bluuebunny/crossref_metadata_2025 huggingface dataset:
Discovery-learning in grammar education: a study on anaphoric pronouns
Authors: Batalha Joana
Published: October 2022

In the last decades, in the Portuguese educational context, as in other countries, grammar has been a central topic of debate in L1 education. Since 2001, a perspective of grammar education as explicit knowledge of language has prevailed in the Portuguese L1 curriculum. From this perspective, inspired by proposals of the Anglo-Saxon movement of language awareness, the main goal of grammar education is to develop the implicit knowledge that children already have and use into an increasingly reflected and explicit knowledge. In this conception, which supposes that «most of data needed to teach grammar is in children’s heads» (Hudson 1992), discovery-learning approaches seem to be particularly adequate. Founded by Bruner and brought into grammar education by Hudson, this learning approach gives the student a central role and reflection upon language is stimulated through scientific reasoning. In this article, we will refer to a study on the comprehension of anaphoric pronouns in which a discovery-learning approach, the «grammar lab», was used with 20 students in grade 4. Proposed by Duarte (1992, 2008) after Hudson (1992) and sharing characteristics with other approaches (e.g., the «linguistic inquiry» by O’Neil and colleagues), the grammar lab allows students to use their intuitive knowledge and guides them to observe linguistic data, to test and validate hypotheses about language. In our study, which investigated relations between explicit knowledge and reading, students were guided to reflect upon different properties of anaphoric pronouns to develop strategies to identify antecedents of pronouns in a reading task. Some of the materials used will be presented and the main results obtained, which show positive effects of this approach in grammar education, will be discussed.
La pragmatica dell’articolo determinativo plurale in italiano: un caso di studio
Authors: Pittaluga Roberta
Published: October 2022

La categoria della determinazione (o indeterminazione) è comune a tutte le lingue e in italiano è grammaticalizzata e si presenta sotto forma di articoli. Gli articoli sono da sempre considerati una delle caratteristiche della grammatica italiana che gli studenti di madrelingua russa trovano ostica. Ciò si deve in parte alla presenza di numerose eccezioni alle regole, in parte all’esistenza di una terminologia che, invece di semplificare, complica le cose. L’analisi della produzione scritta di studenti russi di italiano ha dimostrato che circa un terzo degli errori nell’uso degli articoli riguarda la contrapposizione della categoria definito vs indefinito al plurale (ho passato le/delle vacanze bellissime). Una fase di discussione con gli studenti ha portato alla luce il fatto che molto spesso non sono in grado di «sentire» la differenza, soprattutto a livello pragmatico (e quindi implicazionale) tra i due articoli. A questo proposito, una riflessione metalinguistica incentrata sull’applicazione dei concetti chiave della grammatica valenziale può essere un efficace strumento per colmare lo scarto che esiste tra conoscenze teoriche e applicazione pratica.
«Llibre de la Cort del justícia Pere Penedés (Alcoi, 1320)», transcripció, Josep Lluís Santonja i Vicent Cabanes; estudi lingüístic i glossari, Vicent Cabanes, Alcoi, Arxiu Municipal d’Alcoi, 2021, 790 p.
Authors: Martí Mestre Joaquim
Published: October 2022

Ressenya sobre el Llibre de la Cort del justícia Pere Penedés (Alcoi, 1320), transcripció, Josep Lluís Santonja i Vicent Cabanes; estudi lingüístic i glossari, Vicent Cabanes, Alcoi, Arxiu Municipal d’Alcoi, 2021, 790 p., ISBN: 0978-84-16186-33-40.
Godard, la última utopía
Authors:   Universitat Oberta de Catalunya, Gozalo Salellas Ignasi
Published: October 2022

La muerte voluntaria del cineasta e intelectual francosuizo Jean-Luc Godard por suicidio asistido ante la imposibilidad de hacer frente a los daños paliativos diagnosticados constituye el último acto de rebeldía de la gran mente privilegiada –tan revolucionaria formalmente como osada y polémica– del arte del siglo XX. El cine queda huérfano, de músculo y de alma.
Supply Chain Information Collaborative Simulation Model Integrating Multi-Agent and System Dynamics
Authors: Yang Ning , Ding Yingzi , Leng Junge , Zhang Lei
Published: October 2022

Supply chain collaboration management is a systematic, integrated and agile advanced management mode, which helps to improve the competitiveness of enterprises and the entire supply chain. In order to realise the synergy of supply chain, the most important is to realise the dynamic synergy of information. Here we proposed a strategy to integrate system dynamics and multi-agent system modelling methods. Based on the strategy of supply chain information sharing and coordination, a two-level aggregation hybrid model was designed and established. Through the computer simulation analysis of the two modes before and after information collaboration, it is found that under the information collaboration mode, the change trend of order or inventory of suppliers and manufacturers always closely matches that of retailers. After the implementation of supply chain information coordination, ordering and inventory can be reasonably planned and matched, and problems such as over-stocking or short-term failure to meet order demands caused by poor information communication will no longer occur, which can greatly reduce the “bullwhip effect”.
Modelling Distribution Routes in City Logistics by Applying Operations Research Methods
Authors: Stopka Ondrej
Published: October 2022

