bluuebunny/crossref_metadata_2025_split huggingface dataset:
A Multilevel Analytical Theory for Prediction of Ferroelectric Perovskite Oxide Properties from Composition
Authors: Yadav Suhas , Samanta Atanu , Shafir Or , Grinberg Ilya 
Published: November 2021

AbstractPrediction of properties from composition is a fundamental goal of materials science that is particularly relevant for ferroelectric perovskite oxide solid solutions where compositional variation is a primary tool for material design. Design of ferroelectric oxide solid solutions has been guided by heuristics and first‐principles and Landau–Ginzburg–Devonshire theoretical methods that become increasingly difficult to apply in ternary, quaternary, and quintary solid solutions. To address this problem, a multilevel model is developed for the prediction of the ferroelectric‐to‐paraelectric transition temperature (Tc), coercive field (Ec), and polarization (P) of PbTiO3‐derived ferroelectric solid solutions from composition. The characteristics of the materials at different length scales, starting at the level of the electronic structure and chemical bonding of the constituent ions and ending at the level of collective behavior, are analytically related by using ferroelectric domain walls and cationic off‐center displacements as the key links between the different levels of the model. The obtained composition–structure–property relationships provide a unified quantitatively predictive theory for understanding PbTiO3‐derived solid solutions. Such a multilevel analytical modeling approach is likely to be generally applicable to different classes of ferroelectric perovskite oxides and to other functional properties, and to materials and properties beyond the field of ferroelectrics.
Deep‐Blue Delayed Fluorescence Supramolecular Assembly with Ultrahigh Quantum Yields of 81% from an Extraordinary Source of π–π* Transition
Authors: Deng Yuchen , Li Peng , Zhang Peng , Li Huanrong 
Published: November 2021

AbstractBlue/deep‐blue emission is an essential core element for application in organic optoelectronics, but it remains an enormous challenge in organic afterglow owing to the difficulties in the stabilization of the high‐lying triplet excited state. Here, an effective approach to develop a deep‐blue delayed fluorescence (DF) supramolecular assembly with long lifetime and record‐high quantum efficiency up to 0.62 s and 81%, respectively, is proposed via the increase in the delocalization degree of guest molecules induced by the co‐assembly of guest molecules with Laponite (Lap) achieved via simple solvent‐free grinding approach. Thereby the excitation energy of singlet excited states of π–π* transition (S1 (1(π, π*))) decreases, making the π–π* transition of CC bonds as the main intersystem crossing (ISC) pathway from S1 to triplet excited states (T1) dominate the blue DF spectrum. Surprisingly, (TPA)n@Lap still exhibits excellent afterglow characteristics with long lifetime of 0.567–0.481 s and high quantum efficiency of 72%–41% even in aqueous environments with water content from 20% to 98%. Benefiting from the excellent property, the visual detection of Fe3+ in water environment and high‐level information encryption application are exhibited. These results provide an important foundation for the development of blue/deep‐blue afterglow materials with high efficiency and may inspire extensive applications in the future.
Temperature Dependent Exciton Funnel Dynamics in Uniform Strain Gradient Field Observed by Time‐Resolved Photoluminescence
Authors: Fu Xuewen , Chen Xiang , Jacopin Gwenole , Shahmohammadi Mehran , Zhang Chuwei , Liu Fang , Liu Ren , Ganière Jean‐Daniel , Liao Zhi‐Min , Deveaud Benoit , Yu Dapeng 
Published: November 2021

AbstractElastic strain engineering is an important way to reversibly tune the properties of micro/nanoscale semiconductors for promising applications in the emerging advanced nanotechnologies, such as the strain enhanced high‐mobility transistors, nanogenerators, etc. However, direct observation and control of energetic carrier dynamics with precise strain gradient fields remains a challenge. Here, observation of temperature‐dependent exciton funnel dynamics is reported in a precisely controlled strain gradient field by time‐resolved photoluminescence. An efficient exciton hopping process is revealed at picosecond time scale as the donor‐bound excitons in ZnO microwires funnel along the strain gradient, which strongly depends on the temperature. Combined experiments and simulations unravel that, in addition to the exciton funnel by the strain gradient, both the excitation efficiency and emission lifetime of the excitons increase gradually from the compressive side to the tensile side due to the role of local strain regulation. The results give a clear physical picture of the energetic carrier dynamics in the strain gradient field in semiconductors, which provides a promising paradigm for the design of high‐performance optoelectronic devices.
Genetic structure analysis of the cyprinid Oxygymnocypris stewartii
Authors: Dong Le , Tong Guangxiang , Yang Xiaoxing , Li Lei , Yan Ting , Ma Kai , Yin Jiasheng , Ma Bo , Kuang Youyi 
Published: November 2021

