bluuebunny/crossref_metadata_2025_split huggingface dataset:
Engineering the Architecture of Elastin‐Like Polypeptides: From Unimers to Hierarchical Self‐Assembly
Authors: Saha Soumen , Banskota Samagya , Roberts Stefan , Kirmani Nadia , Chilkoti Ashutosh 
Published: February 2020

AbstractWell‐defined tunable nanostructures formed through the hierarchical self‐assembly of peptide building blocks have drawn significant attention due to their potential applications in biomedical science. Artificial protein polymers derived from elastin‐like polypeptides (ELPs), which are based on the repeating sequence of tropoelastin (the water‐soluble precursor to elastin), provide a promising platform for creating nanostructures due to their biocompatibility, ease of synthesis, and customizable architecture. By designing the sequence and composition of ELPs at the gene level, their physicochemical properties can be controlled to a degree that is unmatched by synthetic polymers. A variety of ELP‐based nanostructures are designed, inspired by the self‐assembly of elastin and other proteins in biological systems. The choice of building blocks determines not only the physical properties of the nanostructures, but also their self‐assembly into architectures ranging from spherical micelles to elongated nanofibers. This review focuses on the molecular determinants of ELP and ELP‐hybrid self‐assembly and formation of spherical, rod‐like, worm‐like, fibrillar, and vesicle architectures. A brief discussion of the potential biomedical applications of these supramolecular assemblies is also included.
Tunable Electronic Properties and Potential Applications of 2D GeP/Graphene van der Waals Heterostructure
Authors: Zeng Hui , Chen Ru‐Shan , Yao Ge 
Published: February 2020

AbstractHeterostructure of various 2D semiconductors have attracted extensive attention due to their tunable electronic properties and tremendous application potential. Using first‐principles calculations, the electronic properties of a GeP/graphene van der Waals heterostructure are studied and the physical mechanism of its properties modulated by strain and electric field are examined. The calculations reveal that not only the electronic properties of the GeP/Graphene heterostructure, but also the position of the graphene's Dirac cone, can be modulated by uniaxial strain. Interestingly, uniaxial strain can induce p‐type to n‐type Schottky contact transition and its band alignment allows photocatalytic water splitting. The band edges of the GeP relative to that of graphene are effectively modulated by transverse electric field. These findings provide comprehensive understanding of fundamental properties of the GeP/graphene heterostructure and its tunable electronic properties through strain engineering and electric fields, which will be helpful to the application of 2D GeP‐based nanodevices.
Thermoelectric Characterization Platform for Electrochemically Deposited Materials
Authors: Barati Vida , Garcia Fernandez Javier , Geishendorf Kevin , Schnatmann Lauritz Ule , Lammel Michaela , Kunzmann Alexander , Pérez Nicolás , Li Guodong , Schierning Gabi , Nielsch Kornelius , Reith Heiko 
Published: February 2020

AbstractSuccessful optimization of the thermoelectric (TE) performance of materials, described by the figure of merit zT, is a key enabler for its application in energy harvesting or Peltier cooling devices. While the zT value of bulk materials is accessible by a variety of commercial measurement setups, precise determination of the zT value for thin and thick films remains a great challenge. This is particularly relevant for films synthesized by electrochemical deposition, where the TE material is deposited onto an electrically conductive seed layer causing an in‐plane short circuit. Therefore, a platform for full in‐plane zT characterization of electrochemically deposited TE materials is developed, eliminating the impact of the electrically conducting seed layer. The characterization is done using a suspended TE material within a transport device which was prepared by photolithography in combination with chemical etching steps. An analytical model to determine the thermal conductivity is developed and the results verified using finite element simulations. Taken together, the full in‐plane zT characterization provides an inevitable milestone for material optimization under realistic conditions in TE devices.
Electron‐Beam‐Related Studies of Halide Perovskites: Challenges and Opportunities
Authors: Ran Junhui , Dyck Ondrej , Wang Xiaozheng , Yang Bin , Geohegan David B. , Xiao Kai 
Published: February 2020