The article focuses on the up-to-date subject from the practical as well as scientific point of view. It specifically discusses a proposal of an approach concerning transport or distribution problems in the range of city logistics and investigates possibilities to use opted operations research methods in this particular area. Specific suggestions lie first and foremost in using selected tools of operations research (i.e. a set of methods concerning vehicle routing problem) to model multiple variants of distribution paths from a determined hub to multiple spokes in order to minimise the overall travelled distance in an urban area. As far as the very research goes, to define distribution paths to supply multiple logistics objects in the range of city logistics, ensuing methods are step by step used: Clarke-Wright algorithm, Mayer algorithm and the nearest neighbour algorithm. The article consists of a conceptual section, describing the relevant theory as well as data and methods used, the practical part and the section encompassing an assessment of the key findings, along with the discussion. A suitable combination of adequate operations research methods and their application to city logistics issues is where an innovative solution of this research lies.
Broad-scale variation in human genetic diversity levels is predicted by purifying selection on coding and non-coding elements
Authors: Murphy David A , Elyashiv Eyal , Amster Guy , Sella Guy
Published: October 2022

Analyses of genetic variation in many taxa have established that neutral genetic diversity is shaped by natural selection at linked sites. Whether the mode of selection is primarily the fixation of strongly beneficial alleles (selective sweeps) or purifying selection on deleterious mutations (background selection) remains unknown, however. We address this question in humans by fitting a model of the joint effects of selective sweeps and background selection to autosomal polymorphism data from the 1000 Genomes Project. After controlling for variation in mutation rates along the genome, a model of background selection alone explains ~60% of the variance in diversity levels at the megabase scale. Adding the effects of selective sweeps driven by adaptive substitutions to the model does not improve the fit, and when both modes of selection are considered jointly, selective sweeps are estimated to have had little or no effect on linked neutral diversity. The regions under purifying selection are best predicted by phylogenetic conservation, with ~80% of the deleterious mutations affecting neutral diversity occurring in non-exonic regions. Thus, background selection is the dominant mode of linked selection in humans, with marked effects on diversity levels throughout autosomes.
Design of C band Bandpass Filter using Fractal based Symmetrical Ring Resonator
Authors: Sowjanya A. , Vakula D.
Published: October 2022

Symmetrical ring resonator metamaterial along with fractal boundary is proposed for Band Pass Filter (BPF) design in this paper. A combination of symmetrical ring resonators and vias is used for designing a bandpass filter. Bandpass filter with low insertion loss, better fractional bandwidth even at higher frequencies is achieved by using moore fractal applied symmetrical ring metamaterial resonators along the microstrip transmission line. The operating frequency range of the simulated filter is in the C-band between 5.47 GHz - 6 GHz having fractional bandwidth (FBW) of 9.25% and with a minimum insertion loss of 1.2 dB. Application of moore fractal to the above implementation improved the bandwidth of the filter. Fractal applied symmetrical ring resonator simulated filter operates in the C-band between 7.15 GHz - 8.15 GHz having FBW of 13%, with a minimum insertion loss of 1 dB. The proposed filter is simulated, fabricated and S-parameters are measured using network analyzer N5222A. S-parameters results of fractal applied symmetrical ring resonator filter realized from simulations match closely with those from measurements results performed on prototypes but with a small shift in a frequency range. The measured filter operates in 6.95 GHz - 7.8 GHz having FBW of 11.5%, with a minimum insertion loss of 0.4 dB.
Maximum aerobic speed, maximum oxygen consumption, and running spatiotemporal parameters during an incremental test among middle- and long-distance runners and endurance non-running athletes
Authors: Casado Arturo , Tuimil José Luis , Iglesias Xavier , Fernández-del-Olmo Miguel , Jiménez-Reyes Pedro , Martín-Acero Rafael , Rodríguez Ferran A.
Published: October 2022

Background

Maximal aerobic speed (MAS) is a useful parameter to assess aerobic capacity and estimate training intensity in middle- and long-distance runners. However, whether middle- and long-distance runners reach different levels of MAS compared to other endurance athletes with similar V̇O2max has not been previously studied. Therefore, we aimed to compare V̇O2max, MAS and spatiotemporal parameters between sub-elite middle- and long-distance runners (n = 6) and endurance non-runners (n = 6). In addition, we aimed to compare the maximal blood lactate concentration [BLa] experienced by participants after conducting these tests.

Methods

Telemetric portable respiratory gas analysis, contact and flight time, and stride length and rate were measured using a 5-m contact platform during an incremental test at a synthetic athletics track. V̇O2, heart rate, respiratory quotient values in any 15 s average period during the test were measured. [BLa] was analyzed after the test . Running spatiotemporal parameters were recorded at the last two steps of each 400 m lap. A coefficient of variation (%CV) was calculated for each spatiotemporal variable in each participant from 8 km h−1 onwards.

Results

Whereas runners reported faster MAS (21.0 vs. 18.2 km h−1) than non-runners (p  =  0.0001, ES = 3.0), no differences were found for V̇O2max and maximum blood lactate concentration during the running tests (p > 0.05). While significant increases in flight time and stride length and frequency (p < 0.001, 0.52 ≤ ${\eta }_{p}^{2}$ ≤ 0.8) were observed throughout the tests, decreases in contact time (p < 0.001, ${\eta }_{p}^{2}=0.9$) were reported. Runners displayed a greater %CV (p = 0.015) in stride length than non-runners. We conclude that middle- and long-distance runners can achieve a faster MAS compared to non-running endurance athletes despite exhibiting a similar V̇O2max. This superior performance may be associated to a greater mechanical efficiency. Overall, runners displayed a greater ability to modify stride length to achieve fast speeds, which may be related to a more mechanically efficient pattern of spatiotemporal parameters than non-runners.
Host generalists dominate fungal communities associated with alpine knotweed roots: a study of Sebacinales
Authors: Schön Max Emil , Abarenkov Kessy , Garnica Sigisfredo
Published: October 2022