AbstractOxygymnocypris stewartii is a cold‐water cyprinid indigenous to China, where it inhabits the Yarlung Zangbo river and its tributaries at high elevations on the Qinghai–Tibet plateau. Owing to its restricted distribution and a gradual reduction in population size, this fish is listed as near threatened on the IUCN Red List, and it is classified as endangered at the national level. To investigate the species’ genetic diversity, this study used 26 pairs of microsatellite markers to analyse the genetic structure of six geographic populations of O. stewartii in the Yarlung Zangbo river basin (YZRB). The results showed moderate genetic diversity in O. stewartii, with an average effective number of alleles of 2.4052, expected heterozygosity of 0.4759, and polymorphism information content of 0.4210. Genetic structure analysis detected significant differentiation among the six populations (p < 0.05). Bayesian inference of ancestral lineage indicated the populations comprise two genetically distinct groups. Small effective population sizes are possibly an outcome of a reduction in the whole population and obstacles to gene exchange among geographic populations. Analysis of gene flow found evidence of asymmetrical migration, with migration from larger to smaller populations. This research provides a genetic basis for protection of this threatened species, with O. stewartii in the YZRB deserving urgent protection.
Multiple Wavelength Photopolymerization of Stable Poly(Catecholamines)‐DNA Origami Nanostructures**
Authors: Winterwerber Pia , Whitfield Colette J. , Ng David Y. W. , Weil Tanja 
Published: November 2021

AbstractThe synthesis of multicomponent polymer hybrids with nanometer precision is chemically challenging in the bottom‐up synthesis of complex nanostructures. Here, we leverage the fidelity of the DNA origami technique to install a multiple wavelength responsive photopolymerization system with nanometer resolution. By precisely immobilizing various photosensitizers on the origami template, which are only activated at their respective maximum wavelength, we can control sequential polymerization processes. In particular, the triggered photosensitizers generate reactive oxygen species that in turn initiate the polymerization of the catecholamines dopamine and norepinephrine. We imprint polymeric layers at designated positions on DNA origami, which modifies the polyanionic nature of the DNA objects, thus promoting their uptake into living cells while preserving their integrity. Our herein proposed method provides a rapid platform to access complex 3D nanostructures by customizing material and biological interfaces.
Self‐healable and recyclable nitrile rubber based on thermoreversible ionic crosslink network
Authors: Zainol Mohd Hafiz , Ariff Zulkifli Mohamad , Omar Mohd Firdaus , Ping Tan Mei , Shuib Raa Khimi 
Published: November 2021

AbstractIn this work, commercial carboxylated nitrile butadiene rubber (XNBR) was ionically crosslinked with zinc thiolate forming reversible ionic salt bonding between carboxy groups (COOH) in XNBR chains and Zn2+ ions from zinc thiolate. The reversible nature of the ionic crosslinks allows rearrangement of rubber molecular chains under an external heat and provides self‐healing capability to the materials. The amount of zinc thiolate was varied at five levels (10, 20, 30, 40, and 50 per hundred rubber (phr) to assess the maximum reaction between COOH and Zn2+ ion for the formation of ionic crosslink networks. Evidence that ionic crosslinks formed within the materials was determined by the increased of curing torque and the chemical interaction was identified by Fourier transform infrared spectroscopy. An equilibrium swelling testing quantitatively measured the ionic crosslink density within the material and XNBR with 30‐phr zinc thiolate showed the highest ionic crosslink density. The results revealed that, damaged XNBR with 30 phr zinc thiolate able to recover 98% of its initial properties under thermal healing at 150°C for 10 min. Furthermore, the material can be reprocessed and recycled for three times without compromising its initial properties. Perhaps, the tensile strength increased 360% at approximately 23 MPa, after third recycling process. In addition, the self‐healing XNBR also have excellent weldability on the damage sample, which shows high potential for repairing of existing rubber products installed in heavy engineering applications.
Manufacturing and photocrosslinking of a new bio‐based dimethacrylate resulting in hydrophobic crosslinked films
Authors: Sanay Berran , Strehmel Bernd , Strehmel Veronika 
Published: November 2021