AbstractElectron beam microscopy and related characterization techniques play an important role in revealing the microstructural, morphological, physical, and chemical information of halide perovskites and their impact on associated optoelectronic devices. However, electron beam irradiation usually causes damage to these beam‐sensitive materials, negatively impacting their device performance, and complicating this interpretation. In this article, the electron microscopy and spectroscopy techniques are reviewed that are crucial for the understanding of the crystallization and microstructure of halide perovskites. In addition, special attention is paid to assessing and mitigating the electron beam‐induced damage caused by these techniques. Since the halide perovskites are fragile, a protocol involving delicate control of both electron beam dose and dose rate, coupled with careful data analysis, is key to enable the acquisition of reliable structural and compositional information such as atomic‐resolution images, chemical elemental mapping and electron diffraction patterns. Limiting the electron beam dose is critical parameter enabling the characterization of various halide perovskites. Novel methods to unveil the mechanisms of device operation, including charge carrier generation, diffusion, and extraction are presented in scanning electron microscopy studies combined with electron‐beam‐induced current and cathodoluminescence mapping. Future opportunities for electron‐beam‐related characterizations of halide perovskites are also discussed.
Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes
Authors: Ouyang Bin , Artrith Nongnuch , Lun Zhengyan , Jadidi Zinab , Kitchaev Daniil A. , Ji Huiwen , Urban Alexander , Ceder Gerbrand 
Published: February 2020

AbstractFluorine substitution is a critical enabler for improving the cycle life and energy density of disordered rocksalt (DRX) Li‐ion battery cathode materials which offer prospects for high energy density cathodes, without the reliance on limited mineral resources. Due to the strong Li–F interaction, fluorine also is expected to modify the short‐range cation order in these materials which is critical for Li‐ion transport. In this work, density functional theory and Monte Carlo simulations are combined to investigate the impact of Li–F short‐range ordering on the formation of Li percolation and diffusion in DRX materials. The modeling reveals that F substitution is always beneficial at sufficiently high concentrations and can, surprisingly, even facilitate percolation in compounds without Li excess, giving them the ability to incorporate more transition metal redox capacity and thereby higher energy density. It is found that for F levels below 15%, its effect can be beneficial or disadvantageous depending on the intrinsic short‐range order in the unfluorinated oxide, while for high fluorination levels the effects are always beneficial. Using extensive simulations, a map is also presented showing the trade‐off between transition‐metal capacity, Li‐transport, and synthetic accessibility, and two of the more extreme predictions are experimentally confirmed.
Hydrodynamic analysis of an axial impeller in a non‐Newtonian fluid through particle image velocimetry
Authors: Fernandes del Pozo David , Liné Alain , Van Geem Kevin M. , Le Men Claude , Nopens Ingmar 
Published: February 2020

AbstractThe rheology of non‐Newtonian fluids in agitated vessels is complex making equipment sizing more an art than a science. To increase our understanding and to resolve the data gap for computational fluid dynamics validation, we present a detailed particle image velocimetry study of the hydrodynamics of Carbopol encountered in a 70 L mechanically mixed (A310) tank at three different rotational speeds (100, 250, 500 rpm). Bulk flow visualizations show that the flow field below the impeller is highly influenced by the rheological behavior of the fluid. Moreover, an analysis of the shear rate and viscosity revealed important spatial heterogeneities. An estimation of the Reynolds number classified the rotational speeds as the onset of the transitional regime (100), in the transitional regime (250) and turbulent conditions (500 rpm). This data set consists of local mean and fluctuating velocities at different locations below the impeller, which are available for validation and further study.
Effect of filler functional groups on the mechanical properties and relevant mechanisms of polydicyclopentadiene nanocomposites
Authors: He Zhi‐Long , Chen Li‐Na , Zhang Li , Ren Hui‐Yan , Xu Meng‐Di , Lou Ye‐Wei 
Published: February 2020