Bistorta vivipara is a widespread herbaceous perennial plant with a discontinuous pattern of distribution in arctic, alpine, subalpine and boreal habitats across the northern Hemisphere. Studies of the fungi associated with the roots of B. vivipara have mainly been conducted in arctic and alpine ecosystems. This study examined the fungal diversity and specificity from root tips of B. vivipara in two local mountain ecosystems as well as on a global scale. Sequences were generated by Sanger sequencing of the internal transcribed spacer (ITS) region followed by an analysis of accurately annotated nuclear segments including ITS1-5.8S-ITS2 sequences available from public databases. In total, 181 different UNITE species hypotheses (SHs) were detected to be fungi associated with B. vivipara, 73 of which occurred in the Bavarian Alps and nine in the Swabian Alps–with one SH shared among both mountains. In both sites as well as in additional public data, individuals of B. vivipara were found to contain phylogenetically diverse fungi, with the Basidiomycota, represented by the Thelephorales and Sebacinales, being the most dominant. A comparative analysis of the diversity of the Sebacinales associated with B. vivipara and other co-occurring plant genera showed that the highest number of sebacinoid SHs were associated with Quercus and Pinus, followed by Bistorta. A comparison of B. vivipara with plant families such as Ericaceae, Fagaceae, Orchidaceae, and Pinaceae showed a clear trend: Only a few species were specific to B. vivipara and a large number of SHs were shared with other co-occurring non-B. vivipara plant species. In Sebacinales, the majority of SHs associated with B. vivipara belonged to the ectomycorrhiza (ECM)-forming Sebacinaceae, with fewer SHs belonging to the Serendipitaceae encompassing diverse ericoid–orchid–ECM–endophytic associations. The large proportion of non-host-specific fungi able to form a symbiosis with other non-B. vivipara plants could suggest that the high fungal diversity in B. vivipara comes from an active recruitment of their associates from the co-occurring vegetation. The non-host-specificity suggests that this strategy may offer ecological advantages; specifically, linkages with generalist rather than specialist fungi. Proximity to co-occurring non-B. vivipara plants can maximise the fitness of B. vivipara, allowing more rapid and easy colonisation of the available habitats.
Impact of cover crop and mulching on soil physical properties and soil nutrients in a citrus orchard
Authors: Dung Tran Van , Ngoc Ngo Phuong , Dang Le Van , Hung Ngo Ngoc
Published: October 2022

Background

Cover crops and mulching can ameliorate soil porosity and nutrient availability, but their effects on the physical characteristics and nutrients in the raised bed soils are unclear.

Methods

The field experiment was conducted in a pomelo orchard from 2019 to 2021, with an area of 1,500 m2. The treatments included control (no cover crop), non-legume cover crop (Commelina communisL.), legume cover crop (Arachis pintoiKrabov & W.C. Gregory), and rice straw mulching (Oryza sativaL.). At the end of each year (2019, 2020, and 2021), soil samples were collected at four different layers (0–10, 10–20, 20–30, and 30–40 cm) in each treatment. Soil bulk density, soil porosity, and the concentration of nutrients in the soil were investigated.

Results

The results revealed that soil bulk density at two depths, 0–10 and 10–20 cm, was reduced by 0.07 and 0.08 g cm−3by rice straw mulch and a leguminous cover crop, thus, increasing soil porosity by ~2.74% and ~3.01%, respectively. Soil nutrients (Ca, K, Fe, and Zn) at topsoil (0–10 cm) and subsoil (10–20 cm) layers were not significantly different in the first year, but those nutrients (Ca, K, Fe, and Zn) improved greatly in the second and third years.

Conclusions

Legume cover crops and straw mulch enhanced soil porosity and plant nutrient availability (Ca, K, Fe, and Zn). These conservation practices best benefit fruit orchards cultivated in the raised bed soils.
A Multifunctional Hybrid Graphene and Microfluidic Platform to Interface Topological Neuron Networks
Authors: Dupuit Victor , Terral Océane , Bres Guillaume , Claudel Arnaud , Fernandez Bruno , Briançon‐Marjollet Anne , Delacour Cécile
Published: October 2022

The nervous system is as complex as difficult to probe. Innovative tools reducing the network complexity and being able to interrogate neurons are crucial to better understand its function and organization. In this study, solution‐gated graphene field effect transistors (GFETs) are combined with multi‐compartment microfluidic platform for multimodal and long‐lasting recording of neuron electrical activity. The fluidic microchannels, somatic and synaptic chambers enable to define the neuron network topology, while the graphene devices provide localized, highly sensitive, and optically transparent sensing sites. Immunofluorescence staining assesses for the healthy state and outgrowth of neurons within the microfluidic circuit, while calcium imaging demonstrates the maturation and spontaneous activity of the designed network. The efficient cell‐sensor alignment obtained by the microfluidic circuit enables to reach the highest reported signal‐to‐noise ratio for single‐units detection with GFETs, revealing additional information that can remain hidden from recordings when using conventional microelectrode arrays. Thus, the combination of graphene sensors and microfluidic circuits leverages the advantages of two state‐of‐the‐art technologies for highly efficient sensing of model neural networks. Being fully transparent and therefore compatible with optogenetic tools and high‐resolution microscopy, this novel platform can provide a versatile lab‐on‐chip for diagnosis and treatment of tomorrow.
Voltage Control of Patterned Metal/Insulator Properties in Oxide/Oxyfluoride Lateral Perovskite Heterostructures via Ion Gel Gating
Authors: Lefler Benjamin M. , Postiglione William M. , Leighton Chris , May Steven J.
Published: October 2022

