Policies
Authors: Wheeler Sarah Ann , Zuo Alec , Kandulu John 
Published: September 2020

AbstractLittle is known about the interdependence between surface and groundwater extractions and trade. Groundwater metered extraction was modelled at the bore level (n = 1,890) in the Goulburn‐Murray Irrigation District, Victoria, from 2007–08 to 2016–17 to understand its associations with hydrologic, location, climatic, and economic factors. Surface and groundwater extractions were found to be substitutes for each other, with groundwater extractions statistically significantly increasing when: (i) bores were closer to surface water watercourses, (ii) surface water allocations and rainfall were lower, and (iii) surface water temporary market prices and entitlement trade out‐of‐zone volumes were higher. Other key groundwater extraction influences included pumping costs and commodity prices.
Virtual Mentoring: Two Adaptive Models for Supporting Early‐career Simulation Investigators in the Era of Social Distancing
Authors: Stapleton Stephanie N. , Wong Ambrose H. , Ray Jessica M. , Rider Ashley C. , Moadel Tiffany , Bentley Suzanne , Cassara Michael 
Published: September 2020

AbstractBackgroundEarly‐career simulation investigators identify limited mentorship as a common barrier to disseminating scholarship and launching a successful academic career in emergency medicine (EM). Conferences often bridge this gap, but the COVID‐19 pandemic has forced their indefinite delay. Virtual solutions are needed to capitalize on the breadth of national simulation research experts and grow mentorship in a postpandemic world.MethodsWe developed two complementary innovations to facilitate scholarship development and minimize COVID‐associated career challenges resulting from social distancing requirements. The e‐fellows forum (FF) provides a capstone experience for works‐in‐progress and the e‐consultation service (CS) supports simulation research during the earlier project stages of design and development. In conjunction with the Society for Academic Medicine’s Simulation Academy, we applied videoconferencing technology for both of these novel, virtual innovations. We analyzed corresponding chat transcripts and detailed field notes for emerging themes. In addition, we collected quantitative data via participant surveys regarding their experiences and impact on their projects.ResultsNine simulation fellows presented at the FF and seven junior simulation investigators participated in the CS sessions. Most preferred the virtual format (56% FF, 66% CS) and found the sessions to be helpful in project advancement (66% FF, 100% CS). COVID‐19 affected most projects (89% FF, 67% CS). We identified three themes via qualitative analysis: design concerns and inquiries, validation or support shown by mentors and peers, and professional cohesion.ConclusionsParticipants felt that both virtual mentorship innovations advanced their simulation research projects and fostered a sense of professional cohesion within a greater community of practice. These benefits can be powerful at a time where simulation researchers in EM feel disconnected in an era of social distancing. Our future work will include adaptations to a hybrid model with both virtual and in‐person modalities as well as creation of more e‐mentorship opportunities, thus broadening the early‐career simulation research community of practice.
Benzobisoxazole Cruciforms: A Cross‐conjugated Platform for Designing Tunable Donor/Acceptor Materials
Authors: Burney‐Allen Alfred A. , Shaw Jessica , Wheeler David L. , Diodati Lily , Duzhko Volodimyr , Tomlinson Aimée L. , Jeffries‐EL Malika 
Published: September 2020