AbstractFiller functionlizetion is an important strategy to enhance the mechanical properties of polymer composites via the realization of polymer/filler coexists compatibly, interfacial bonding and efficacious load transfer between matrix and filler. In this study, to realize the tailored mechanical properties of polydicyclopentadiene (PDCPD) and to gain insight into the effect of functional groups on their properties, functionalized silica (f‐SiO2) with different functional groups is prepared and combined with PDCPD to produce composites. Compared with neat PDCPD, the yield strength of the composite with 0.20 wt% vinyl‐SiO2 decreases and the impact toughness enhances limitedly, whereas the tensile ductility improves by 16 times. For the case with 0.20 wt% phenyl‐SiO2, it is interestingly observed that the yield strength reinforces by 45.3% and the impact toughness increases remarkably by 222.8%. For the case containing 0.20 wt% ethyl‐SiO2, simultaneous promotion in terms of strength and toughness is achieved. More importantly, the reinforcing/toughening and reaction mechanisms of f‐SiO2/PDCPD composites are explored.
Electrocatalysis of N2to NH3by HKUST‐1 with High NH3Yield
Authors: Cao Yueming , Li Peipei , Wu Tengteng , Liu Meiling , Zhang Youyu 
Published: February 2020

AbstractElectrolytic ammonia synthesis from nitrogen at ambient conditions is appearing as a promising alternative to the Haber‐Bosch process which is consuming high energy and emitting CO2. Here, a typical MOF material, HKUST‐1 (Cu−BTC, BTC=benzene‐1,3,5‐tricarboxylate), was selected as an electrocatalyst for the reaction of converting N2to NH3under ambient conditions. At −0.75 V vs. reversible hydrogen electrode, it achieves excellent catalytic performance in the electrochemical synthesis of ammonia with high NH3yield (46.63 μg h−1 mg−1 cat.or 4.66 μg h−1 cm−2) and good Faraday efficiency (2.45%). It is indicated that the good performance of the HKUST‐1 catalyst may originate from the formation of Cu(I). In addition, the catalyst also has good selectivity for N2to NH3.
Hydroxamic Acid‐Piperidine Conjugate is an Activated Catalyst for Lysine Acetylation under Physiological Conditions
Authors: Mizumoto Shinsuke , Xi Siqi , Fujiwara Yusuke , Kawashima Shigehiro A. , Yamatsugu Kenzo , Kanai Motomu 
Published: February 2020

AbstractLysine acylation of proteins is an essential chemical reaction for posttranslational modification and as a means of protein modification in various applications. N,N‐Dimethyl‐4‐aminopyridine (DMAP) derivatives are widely‐used catalysts for lysine acylation of proteins; however, the DMAP moiety mostly exists in a protonated, and thus deactivated, form under physiological conditions due to its basicity. An alternative catalytic motif furnishing higher acylation activity would further broaden the possible applications of chemical lysine acylation. We herein report that the hydroxamic acid‐piperidine conjugate Ph‐HXA is a more active catalytic motif for lysine acetylation than DMAP under physiological conditions. In contrast to DMAP, the hydroxamic acid moiety is mostly deprotonated under aqueous neutral pH, resulting in a higher concentration of the activated form. The Ph‐HXA catalyst is also more tolerant of deactivation by a high concentration of glutathione than DMAP. Therefore, Ph‐HXA might be a suitable catalytic motif for target protein‐selective and site‐selective acetylation in cells.
N‐Centered Radical Directed Remote C−H Bond Functionalization via Hydrogen Atom Transfer
Authors: Kumar Gautam , Pradhan Suman , Chatterjee Indranil 
Published: February 2020

AbstractThe N‐centered radical directed remote C−H bond functionalization via hydrogen‐atom‐transfer at distant sites has developed as an enormous potential tool for the organic synthetic chemists. Unactivated and remote secondary and tertiary, as well as selected primary C−H bonds, can be utilized for functionalization by following these methodologies. The synthesis of the heterocyclic scaffolds provides them extra attention for the modern days′ developments in this field of unactivated remote C−H bonds functionalizations.
How Alkali Cations Catalyze Aromatic Diels‐Alder Reactions
Authors: Vermeeren Pascal , Brinkhuis Francine , Hamlin Trevor A. , Bickelhaupt F. Matthias 
Published: February 2020