Dynamic control of patterned properties in perovskite oxide films can enable new architectures for electronic, magnetic, and optical devices. In this study, it is shown that SrFeO3‐δ/SrFeO2F laterally‐heterostructured films enable voltage‐controlled tunable and reversible metal‐insulator patterned properties using room‐temperature ion gel gating. Specifically, SrFeO3‐δ film regions can be toggled between insulating HxSrFeO2.5 and metallic SrFeO3 by electrochemical redox, while SrFeO2F regions remain robustly insulating and are unaffected by ion gel gating. Various gating architectures are also compared and establish the advantages of employing a conductive substrate as the contacting electrode, as opposed to at the film surface, thereby achieving complete and reversible reduction and oxidation among SrFeO3‐δ, HxSrFeO2.5, and SrFeO3. This approach to voltage‐modulated patterned electronic, optical, and magnetic properties should be broadly applicable to oxide materials amenable to fluoridation, and potentially other forms of anion substitution.
V‐Doped Cu2Se Hierarchical Nanotubes Enabling Flow‐Cell CO2 Electroreduction to Ethanol with High Efficiency and Selectivity
Authors: Sun Weipei , Wang Peng , Jiang Yawen , Jiang Zhiwei , Long Ran , Chen Zheng , Song Pin , Sheng Tian , Wu Zhengcui , Xiong Yujie
Published: October 2022

CO2 electrocatalytic reduction (CO2ER) to multicarbon (C2+) products is heavily pursued because of their commercial values, and the efficiency and selectivity have both attracted tremendous attention. A flow‐cell is a device configuration that can greatly enhance the conversion efficiency but requires catalysts to possess high electrical conductivity and gas permeability; meanwhile, the catalysts should enable the reaction pathway to specific products. Herein, it is reported that V‐doped Cu2Se nanotubes with a hierarchical structure can be perfectly compatible with flow‐cells and fulfil such a task, achieving CO2 electroreduction to ethanol with high efficiency and selectivity. As revealed by the experimental characterization and theoretical calculation, the substitutional vanadium doping alters the local charge distribution of Cu2Se and diversifies the active sites. The unique active sites promote the formation of bridge *COB and its further hydrogenation to *COH, and, as such, the subsequent coupling of *COH and *COL eventually generates ethanol. As a result, the optimal Cu1.22V0.19Se nanotubes can electrocatalyze CO2 to ethanol with a Faradaic efficiency of 68.3% and a partial current density of −207.9 mA cm−2 for the single liquid product of ethanol at −0.8 V in a flow‐cell. This work provides insights into the materials design for steering the reaction pathway toward C2+ products, and opens an avenue for flow‐cell CO2ER toward a single C2+ liquid fuel.
Enhancing Electrokinetic Transport on the Enamel Surface of Tooth Using Multiscale‐Pore Membranes
Authors: Kwon Hyukjin J. , Ban Sungyong , Lee Sang J. , de Sousa Frederico B. , Han Jongyoon
Published: October 2022

Therapeutically reconstructing hard tissues such as dental enamel, bone, or cartilage via material infiltration is highly desirable for medical applications. However, the nanoporous structure of hard tissue renders infiltration inherently challenging and techniques have relied on passive diffusion, limiting their effects mainly to the surface area. Recent innovations in material infiltration utilizing electrokinetic transport capable of deep (≈1 mm) infiltration have been introduced. Despite the potential of electrokinetic infiltration, there are wide discrepancies among reported results, limiting its practical use. A device for real‐time visualization and electrical measurement is developed to investigate the underlying electrokinetic phenomenon on the surface of teeth that prevents effective electrokinetic infiltration. Herein the first direct and detailed analysis of the generation of an ion‐depleted region on the surface of dental enamel is presented this depleted region significantly hinders electrokinetic transport and may be behind the mixed outcomes of earlier infiltration studies. Furthermore, a novel approach adopting a multiscale pore ion‐conductive material to enhance electrokinetic transportation is proposed. The near‐complete elimination of the ion‐depleted region and improved (ohmic) electrokinetic infiltration is demonstrated. The presented study overcomes inherent limitations of electrokinetic infiltration to provide an efficient, regulated, localized, non‐invasive, and safe method for delivering materials into hard tissues.
Highly Homogeneous 2D/3D Heterojunction Diodes by Pulsed Laser Deposition of MoS2 on Ion Implantation Doped 4H‐SiC
Authors: Giannazzo Filippo , Panasci Salvatore Ethan , Schilirò Emanuela , Fiorenza Patrick , Greco Giuseppe , Roccaforte Fabrizio , Cannas Marco , Agnello Simonpietro , Koos Antal , Pécz Béla , Španková Marianna , Chromik Štefan
Published: October 2022

