bluuebunny/crossref_metadata_2025 huggingface dataset:
Binary and Ternary Polymer Solar Cells Based on a Wide Bandgap D‐A Copolymer Donor and Two Nonfullerene Acceptors with Complementary Absorption Spectral
Authors: Keshtov Mukhamed L. , Konstantinov Igor O. , Kuklin Sergei A. , Zou Yingping , Agrawal Anupam , Chen Fang C. , Sharma Ganesh D.
Published: August 2021

A new wide‐bandgap conjugated D‐A polymer denoted as P106 with a medium acceptor dithieno [2,3‐e;3’2’‐g]isoindole‐7,9 (8H) (DTID) unit and strong 2‐dodecylbenzo[1,2‐b:3,4‐b’:6,5‐b”]trithiophene (3TB) donor units shows an optical bandgap of 2.04 and highest occupied molecular orbital energy level of −5.56 eV. P106 is used as the donor and two nonfullerene acceptors‐medium bandgap DBTBT‐IC and narrow band Y18‐DMO‐are used as acceptors for the construction of binary and ternary bulk heterojunction polymer solar cells. The optimized polymer solar cells based on P106 : DBTBT‐IC and P106 : Y18‐DMO exhibit power conversion efficiencies of 11.76 % and 14.07 %, respectively. The short‐circuit current density (22.78 mA cm−2) for the P106 : Y18‐DMO device is higher than that for P106 : DBTBT‐IC (18.56 mA cm−2) one, which could be attributed to the more photon harvesting efficiency of the P106 : Y18‐DMO active layer. In light of the high short‐circuit current densities and fill factors for the Y18‐DMO based device and the high value of open circuit voltage of the DBTBT‐IC based device, ternary polymer solar cells are fabricated by using ternary active layer (P106 : DBTBT‐IC : Y18‐DMO) and achieve a power conversion efficiency of 16.49 % with low energy loss of 0.47 eV.
Two‐Membrane Acid‐Base Flow Battery with Hydrogen Electrodes for Neutralization‐to‐Electrical Energy Conversion
Authors: Loktionov Pavel , Bocharova Anastasia , Konev Dmitry , Modestov Alexander , Pichugov Roman , Petrov Mikhail , Antipov Anatoliy
Published: August 2021

Acid‐base flow batteries (ABFB) are a promising and environmentally benign class of flow batteries that utilize neutralization energy. Among the other flow batteries, ABFBs stand out with low cost and high solubility of the electrolytes and the possibility to harvest neutralization energy of acidic and alkaline wastewaters. However, the main ABFB issues, such as low power caused by discharge current limitation and low energy density, are limiting the possibility of their implementation. In this work, a novel two‐membrane ABFB with two hydrogen electrodes was developed to overcome main ABFB issues. The proposed concept demonstrated high power density up to 6.1 mW cm−2 at 13 mA cm−2. It was shown that battery performance was greatly limited by negative electrode overvoltage. Analysis of the voltage losses allowed to estimate main power losses and highlight the possible ways to its minimization.
One‐Pot Mechanochemical Synthesis of Mono‐ and Bis‐Indolylquinones via Solvent‐Free Multiple Bond‐Forming Processes
Authors: Piquero Marta , Font Cristina , Gullón Natalia , López‐Alvarado Pilar , Menéndez J. Carlos
Published: August 2021

Bis‐indolylquinones are fungal natural products endowed with interesting pharmacological properties. Most of the previously described methodologies in solution for the construction of the bis‐indolylquinone framework show disadvantages associated with long reaction times and difficult, waste‐generating purifications. A one‐pot mechanochemical methodology for the synthesis of indolylquinones was developed, starting from indoles and dihaloquinones in the presence of FeCl3 or p‐TsOH as catalysts and Fetizon's reagent as an oxidant. In contrast to solution chemistry, mechanochemical activation allowed the double addition of indole to a quinone substrate in one pot, leading to symmetrical or non‐symmetrical bis‐indolylquinones via a domino processes comprising up to six steps. In terms of sustainability, the method has several advantages over the solution protocol, including much shorter reaction times, no external heating, one‐pot operation, and the absence of chromatography, leading to a drastically better performance in green metrics and demonstrating the application of several principles of green chemistry, in particular principles 2, 3, and 5.
Real‐time image transmission through underwater wireless optical communication link for Internet of Underwater Things
Authors: Singh Mandeep , Singh Maninder Lal , Singh Gurpreet , Kaur Hardeep , Priyanka  , Kaur Sehajpal
Published: August 2021

The Internet of Underwater Things (IoUTs) can be considered as a potential candidate to interconnect physical devices (things) such as submarines, ships, divers, buoys, and unmanned underwater vehicles (AUVs) to collect and exchange information with each other in the ocean environment. Traditionally, sound waves have been used to transfer information between IoUTs, but due to the lack of limited bandwidth and data rate, the underwater wireless optical communication (UWOC)‐based IoUTs can be considered as a viable solution. In this work, a real‐time RGB image is transferred between two IoUTs using an intensity modulation direct detection (IM/DD) on–off keying (OOK) modulation scheme. To estimate the performance of the reconstructed image, structure similarity index (SSIM) and peak signal‐to‐noise ratio (PSNR) have been evaluated. During transmission of an image through the water, the quality of the received image degrades due to the absorption, scattering, and underwater turbulence which further limits the transmission range. Thus, to enhance the quality of the received images, two filters, that is, median and Wiener filters, have been proposed. The median filter improves the SSIM and PSNR of the reconstructed image more appropriately as compared to the Wiener filter. The results show that the proposed median filter can enhance the communication range of the UWOC point‐to‐point link by 100 m.
The Late Palaeozoic Ice Age unconformity in southern Namibia viewed as a patchwork mosaic
Authors: Le Heron Daniel P. , Kettler Christoph , Griffis Neil P. , Dietrich Pierre , Montañez Isabel P. , Osleger David A. , Hofmann Axel , Douillet Guilhem , Mundil Roland
Published: August 2021