AbstractFour cross‐conjugated molecules based on the benzo[1,2‐d:4,5‐d’]bisoxazole (BBO) moiety have been synthesized from a common synthon. Theoretical studies indicated that these cruciforms had highly segregated HOMO and LUMO levels enabling semi‐autonomous tuning of the LUMO level from the HOMO through substitution along the 2,6‐axis. The experimental data confirms that the HOMO levels within these systems varied by 0.3 eV, whereas the LUMO levels varied by over 1.6 eV when the electron‐density along the 2,6‐axis was increased. The introduction of relatively electron‐deficient moieties along the 2,6‐axis resulted in a bathochromic shift in the absorption profiles concurrent with the stabilization of the LUMO. These substituents also prolonged the photoluminescent lifetimes owing to improved intramolecular charge transfer states between the 4,8‐ and 2,6‐ axis. The BBO cruciforms were evaluated as donor materials in organic solar cells (OSC)s, but the energy‐level mismatches and poor thin film morphology led to poor performance. These results indicate that benzobisoxazole cruciforms are a promising platform for the development of tunable materials for use in organic semiconductors, but improvements in the optical, electronic and film‐forming properties are needed to enable their use in efficient OSCs.
How White nationalists mobilize genetics: From genetic ancestry and human biodiversity to counterscience and metapolitics
Authors: Panofsky Aaron , Dasgupta Kushan , Iturriaga Nicole 
Published: September 2020

AbstractObjectivesOur aim in this study was to understand how genetics ideas are appropriated and mobilized online toward the political projects of White nationalism and the alt right. Studying three different online venues, we investigated how genetics is used to support racial realism, hereditarianism, and racial hierarchy. We analyzed how these ideas are connected to political and metapolitical projects. In addition, we examined the strategies used to build authority for these interpretations.MethodsWe analyze three online venues in which genetics has been mobilized to advance racial realism and hereditarian explanations of racial differences. These were (a) the use of genetic ancestry tests in online nationalist discussions, (b) blogs and other venues in which the human biodiversity ideas are articulated, (c) activities surrounding the OpenPsych collection of online journals. Ethnographic and interpretive methods were applied to investigate scientific and political meanings of efforts to mobilize genetic ideas.ResultsWe found that White nationalists use genetic ancestry tests to align White identity with ideas of racial purity and diversity, educating each other about genetics, and debating the boundaries of Whiteness. “Human biodiversity” has been mobilized as a movement to catalog and create hereditarian ideas about racial differences and to distribute them as “red pills” to transform online discourse. The OpenPsych journals have allowed amateur hereditarian psychologists to publish papers, coordinate activity, and legitimate their project at the academic margins.ConclusionsThese various appropriations of genetics aim to further racial realism and hereditarian explanations of racial social and behavioral differences. Beyond these substantive aims, on a “metapolitical” level, they serve to reframe concepts and standards for political and scientific discussion of race, challenge structures of academic legitimacy and expertise, and build a cadre of ideological foot soldiers armed with an argumentative toolkit. As professional anthropologists and geneticists aim to accurately communicate their science and its implications for understanding human differences to the public, they must contend with these substantive claims and metapolitical contexts.
A Potent and Selective Janus Kinase Inhibitor with a Chiral 3D‐Shaped Triquinazine Ring System from Chemical Space
Authors: Meier Kris , Arús‐Pous Josep , Reymond Jean‐Louis 
Published: September 2020

AbstractThe generated databases (GDBs) enumerate billions of possible molecules following simple rules of chemical stability and synthetic feasibility. Exploring the GDBs shows that many chiral, 3D‐shaped ring systems, often containing quaternary centers, have never been exploited for drug design. Shown herein is that such ring systems can be useful for medicinal chemistry by using the example of the enantioselective synthesis of triquinazine, a novel chiral piperazine analogue derived from angular triquinane. It is used to design a nanomolar and selective inhibitor of Janus Kinase 1 and is related to the marketed drug Tofacitinib, which is useful for treating autoimmune diseases.
H2‐Free Re‐Based Catalytic Dehydroxylation of Aldaric Acid to Muconic and Adipic Acid Esters
Authors: Hočevar Brigita , Prašnikar Anže , Huš Matej , Grilc Miha , Likozar Blaž 
Published: September 2020