In this paper, 2D/3D heterojunction diodes have been fabricated by pulsed laser deposition (PLD) of MoS2 on 4H‐SiC(0001) surfaces with different doping levels, i.e., n− epitaxial doping (≈1016 cm−3) and n+ ion implantation doping (>1019 cm−3). After assessing the excellent thickness uniformity (≈3L‐MoS2) and conformal coverage of the PLD‐grown films by Raman mapping and transmission electron microscopy, the current injection across the heterojunctions is investigated by temperature‐dependent current–voltage characterization of the diodes and by nanoscale current mapping with conductive atomic force microscopy. A wide tunability of the transport properties is shown by the SiC surface doping, with highly rectifying behavior for the MoS2/n− SiC junction and a strongly enhanced current injection for MoS2/n+ SiC one. Thermionic emission is found the dominant mechanism ruling forward current in MoS2/n− SiC diodes, with an effective barrier ΦB = (1.04 ± 0.09) eV. Instead, the significantly lower effective barrier ΦB = (0.31 ± 0.01) eV and a temperature‐dependent ideality factor for MoS2/n+ SiC junctions is explained by thermionic‐field‐emission through the thin depletion region of n+ doped SiC. The scalability of PLD MoS2 deposition and the electronic transport tunability by implantation doping of SiC represents key steps for industrial development of MoS2/SiC devices.
Charge Sampling Photodetector Based on van der Waals Heterostructures
Authors: Zhou Jiachao , Li Lingfei , Qadir Akeel , Li Hanxi , Lv Jianhang , Shehzad Khurram , Xu Xinyi , Liu Lixiang , Tian Feng , Liu Wei , Chen Li , Yu Li , Su Xin , Bodepudi Srikrishna Chanakya , Hu Huan , Zhao Yuda , Yu Bin , Wang Xiaomu , Xu Yang
Published: October 2022

Photodetector arrays are key component in image sensors. Charge‐coupled devices (CCD) based photodetection is widely used due to their high resolution, large sensitivity, and low noise. However, the complex device structure, destructive and sequential readout method are primary concerns in expanding its application scenarios. Here, a charge sampling photodetector (CSP) based on fully 2D absorption/dielectric/readout van der Waals heterostructures (vdWs) is reported. Photo‐charges generated in the absorption layer are stored in a potential well of the vdWs, which enables weak signal detection and imaging after the charge integration process. A stacked transistor in the readout layer then nondestructively maps out the collected charges in a random‐access manner with high fill factor. With a properly engineered absorption layer, CSP can realize broadband detection from visible to mid‐IR range at room temperature and low operation voltage. Our device combines the advantages of CCD and complementary metal‐oxide‐semiconductor image technology, which exemplifies a promising candidate for next‐generation photodetectors.
A Boundary Integral Equation Formalism for Modeling Multiple Scattering of Light from 3D Nanoparticles Incorporating Nonlocal Effects
Authors: Zheng Xuezhi , Mystilidis Christos , Xomalis Angelos , Vandenbosch Guy A. E.
Published: October 2022

A novel computational scheme that models the scattering of light at interfaces in a deep‐nanometric (deep‐nm) plasmonic system is presented. The nonclassical effects associated with the collective motion of free electrons in metals of the system are investigated by a nonlocal hydrodynamic (HD) model. Due to the HD model, three types of interfaces, that is, the dielectric–dielectric interface, the dielectric–metal interface, and the metal–metal interface, are distinguished. The scattering of light at these interfaces is described by Boundary Integral Equations (BIEs), which are constructed by using the surface equivalence principle, the concept of the Green' function and the interface conditions. The BIEs are numerically solved by the boundary element method (BEM) for 3D nanoparticles of arbitrary shapes. To validate, the computed results are first quantitatively contrasted with analytical solutions from the Mie theory for spherical core–shell structures, with good agreements being demonstrated in both the near field and the far field. Then, a qualitative study is performed for dimers consisting of spheres with various gap sizes for both the classical local response model and the nonlocal HD model. The observed trends agree well with the results reported in previous works.
Evaluation of thermophysical data, COSMO‐SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]
Authors: Tsai Chang‐Che , McNeeley Adam , Lin Shiang‐Tai , Liu Y. A.
Published: October 2022

Ionic liquids (ILs) are promising alternatives to conventional solvents for selective separation of aromatics from hydrocarbon mixtures, and their implementations depend on economic feasibility demonstrated by process simulation. Prior process modeling studies typically assume simplified hydrocarbon feeds or use the COSMO‐SAC predictive model. Our goal is to evaluate how feed simplifications and COSMO‐SAC predictions impact process modeling. We collect experimental data for 1‐Ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) from the ILThermo database to regress UNIQUAC model binary interaction parameters for 17 hydrocarbons. We find that feed simplifications tend to significantly underpredict process energy requirements and fail to reveal important details in the extractive distillation section of the process. COSMO‐SAC predictions underpredict activity coefficient of aliphatics in [EMIM][NTf2] by a large margin, which leads to lower aromatic‐aliphatic selectivities and overprediction of process energy requirements. It is significant enough to lead to the conclusion of process infeasibility in the case of [EMIM][NTf2].
Thermally resistant and strong shape memory bismaleimide resin with intrinsic halogen‐free and phosphorus‐free flame retardancy
Authors: Zhou Sumiao , Yuan Li , Liang Guozheng , Gu Aijuan
Published: October 2022