AbstractA new bio‐based dimethacrylate (EMHO) consisting of three isomers, that is (ethane‐1,2‐diyl‐bis(9‐methacryloyloxy‐10‐hydroxy octadecanoate) [EMHO‐i1], ethane‐1,2‐diyl‐9‐hydroxy‐10‐methacryloyloxy‐9′‐methacryloyloxy‐10′‐hydroxy octadecanoate [EMHO‐i2], and ethane‐1,2‐diyl‐bis(9‐hydroxy‐10‐methacryloyloxy octadecanoate [EMHO‐i3]), was made by a three‐step reaction starting from esterification of oleic acid with ethylene glycol followed by epoxidation in a second step, and epoxy ring‐opening reaction with methacrylic acid in a third step. The new dimethacrylate obtained was photocured applying ultra‐violet technology to receive a neat polymer on the one hand and in the presence of a further methacrylate, such as 4‐(4‐methacryloyloxyphenyl)‐butan‐2‐one (MAPO) or methyl 9‐(1H‐imidazol‐1‐yl)‐10‐(methacryloyloxy)‐octadecanoate and methyl 9‐(methacryloyloxy)‐10‐(1H‐imidazol‐1‐yl)‐octadecenoate available as isomer mixture (MIMAO), on the other hand. The photopolymerization kinetic study applying photo‐differential scanning calorimetry technology showed that the addition of MAPO or MIMAO during photocuring resulted in an increase in both polymerization rate and final conversion on monomer in comparison with the homopolymerization of EMHO. As expected, the network density obtained by the study of the elastic modulus of the copolymers was reduced compared to the homopolymer caused by the presence of the methacrylate MAPO or MIMAO comprising only one polymerizable functional group. The crosslinked polymer films contain high gel content. Those films made by using an excess of MAPO showed a glass transition above room temperature caused by the aromatic ring comprising in MAPO. High contact angle values for water indicate the high hydrophobicity of the crosslinked polymer films that is attributed to the long alkyl chains contained in the bio‐based dimethacrylate. The copolymer made from the bio‐based dimethacrylate with MAPO excess may be interesting for application as a water‐repellent coating for surface protection and protection against corrosion.
Social, spatial and isotopic niche partitioning identify an estuarine community of bottlenose dolphins as a discrete management unit
Authors: Nicholson Krista , Loneragan Neil , Finn Hugh , Bejder Lars 
Published: November 2021

Abstract

Investigations of population structure across multiple niche dimensions can identify discrete management units within populations. This study examined social, spatial and isotopic niche partitioning in Indo‐Pacific bottlenose dolphins (Tursiops aduncus) across ca. 600 km2 of coastal and estuarine waters in south‐western Australia, to evaluate whether estuarine dolphins should be treated as a discrete management unit.
Photo‐identification data and tissue samples were collected in 2016 and 2017 in a study area covering the Peel‐Harvey Estuary (PHE) and adjacent coastal waters. A total of 1,038 dolphin groups were encountered, and 481 individuals were identified. Tissue samples for stable isotope (δ13C and δ15N) analyses were collected from 96 individuals. Social structure and complexity analyses were conducted, full and core activity spaces were identified, and their size estimated for identified social communities. Differences in stable isotope composition among individuals and communities were examined.
A socially, spatially and isotopically distinct dolphin community occurred in the PHE. The coastal waters contained four socially and spatially, but not isotopically, distinct communities as well as a substantial number of dolphins (n = 185) that were sighted infrequently and therefore were not assigned to any community. Individuals formed three levels of relationships; the majority (78%) were weak association relationships (mean half‐weight index 0.006). The estuarine community had significantly higher mean δ13C and significantly lower mean δ15N values than any of the coastal communities.
There is a strong scientific basis for treating the PHE dolphin community as a discrete management unit. The estuarine and coastal communities occupied different social environments, with coastal individuals sharing space with more transient individuals. This study shows the value of integrating information from multiple niche dimensions when identifying management units, and the need to consider all encountered individuals in management planning.
Septal deviation in the nose of the longest faced crocodylian: A description of nasal anatomy and airflow in the Indian gharial (Gavialis gangeticus) with comments on acoustics
Authors: Bourke Jason M. , Fontenot Nicole , Holliday Casey 
Published: November 2021