AbstractAs one of the most demanded dicarboxylic acids, adipic acid can be directly produced from renewable sources. Hexoses from (hemi)cellulose are oxidized to aldaric acids and subsequently catalytically dehydroxylated. Hitherto performed homogeneously, we present the first heterogeneous catalytic process for converting an aldaric acid into muconic and adipic acid. The contribution of leached Re from the solid pre‐reduced catalyst was also investigated with hot‐filtration test and found to be inactive for dehydroxylation. Corrosive or hazardous (HBr/H2) reagents are avoided and simple alcohols and solid Re/C catalysts in an inert atmosphere are used. At 120 °C, the carboxylic groups are protected by esterification, which prevents lactonization in the absence of water or acidic sites. Dehydroxylation and partial hydrogenation yield monohexenoates (93 %). For complete hydrogenation to adipate, a 16 % higher activation barrier necessitates higher temperatures.
Salt to Taste: The Critical Roles Played by Inorganic Salts in Organozinc Formation and in the Negishi Reaction
Authors: Eckert Philip , Sharif Sepideh , Organ Michael G. 
Published: September 2020

AbstractThe first cross‐coupling of organozinc nucleophiles with aryl halides was reported in 1977 by Negishi. Unknown to all at the time was the importance of salt additives that were often present as a byproduct from the organozinc preparation. For decades, these salt additives were overlooked until 2006 when it was discovered that two different, yet effective methods for preparing organozinc solutions (i.e. one with salt and one without) provided drastically different results. Since this finding, the exact role of salt additives in cross‐coupling has been debated in the catalysis community. In this Review we highlight all the major discoveries regarding the influence of salt additives on the formation of organozinc reagents and their use in the Negishi reaction. These effects include solubilizing key intermediates, the formation of higher‐order zincates, product inhibition, catalyst protection, and solvent effects.
En Route Towards the Control of Luminescent, Optically‐Active 3D Architectures
Authors: Hindenberg Philip , Rominger Frank , Romero‐Nieto Carlos 
Published: September 2020

Abstractπ‐Extended systems are key components for the development of future organic electronic technologies. While conceiving molecules with improved properties is fundamental for the evolution of materials science, keeping control over the 3D arrangement of molecules represents an ever‐expanding challenge. Herein, a synthetic protocol to replace carbon atoms of π‐systems by dissymmetric phosphorus atoms is reported; in particular, it allowed for conceiving new fused phosphapyrene derivatives with improved properties. The presence of dissymmetric phosphorus atoms precluded the formation of excimers. X‐ray diffraction revealed that, meanwhile, strong intermolecular interactions are taking place in the solid state. The phosphapyrenes photoluminesce in the visible region with high quantum yields; importantly, they are CD‐active. In addition, the unique non‐planar features of phosphorus atoms allowed for the control of the 3D arrangement of molecules, rendering lemniscate‐like structures. Based on our discoveries, we envisage the possibility to construct higher‐order, chiral 3D architectures from larger phosphorus‐containing π‐systems.
Switching the Reactivity of Palladium Diimines with “Ancillary” Ligand to Select between Olefin Polymerization, Branching Regulation, or Olefin Isomerization
Authors: Jones Glen R. , Basbug Alhan Hatice E. , Karas Lucas J. , Wu Judy I. , Harth Eva 
Published: September 2020

AbstractCoordinating solvents are commonly employed as ancillary ligands to stabilize late transition metal complexes and are conventionally considered to have little effect on the reaction products. Our work identifies that the presence of ancillary ligand in Pd‐diimine catalyzed polymerizations of α‐olefins can drastically alter reactivity. The addition of different amounts of acetonitrile allows for switching between distinct reaction modes: isomerization–polymerization with high branching (0 equiv.), regular chain‐walking polymerization (1 equiv.), and alkene isomerization with no polymerization (>20 equiv.). Optimization of the isomerization reaction mode led to a general set of conditions to switch a wide variety of diimine complexes into efficient alkene isomerization catalysts, with catalyst loading as low as 0.005 mol %.
A noninvasive and qualitative bioluminescent assay for express diagnostics of athletes' responses to physical exertion
Authors: Kratasyuk Valentina A. , Stepanova Lyudmila V. , Ranjan Rajeev , Sutormin Oleg S. , Pande Shubhra , Zhukova Galina V. , Miller Olga M. , Maznyak Natalya V. , Kolenchukova Oksana A. 
Published: September 2020