AbstractWe have quantum chemically studied alkali cation‐catalyzed aromatic Diels‐Alder reactions between benzene and acetylene forming barrelene using relativistic, dispersion‐corrected density functional theory. The alkali cation‐catalyzed aromatic Diels‐Alder reactions are accelerated by up to 5 orders of magnitude relative to the uncatalyzed reaction and the reaction barrier increases along the series Li+ < Na+ < K+ < Rb+ < Cs+ < none. Our detailed activation strain and molecular‐orbital bonding analyses reveal that the alkali cations lower the aromatic Diels‐Alder reaction barrier by reducing the Pauli repulsion between the closed‐shell filled orbitals of the dienophile and the aromatic diene. We argue that such Pauli mechanism behind Lewis‐acid catalysis is a more general phenomenon. Also, our results may be of direct importance for a more complete understanding of the network of competing mechanisms towards the formation of polycyclic aromatic hydrocarbons (PAHs) in an astrochemical context.
Birnbaum‐Saunders autoregressive conditional range model applied to stock index data
Authors: Leão Jeremias , Lopes Erico , Leão Themis , Nascimento Diego C. 
Published: February 2020

AbstractThis article proposes a new approach to the conditional autoregressive range (CARR) model using the Birnbaum‐Saunders (BS) distribution. The model aims to develop volatility clustering, which incorporates extreme fluctuations, using a time‐varying evolution of the range process called the BSCARR model. Furthermore, diagnosis analysis tools for diagnosis analysis were developed to evaluate the goodness of fit, such as residual analysis, global influence measures based on Cook's distance, and local influence analysis. For illustrative purposes, three real financial market indices are analyzed. A comparison with classical CARR models was also carried out in these examples. The results indicated that the proposed model outperformed some existing models in the literature, especially a recent CARR model based on the gamma distribution even under the presence of atypical cases (observed values).
Actions Speak Louder Than Words: The Role of Action in Self‐Referential Advantage in Children With Autism
Authors: Wuyun Gaowa , Wang Jiao , Zhang Long , Wang Kai , Yi Li , Wu Yanhong 
Published: February 2020

Impaired self‐processing in children with autism spectrum disorder (ASD) is believed to be closely associated with social‐communicative deficits, a core symptom of ASD. In three experiments, we aimed to investigate (a) whether children with ASD exhibited deficient in self‐processing, as reflected by their superior memory for self‐related items as compared to other‐related items, and (b) the role that action played in promoting self‐processing in ASD. In Experiment 1, children with ASD, children with intellectual disability (ID), and typically developing children were asked to memorize items on the cards assigned to them or to the experimenter. The results indicated that the TD and ID groups had a self‐referential memory advantage, but the ASD group did not. Experiments 2 and 3 examined whether the deficit in self‐processing among children with ASDs was ameliorated when participants performed or observed an action to indicate the ownership of the items. We found that when children with ASD performed self‐generated actions or observed virtual actions, they displayed a similar self‐referential memory advantage as the other two groups. Our findings reveal that action plays an important role in the self‐processing in children with ASD, and thereby contribute to a more comprehensive understanding of self‐processing deficits in this population.Autism Res2020, 13: 810–820. © 2020 International Society for Autism Research,Wiley Periodicals, Inc.Lay SummaryWe aimed to study whether children with autism spectrum disorder (ASD) exhibited deficient in self‐processing and the role of action in promoting self‐processing in ASD. We found that the typically developing and intellectual disability groups had a self‐referential memory advantage, but the ASD group did not. However, children with ASD showed a significant self‐referential advantage when they performed or observed an action to indicate the ownership of items. These findings highlight the vital role that action plays in cognitively enhancing their self‐processing.
The Power in Water Infrastructure
Authors: Sibree Anne E. 
Published: February 2020

Key TakeawaysMunicipalities, water districts, and the agricultural industry can use new streamlined hydropower authorizations and exemptions to offset business costs by producing hydroelectric energy.Small hydropower opportunities include experimental and hydrokinetic projects, conduit projects, and projects relying on manmade dams or natural impoundments.Hydropower is a clean energy that provides benefits at multiple levels, adding resilience to the energy grid with a lower carbon footprint.
Are loyalty shares an effective antidote against short‐termism? Empirical evidence from Italy
Authors: Mio Chiara , Soerger Zaro Elise , Fasan Marco 
Published: February 2020