Fabricating thermally resistant and strong shape memory bismaleimide resin with intrinsic halogen‐free and phosphorus‐free flame retardancy is still an interesting issue with significant challenge. Herein, a new bismaleimide (MSi) containing siloxane structure was synthesized, which was copolymerized with 2,2′‐diallylbisphenol A to develop three new resins coded as MD‐x, x represents the molar ratio of allyl to maleimide. The composition‐structure‐performance relationship and mechanism of MD‐x resins are systematically studied. All MD‐x resins not only show self‐distinguish feature, but also have high glass transition temperatures (127.4–160.1°C), high impact strengths (12.09–18.77 kJ/m2), high flexural strengths (91.3–97.5 MPa) and excellent shape memory properties, their shape fixation rates and shape recovery rates exceed 93% after three shape memory cycles. These attractive and competitive comprehensive performances demonstrate that the problems for halogen‐free and phosphorus‐free flame retardant shape memory polymers have been successfully solved, this is derived from the unique structure of MD‐x resins.
Bright V‐Shaped bis‐Imidazo[1,2‐a]pyridine Fluorophores with Near‐UV to Deep‐Blue Emission
Authors: Jouaiti Elise , Giuso Valerio , Cianfarani Damien , Kyritsakas Nathalie , Gourlaouen Christophe , Mauro Matteo
Published: October 2022

Ten novel small‐molecule fluorophores containing two electron‐accepting imidazo[1,2‐a]pyridine (ImPy) units are presented. Each ImPy core is functionalized at its C6 position with groups featuring either electron accepting (A) or donating (D) properties, thus providing emitters with general structure X−ImPy−Y−ImPy−X (X=either A or D; Y=phenyl or pyridine). The molecules bear either a phenyl (series 4) or a pyridine (series 5) π bridge that connects the two ImPys via meta (phenyl) or 2,6‐ (pyridine) positions, yielding an overall V‐shaped architecture. The final compounds are synthetized straightforwardly by condensation between substituted 2‐aminopyridines and α‐halocarbonyl derivatives. All the compounds display intense photoluminescence with quantum yield (PLQY) in the range of 0.17–0.51. Remarkably, substituent effect enables tuning the emission from near‐UV to (deep‐)blue region while keeping Commission Internationale de l’Éclairage (CIE) y coordinate ≤0.07. The emitting excited state is characterized by a few nanoseconds lifetime and high radiative rate constant, and its nature is modulated from pure π‐π* to intramolecular charge transfer (ICT) by the electronic properties of the peripheral X substituent. This is further corroborated by the nature of the frontier orbitals and vertical electronic excitations computed at (time‐dependent) density functional level of theory (TD‐)DFT. Finally, this study enlarges the palette of bright deep‐blue emitters based on the interesting ImPy scaffolds in view of their potential application as photo‐functional materials in optoelectronics.
Groundwater Treatment to Remove PFAS: Restoring Local Drinking Water Supply in Orange County, California
Authors: Plumlee Megan H. , Dadakis Jason S. , Versluis Patrick , Olsen Chris
Published: October 2022

Key Takeaways

Ubiquitous occurrence of per‐ and polyfluoroalkyl substances (PFAS) in conventionally treated wastewater and the environment can result in drinking water supplies with concentrations exceeding local guidance values and/or regulatory limits.

Swift design and implementation of treatment to remove PFAS from groundwater is underway in north and central Orange County, Calif., using ion exchange or granular activated carbon systems at the wellhead.

Addressing PFAS places a major economic burden on water wholesalers and retailers; in this case, treatment will increase the cost that north and central Orange County water retailers pay for groundwater.

This local supply will remain less costly than purchasing treated imported surface water as an alternative.
Evaluating Water Delinquency Fees and Financial Assistance Programs Through an Equity Lens
Authors: Thompson Austin , Hackett Heidi , Bunds Kyle
Published: October 2022

Key Takeaways

In 2019, the water utility of Durham, N.C., participated in the National League of Cities’ initiative, Cities Addressing Fines and Fees Equitably.

Through this initiative, the utility identified inequities in the distribution of cutoffs and delinquency fees across its service area.

To address these issues, the utility restructured its social support program, eliminated its $50 delinquency fee, and updated its bill language.

Utility reforms to address inequities vary across utilities but include programmatic and policy changes.
Digital Twins: Case Studies in Water Distribution Management
Authors: Tomić Saša , Karmous‐Edwards Gigi , Kamojjala Sri
Published: October 2022

Key Takeaways

The power of a digital twin—a digital representation of a physical object or process—lies in its combined use of current technologies.

Water utilities can benefit from digital twins across a wide spectrum, from staff and system operations, to leak detection, to managing infrastructure assets.

Detailed case studies show how two water utilities have used digital twins to be more effective in daily operations, strategic planning, and responses to unplanned events.
Congenital cytomegalovirus surveillance in the United States
Authors: Raines Kelley , Heitman Kristen Nichols , Leung Jessica , Woodworth Kate R. , Tong Van T. , Sugerman David E. , Lanzieri Tatiana M.
Published: October 2022

Background

Congenital cytomegalovirus (cCMV) is not a nationally notifiable condition, and little is known about how U.S. health departments (HDs) currently conduct cCMV surveillance.

Methods

We surveyed U.S. HDs that conduct cCMV surveillance or screening activities identified through a web‐based assessment. Meetings were held with each HD to enhance our understanding of survey responses.