AbstractThe remarkably thin rostrum in the Indian gharial (Gavialis gangeticus) imparts challenges to nasal physiology. Competition for space in the slim jaws necessitates a thin nasal septum, leaving this taxon susceptible to nasal passage abnormalities such as septal deviation. Here we describe the nasal anatomy of gharials based on multiple individuals including one that showcases an extreme instance of nasal septum deviation. We found that gharials have both confluent nostrils and choanae, which may be important for their unique nasal acoustics. The deviated nasal septum in the female showed distinct waviness that affected the nasal passages by alternately compressing them. We performed a computational fluid dynamic analysis on the nasal passages to visualize the effects of septal deviation on airflow. Our analysis found the deviated septum increased nasal resistance and wall shear stress during respiration, resulting in unequal distribution of the air field between both sides of the nasal passage. Our findings indicate that gharials—and potentially other longirostrine crocodylians—may be particularly susceptible to septal deviations. Lastly, we observed pterygoid bullae to be present in both sexes, though their morphology differed. Airflow in the male pterygoid bullae produced a Bernoulli effect which may be responsible for the unique “pop” sounds recorded in this species.
A comparison between β‐tricalcium phosphate and chitosanpoly‐caprolactone‐based3Dmelt extruded composite scaffolds
Authors: Yoshida Minami , Turner Paul R. , McAdam Christopher John , Ali Mohammed Azam , Cabral Jaydee D. 
Published: November 2021

AbstractMelt extrusion 3D printing has become an attractive additive manufacturing technology to construct degradable scaffolds as tissue precursors in order to create clinically relevant medical devices. Towards this end, a commonly used synthetic polyester, poly‐caprolactone (PCL), was used to make scaffolds composed of different biomaterial compositions to increase bioactivity using 3D melt pneumatic extrusion technology. Varying ratios of the natural biopolymer, chitosan, or the bioceramic, β‐tricalcium phosphate (TCP) were blended with PCL to fabricate support scaffolds with three‐dimensional (3D) architecture for human bone‐marrow derived mesenchymal stem cell (hBMSC) growth for potential bone regeneration application. In this study, basic printing requirements as well as biomaterial dynamic mechanical (DMA), elemental, and thermogravimetric (TGA) analysis results demonstrate material homogeneity as well as thermal stability. Scaffold morphology and microarchitecture were assessed using scanning electron microscopy (SEM) alongsidein vitroscaffold degradation and biological characterisation. Human BMSC proliferation was assessed using fluorescence imaging, and quantitated via the 3‐(4, 5‐dimethylthiazol‐2‐yl)‐2, 5‐diphenyltetrazolium bromide (MTT) colorimetric assay. Thesein vitrocell viability studies revealed that the highest chitosan concentration blend of 20% favoured the most hBMSC growth, exhibited the most swelling, and showed minimal degradation after 28 days. The 20% TCP blend had the second highest hBMSC growth, exhibited moderate swelling, and the fastest degradation rate. Overall, this study demonstrates the first direct comparison of a natural biopolymer‐based, that is, chitosan, 3D melt extruded PCL composite with that of a bioceramic‐based, that is, β‐TCP, PCL composite and their effects on hBMSC 3D proliferation. 3D melt extruded PCL‐based composite scaffolds methodology offers a straightforward way to print scaffolds with good shape fidelity, interconnected porosities and enhanced bioactivity; and demonstrates their potential use for regenerative, bone repair applications.
New C9‐Monoterpenoid Alkaloids Featuring a Rare Skeleton with Anti‐Inflammatory and Antiviral Activities from Forsythia suspensa
Authors: Li Wei , Sun Li‐Tong , Zhao Lin , Yue Xi‐Dian , Dai Sheng‐Jun 
Published: November 2021