AbstractUpcoming professional sports authorities seek rapid noninvasive biosensing tools for regular monitoring of athletes' physiological states. The analysis of saliva through luminescence‐based biosensors has been perceived as a suitable candidate for such purposes. The present study reports a qualitative bioluminescence assay based on a coupled enzyme system that consists of bacterial luciferase (BLuc) and nicotinamide adenine dinucleotide (NADH):flavin mononucleotide (FMN) oxidoreductase (Red), BLuc‐Red, for the express diagnostics of athletes' stress levels before and after physical exertion. The volunteers who participated in the study were grouped as freestyle wrestlers and students who adapted to different levels of physical activities. Under physical exertion modelling conditions, the influence of participant saliva on BLuc‐Red catalyzed light emission was investigated. Results showed a significant increase in residual luminescence (Iexp, mean maximum bioluminescence intensity of the experimental measurement (Iexp); Ic, luminescence intensity in control; Iexp/Ic, %) values for participants in the wrestler group while a decrease in the student group (P < 0.05). Such contrasting residual luminescence values in both groups were found to be dependent on the catalase activity of saliva. The proposed bioluminescence assay can be utilized as a potential nonspecific biosensing tool for determining the physical state of athletes under high loads.
Analyzing biological models and data sets using Jupyter notebooks as an alternate to laboratory‐based exercises during COVID‐19
Authors: Pillay Ché S. 
Published: September 2020

AbstractJupyter notebooks are widely used for data analysis across a large number of scientific disciplines. As a result of the COVID‐19 pandemic, I developed a series of computational exercises using the Jupyter notebook to replace the laboratory exercises usually undertaken in my course. My students had no prior coding knowledge and therefore these exercises were structured in a “cookbook” format using the susceptible‐infected‐resistant model for disease, data from the Lenski long‐term evolutionary experiment, and a fission yeast transcriptomic data set. Despite limited internet connectivity and on‐line instruction, my students completed these computational exercises and then tested their own hypotheses. Because Jupyter notebooks can be annotated with text and images, student notebooks were submitted for assessment in the form of a structured scientific report. An advantage of this approach was that all the computational analyses presented in these reports could be easily replicated. The notebook and complete instructions used in my course are provided for others who want to adopt this approach.
The position of the common facial vein in neonates: An alternate route for central venous catheter placement
Authors: van Tonder Daniël J. , Keough Natalie , van Niekerk Martin L. , van Schoor Albert N. 
Published: September 2020

AbstractIntroductionWe determine the location of the common facial vein (CFV) in a sample of neonates and assess the safety of this vein as an alternative access route for a central venous catheter (CVC).Materials and MethodsWe dissected both the left and right sides of the neck region in 24 neonatal, formalin‐fixed cadavers, exposing the underlying soft tissues and neurovascular structures. We identified the CFV, which we then pinned together with the internal jugular vein, cervical branch of facial nerve, marginal mandibular branch of the facial nerve, the cricoid cartilage, brachiocephalic vein, and the mastoid and sternal attachments of the sternocleidomastoid muscle. We measured the CFV and the related pinned structures.ResultsIn neonates, the CFV intersected the anterior border of sternocleidomastoid on average 19.53 mm (left) and 21.73 mm (right) from its sternal attachment.ConclusionWe found the CFV inferior to the upper one third and just superior to half of the length of the sternocleidomastoid muscle, indicating a possible “safe‐zone” where a skin incision could be made over the anteromedial border of sternocleidomastoid. The CFV is easily identified from surrounding landmarks. It could be used as a safe, alternative route for inserting a CVC if its average length (8.72 mm) and diameter (1.50 mm) are taken into account.