Results

Ten states are systematically collecting cCMV case data to track cCMV cases during early infancy and to provide resources and services to families. Cases are ascertained using cCMV diagnostic codes, reported diagnosis, or laboratory results. Data elements collected for each case include demographics (all 10 states), clinical signs (8 states), laboratory data (4 states), treatment (4 states), and long‐term outcomes (1 state). Annual number of cases reported by HDs ranged from 3 to 47 cases/year in seven states, which was much lower than the expected number of cCMV cases. All 10 HDs have the ability to analyze data collected and four disseminate findings. Major challenges of surveillance reported by HDs were lack of standardized case definitions, personnel constraints, and limited funding.

Conclusions

A comprehensive account of cCMV disease burden is severely limited by low case ascertainment and paucity of data on long‐term outcomes. A standardized public health case definition for cCMV would improve consistency in measuring disease prevalence across jurisdictions and over time. Surveillance for cCMV has the potential to increase disease awareness and inform strategies to prevent cCMV‐associated disabilities.
Estrogen receptor α revised: Expression, structure, function, and stability
Authors: Habara Makoto , Shimada Midori
Published: October 2022

Estrogen receptor α (ERα) is a ligand‐dependent transcription factor that regulates the expression of estrogen‐responsive genes. Approximately 70% of patients with breast cancer are ERα positive. Estrogen stimulates cancer cell proliferation and contributes to tumor progression. Endocrine therapies, which suppress the ERα signaling pathway, significantly improve the prognosis of patients with breast cancer. However, the development of de novo or acquired endocrine therapy resistance remains a barrier to breast cancer treatment. Therefore, understanding the regulatory mechanisms of ERα is essential to overcome the resistance to treatment. This review focuses on the regulation of ERα expression, including copy number variation, epigenetic regulation, transcriptional regulation, and stability, as well as functions from the point of view post‐translational modifications.
Synthesizing secondary data into survival analysis to improve estimation efficiency
Authors: Chen Chixiang , Yu Tonghui , Shen Biyi , Wang Ming
Published: October 2022

The accelerated failure time (AFT) model and Cox proportional hazards (PH) model are broadly used for survival endpoints of primary interest. However, the estimation efficiency from those models can be further enhanced by incorporating the information from secondary outcomes that are increasingly available and highly correlated with primary outcomes. Those secondary outcomes could be longitudinal laboratory measures collected from doctor visits or cross‐sectional disease‐relevant variables, which are believed to contain extra information related to primary survival endpoints to a certain extent. In this paper, we develop a two‐stage estimation framework to combine a survival model with a secondary model that contains secondary outcomes, named as the empirical‐likelihood‐based weighting (ELW), which comprises two weighting schemes accommodated to the AFT model (ELW‐AFT) and the Cox PH model (ELW‐Cox), respectively. This innovative framework is flexibly adaptive to secondary outcomes with complex data features, and it leads to more efficient parameter estimation in the survival model even if the secondary model is misspecified. Extensive simulation studies showcase more efficiency gain from ELW compared to conventional approaches, and an application in the Atherosclerosis Risk in Communities study also demonstrates the superiority of ELW by successfully detecting risk factors at the time of hospitalization for acute myocardial infarction.
A digital module‐based experiential learning in protein biochemistry during the COVID‐19 pandemic paradigm
Authors: Yap Michelle Khai Khun
Published: October 2022

Experiential learning is compromised in meeting the educational demands of our students during the challenging time of the COVID‐19 pandemic. A more inclusive, flexible, and objective‐oriented experiential learning environment is required. In this context, module‐based experiential learning that is executable on a digital platform was designed. The learning module focused on protein biochemistry, contained a combination of asynchronous and synchronous activities categorized into ‘Knowledge Hub’ and ‘Lab‐based Movie’, across 5 weeks. Digital and module‐based experiential learning provides equitable, inclusive, and flexible access to students at remote locations. Furthermore, it is an objective‐oriented and highly organized experiential learning framework that encourages students to engage and participate more in the learning process.
Synthesis of Arylidenehydrazinyl‐4‐methoxyphenylthiazole Derivatives: Docking Studies, Probing Type II Diabetes Complication Management Agents
Authors: Mehmood Hasnain , Akhtar Tashfeen , Haroon Muhammad , Tahir Ehsaan , Ehsan Muhammad , Woodward Simon , Musa Mustapha
Published: October 2022

Thiazole has been a key scaffold in antidiabetic drugs. In quest of new and more effective drugs a simple, efficient, high yielding (67–79 %) and convenient synthesis of arylidenehydrazinyl‐4‐methoxyphenyl)thiazoles is accomplished over two steps. The synthesis involved the condensation of aryl substituted thiosemicarbazones and 2‐bromo‐4‐methoxyacetophenone in absolute ethanol. The structures of the resulting thiazoles are in accord with their UV/VIS, FT‐IR, 1H‐, 13C‐NMR and HRMS data. All compounds were evaluated for alpha(α)‐amylase inhibition potential, antiglycation, antioxidant abilities and biocompatibility. The compounds library identified 2‐(2‐(3,4‐dichlorobenzylidene)hydrazinyl)‐4‐(4‐methoxyphenyl)thiazole as a lead molecule against α‐amylase inhibition with an IC50 of 5.75±0.02 μM. α‐Amylase inhibition is also supported by molecular docking studies against α‐amylase. All the obtained thiazoles also showed promising antiglycation activity with 4‐(4‐methoxyphenyl)‐2‐{2‐[2‐(trifluoromethyl)benzylidene]hydrazinyl}thiazole exhibiting the best inhibition (IC50= 0.383±0.001 mg/mL) compared to control. The tested compounds are also biocompatible at the concentration used i. e., 10 μM.
Grid‐Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions
Authors: Nachon Florian , Brazzolotto Xavier , Dias José , Courageux Charlotte , Drożdż Wojciech , Cao Xiao‐Yu , Stefankiewicz Artur R. , Lehn Jean‐Marie
Published: October 2022