AbstractForsyqinlingines C (1) and D (2), two C9‐monoterpenoid alkaloids bearing a rare skeleton, were isolated from the ripe fruits of Forsythia suspensa. Their structures, including absolute configurations, were fully elucidated by extensive spectroscopic data and ECD experiments. The plausible biogenetic pathway for compounds 1 and 2 was also proposed. In vitro, two C9‐monoterpenoid alkaloids showed anti‐inflammatory activity performed by the inhibitory effect on the release of β‐glucuronidase in rat polymorphonuclear leukocytes (PMNs), as well as antiviral activity against influenza A (H1N1) virus and respiratory syncytial virus (RSV).
Homology Modeling and Molecular Dynamics Simulations ofTrypanosoma cruziPhosphodiesterase b1
Authors: Llanos Manuel A. , Alberca Lucas N. , Larrea Salomé C. Vilchez , Schoijet Alejandra C. , Alonso Guillermo D. , Bellera Carolina L. , Gavenet Luciana , Talevi Alan 
Published: November 2021

AbstractCyclic nucleotide phosphodiesterases have been implicated in the proliferation, differentiation and osmotic regulation of trypanosomatids; in some trypanosomatid species, they have been validated as molecular targets for the development of new therapeutic agents. Because the experimental structure ofTrypanosoma cruziPDEb1 (TcrPDEb1) has not been solved so far, an homology model of the target was created using the structure ofTrypanosoma bruceiPDEb1 (TbrPDEb1) as a template. The model was refined by extensive enhanced sampling molecular dynamics simulations, and representative snapshots were extracted from the trajectory by combined clustering analysis. This structural ensemble was used to develop a structure‐based docking model of the target. The docking accuracy of the model was validated by redocking and cross‐docking experiments using all available crystal structures of TbrPDEb1, whereas the scoring accuracy was validated through a retrospective screen, using a carefully curated dataset of compounds assayed against TbrPDEb1 and/or TcrPDEb1. Considering the results fromin silicovalidations, the model may be applied in prospective virtual screening campaigns to identify novel hits, as well as to guide the rational design of potent and selective inhibitors targeting this enzyme.
Peppermint Essential Oil and Its Major Volatiles as Protective Agents against Soft Rot Caused by Fusarium sambucinum in Cera Pepper (Capsicum pubescens)
Authors: Pérez‐Vázquez Marco Antonio Kevin , Pacheco‐Hernández Yesenia , Lozoya‐Gloria Edmundo , Mosso‐González Clemente , Ramírez‐García Sergio A. , Romero‐Arenas Omar , Villa‐Ruano Nemesio 
Published: November 2021

AbstractCera pepper (Capsicum pubescens) is an exotic fruit considered as a rich source of nutraceuticals with known benefits for human health and also an economic resource for local producers in Mexico. The present investigation reports on the in vitro and in situ antifungal activity of the essential oil from Mentha piperita and its two major volatiles (menthol and menthone) against Fusarium sambucinum, which is a causal agent of soft rot in cera pepper. The application of these components in pepper fruits previously infected with F. sambucinum caused a significant delay (p<0.05) in the emergence of soft rot symptoms. This effect was reflected in the maintenance of pH and fruit firmness during a period of 10 days. The nutrimental content of the fruits (protein, fiber, fat and other proximate parameters) was conserved in the same period of time. The nutraceutical content of these fruits was estimated by the quantification of seven carotenoids (violaxanthin, cis‐violaxanthin, luteoxanthin, antheraxanthin, lutein, zeaxanthin and β‐carotene), ascorbic acid and capsaicinoids (capsaicin and dihydrocapsaicin). According to our results, the essential oil from M. Piperita and its major volatiles exerted a preservative effect on these metabolites. Our findings demonstrated that the essential oil of M. Piperita and its major volatiles represent an ecological alternative for the control of fusariosis caused by F. sambucinum in cera peppers under postharvest conditions.
Effect of the Reliability on the Success of Hydrogen Technologies
Authors: Müller Karsten 
Published: November 2021

AbstractReliability of a technology influences several aspects relevant for its long‐term market success. Hydrogen is generally considered to have a realistic chance to play a major role in a future energy system. However, reliability of the respective hydrogen technologies will be an important factor in the question whether they will succeed or not. Reliability engineering offers a number of methodologies to determine reliability of a new technology, find ways of improving it, optimize economics, and identify risks to humans or the environment. In this work, it is demonstrated how reliability influences the cost optimum. Furthermore, it is outlined that the most profitable solution requires a little more investment to avoid loss of revenue due to failing systems needed for the minimum in total costs.