AbstractCorporate short‐termism is arguably one of the main causes of economic, social, and environmental unsustainability. This paper studies the effectiveness of loyalty shares—shares granting extra dividends or voting rights to shareholders holding them for a specified period of time—in limiting short‐termism. Although there are arguments both supporting (antidote view) and opposing (poison view) loyalty shares' effectiveness, empirical evidence on the theme is scant. By employing earnings management as a proxy for corporate short‐termism and by relying on a hand‐collected database of Italian firms, we find that loyalty shares can serve as an effective antidote against short‐termism. This study contributes to academic literature on corporate governance and accounting and informs the debate among policymakers on loyalty shares' effectiveness.
Optical coherence tomography‐defined plaque vulnerability in relation to functional stenosis severity stratified by fractional flow reserve and quantitative flow ratio
Authors: Kanno Yoshinori , Sugiyama Tomoyo , Hoshino Masahiro , Usui Eisuke , Hamaya Rikuta , Kanaji Yoshihisa , Murai Tadashi , Lee Tetsumin , Yonetsu Taishi , Kakuta Tsunekazu 
Published: February 2020

AbstractObjectivesWe sought to investigate that the quantitative flow ratio (QFR) might be associated with optical coherence tomography (OCT)‐defined plaque vulnerability.BackgroundBoth functional stenosis severity and plaque instability are related to adverse clinical outcomes in patients with coronary artery disease. Recent studies have shown an association between physiological stenosis severity and the presence of thin‐cap fibroatheroma (TCFA). Measurement of QFR is a novel method for rapid computational estimation of fractional flow reserve (FFR).MethodsWe investigated 327 de novo intermediate‐to‐severe coronary lesions in 295 stable patients who underwent OCT, FFR, and QFR computation. The lesions were divided into tertiles based on either the FFR or QFR. The OCT findings were compared among these tertiles of FFR and QFR. Each tertile was defined as follows: FFR‐T1 (FFR < 0.72), FFR‐T2 (0.72 ≤ FFR ≤ 0.79), and FFR‐T3 (FFR > 0.79) and QFR‐T1 (QFR < 0.73), QFR‐T2 (0.73 ≤ QFR ≤ 0.78), and QFR‐T3 (QFR > 0.78).ResultsThe prevalence of OCT‐defined TCFA showed graded differences in proportion to the QFR tertiles (25.0% vs. 12.8% vs. 6.6%, p = .003). An overall significant difference in the prevalence of TCFA was found among FFR tertiles (p = .048), although pairwise comparison did not show statistical significance. Compared with FFR‐based classifications, the model that integrated the FFR and QFR categorization improved the incremental reclassification efficacy (relative integrated discrimination improvement, 0.069; p = .002; continuous net reclassification improvement, 0.356; p = .022) for predicting the presence of TCFA.ConclusionsOCT‐defined plaque instability was associated with the QFR in angiographically intermediate‐to‐severe lesions. Compared with the FFR alone, the QFR can provide incremental efficacy in predicting the presence of TCFA.
On the Real Nature of Rh Single‐Atom Catalysts Dispersed on the ZrO2 Surface
Authors: Thang Ho Viet , Pacchioni Gianfranco 
Published: February 2020

AbstractThe nature of a Rh single‐atom catalyst (SAC) stabilized on the surface of tetragonal zirconia, t‐ZrO2, is investigated here by performing extensive DFT calculations on various possible structural models and comparing the resulting spectral properties with existing data from the literature. The models considered include a Rh atom adsorbed on the clean surface, (Rh)ads, Rh atoms stabilized by the reaction with surface OH groups to form direct Rh−O bonds, (RhO)ads, and (RhO2)ads, the interaction of a Rh atom with an OH group, (RhOH)ads, and a Rh atom replacing Zr in the lattice, (Rh)subZr. Also a t‐ZrO2 supported Rh6 cluster has been considered for comparison with Rh single atoms. Surface heterogeneity has been taken into account by computing the various Rh species at terraces and at step sites of the zirconia surface. Based on the calculated adsorption energies, Rh 3d core level binding energies, and stretching frequencies of adsorbed CO and comparison with the experimental data we conclude that the potential candidates for Rh SAC on t‐ZrO2 are (RhO)ads and (RhOH)ads species.