We report the implementation of coordination complexes containing two types of cationic moieties, i. e. pyridinium and ammonium quaternary salt, as potential inhibitors of human cholinesterase enzymes. Utilization of ligands containing NNO‐coordination site and binding zinc metal ion allowed mono‐ and tetra‐nuclear complexes to be obtained with corner and grid structural type, respectively, thus affecting the overall charge of the compounds (from +1 to +8). We were able to examine for the first time the multivalency effect of metallosupramolecular species on their inhibitory abilities towards acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Importantly, resolution of the crystal structures of the obtained enzyme‐substrate complexes provided a better understanding of the inhibition process at the molecular level.
Giant left myxoma with mitral valve obstruction
Authors: Manuel Valdano , Pedro Glória , Gouveia Joaquim , Luís Belmira , Armando Sandra , António Damião , Masseca Carlos Alberto , Lutucuta Sílvia
Published: October 2022

We present a case of a patient admitted with acute pulmonary edema. An echocardiogram showed a giant myxoma of the left atrium causing mitral valve obstruction. The patient underwent urgent cardiac surgery for tumor resection. There were no postoperative complications, and the follow‐up was uneventful.
Preferential CO Oxidation on a Highly Active Cu Single Atom Catalyst Supported by Ce−TiOx
Authors: Abed Hayder , Mosrati Jawaher , Abdel‐Mageed Ali M. , Cisneros Sebastian , Huyen Vuong Thanh , Rockstroh Nils , Bartling Stephan , Wohlrab Sebastian , Brückner Angelika , Rabeah Jabor
Published: October 2022

A heterogeneous single‐atom catalyst (SAC) based on a tiny Cu loading (0.05 wt.%) supported on CeO2−TiO2 (Ce/Ti=0.18) shows very high Cu mass‐normalized CO oxidation activity, 100 % selectivity for CO2 between 60 and 100 °C and essentially no deactivation during 17 h on stream in the preferential oxidation of CO (PROX) at 120 °C. Based on state of the art, this catalyst is among the most active and PROX‐selective catalysts. Employing a combination of ex‐situ and operando methods, we infer that the isolated Cu single sites are incorporated with redox‐active Cu2+−O−Ce4+⇆Cu+−□−Ce3+ moieties connected by labile oxygen and are exposed on the surface of highly dispersed ceria. This high dispersion is promoted by TiO2 which itself does not participate in redox steps during PROX, as Ti ions remain essentially tetravalent while Cu and Ce undergo reversible redox shuttles.
Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins
Authors: Casademont‐Reig Irene , Woller Tatiana , García Victor , Contreras‐García Julia , Tiznado William , Torrent‐Sucarrat Miquel , Matito Eduard , Alonso Mercedes
Published: October 2022

Despite the central role of aromaticity in the chemistry of expanded porphyrins, the evaluation of aromaticity remains difficult for these extended macrocycles. The presence of multiple conjugation pathways and different planar and nonplanar π‐conjugation topologies makes the quantification of global and local aromaticity even more challenging. In neutral expanded porphyrins, the predominance of the aromatic conjugation pathway passing through the imine‐type nitrogens and circumventing the amino NH groups is established. However, for charged macrocycles, the question about the main conjugation circuit remains open. Accordingly, different conjugation pathways in a set of neutral, anionic, and cationic expanded porphyrins were investigated by means of several aromaticity indices rooted in the structural, magnetic, and electronic criteria. Overall, our results reveal the predominance of the conjugation pathway that passes through all nitrogen atoms to describe the aromaticity of deprotonated expanded porphyrins, while the outer pathway through the perimeter carbon atoms becomes the most aromatic in protonated macrocycles. In nonplanar and charged macrocycles, a discrepancy between electronic and magnetic descriptors is observed. Nevertheless, our work demonstrates AVmin remains the best tool to determine the main conjugation pathway of expanded porphyrins.
Establishing Family Relations in Group 15 Halogenido Metalates with the Largest Molecular Antimony Iodide Anion
Authors: Möbs Jakob , Stuhrmann Gina , Weigend Florian , Heine Johanna
Published: October 2022

Studying structurally related families of compounds is a valuable tool in understanding and predicting material properties and has been extensively used for metal halide perovskites. Due to the variable anion structures in group 15 halogenido metalates, similar family relations are still largely missing. Herein, we present compounds featuring the [Sb2nI6n+4]4− family of anions, including the first n=5 member in [Hpyz]4[Sb10I34] (Hpyz=pyrazinium), which contains the largest halogenido pentelate anion reported to date. The optical properties of compounds featuring n=1–5 anions show a clear trend as well as an outlier, a low band gap of 1.72 eV for [Hpyz]4[Sb10I34], that can be well understood using quantum chemical investigations. Also using SbI3 and [H2NMe2]3[SbI6], a compound featuring a single octahedral [SbI6]3− unit, as limiting cases, we show that structure‐property relationships can be established in group 15 halogenido metalates in a similar way as in metal halide perovskites, thus providing a framework for understanding new and known compounds in this emerging class of materials.