The expansion of ice masses across southern Africa during the Late Palaeozoic Ice Age has been known for 150 years, including the distribution of upland areas in controlling the configuration of glaciation. In Namibia, increasing attention has focussed on long and deep palaeovalley networks in the Kaokoland region in the north, but comparatively little work has been attempted in the topographically subdued plains of the south, in the Aranos and Karasburg basins. The desert terrain of the Aranos area exposes diamictites of the Dwyka Group discontinuously over about 300 km, extending further south to the Karasburg area at the Namibian‐South African border along the Orange River. Whilst examined at a stratigraphic level, the nature of the contact between the Dwyka glacial rocks and underlying lithologies has not been systematically investigated. This paper presents the results from fieldwork in austral winter 2019, in which a highly varying basal contact is described that records the processes of growth, flow and expansion of ice masses across this part of Gondwana. At the basin margins, subglacially produced unconformities exhibit classic glacially striated pavements on indurated bedrock. In comparison, the basal subglacial unconformity in the more basinward regions is characterised by soft‐sediment striated surfaces and deformation. In the Aranos Basin, soft‐sediment shear zones originated in the subglacial environment. This type of subglacial unconformity developed over well‐differentiated, unconsolidated, siliciclastic materials. Where ice advanced over more poorly sorted material or cannibalised pre‐existing diamictites, ‘boulder‐pavements’ recognised as single clast‐thick boulder‐dominated intervals formed. Importantly, these boulder‐pavements are enriched in clasts, which were facetted and striated in‐situ by overriding ice. By integrating measurements of striation orientations, fold vergence and palaeocurrent information, former ice flow pathways can potentially be reconstructed over a wide area.
A quantitative PCR screening method for adeno‐associated viral vector 2‐mediated gene doping
Authors: Jiang Zibin , Haughan Joanne , Moss Kaitlyn L. , Stefanovski Darko , Ortved Kyla F. , Robinson Mary A.
Published: August 2021

Gene therapy is currently prohibited in human and equine athletes and novel analytical methods are needed for its detection. Most in vivo products use non‐integrating, recombinant viral vectors derived from adeno‐associated virus (AAV) to deliver transgenes into cells, where they are transcribed and translated into functional proteins. Although the majority of wild‐type AAV (WTAAV) DNA is removed from recombinant AAV (rAAV) vectors, some sequences are conserved. The goal of this study was to develop a quantitative polymerase chain reaction (QPCR) screening test targeting conserved AAV sequences to enable theoretical detection of all rAAV gene therapy products, regardless of encoded transgenes while excluding the presence of WTAAV DNA in horses. Primer sets were developed and validated to target an AAV2 sequence highly conserved across rAAV viral vectors and a sequence only found in wild type AAV2 (WTAAV2). Six horses were administered an intra‐articular injection of rAAV. Plasma and synovial fluid were collected on days 0, 1, 2, 4, 7, 14, 28, 56, and 84. Using QPCR, rAAV was detected in plasma for up to 2–4 days in all horses. rAAV DNA was detected for 28 days in synovial fluid from two horses for which synovial fluid samples were available. No WTAAV2 DNA was detected in any sample. This is the first study to develop a QPCR test capable of screening for rAAV vectors that may be used for gene doping in horses.
Geographic distributions shape the functional traits in a large mammalian family
Authors: Ma Yingjie , Wang Meng , Wei Fuwen , Nie Yonggang
Published: August 2021

Traits of organisms are shaped by their living environments and also determined in part by their phylogenetic relationships. For example, phylogenetic relationships often affect the geographic distributions of animals and cause variation in their living environments, which usually play key roles in the life history and determine the functional traits of species. As an ancient family of mammals, bears widely distribute and have evolved some specific strategies for survival and reproduction during their long‐term evolutionary histories. Many studies on the ecology of bears have been conducted in recent decades, but few have focused on the relationships between their geographic distributions and ecological adaptations. Here, using bears as a model system, we collected and reanalyzed data from the available literatures to explore how geographic distributions and phylogenetic relationships shape the functional traits of animals. We found a positive relationship between phylogenetic relatedness and geographic distributions, with bears distributed in adjacent areas applying more similar strategies to survive and reproduce: (a) Bears living at high latitudes consumed a higher proportion of vertebrates, which may provide more fat for adaptation to low temperatures, and (b) their reproduction rhythms follow fluctuations in seasonal forage availability and quality, in which bears reach mating status from March to May and give birth in approximately November or later.
Using a Johnson‐Claisen Rearrangement Strategy to Construct Azaindoles – A Streamlined and Concise Route for the Commercial Process of Fevipiprant
Authors: Mathes Christian , Riss Bernard , Rüegger Ueli , Hueber Lukas , Dedic Darija , Fei Zhongbo , den Reijer Carolien , Königsberger Kurt , Napp Matthias , Schlama Thierry , Dempsey Glen , Lustenberger Philipp
Published: August 2021

A novel and concise synthesis of the DP2 receptor antagonist Fevipiprant (NVP‐QAW039) was developed. The initial research route was suffering from a long reaction sequence to the functionalized 7‐aza‐indole core followed by a poorly selective N(1)‐alkylation with the benzyl side chain. These limitations were overcome by introducing the side chain early by reductive amination between the functionalized aldehyde and 2‐amino‐3‐bromopyridine. The Sonogashira coupling with prop‐2‐yn‐1‐ol introduces the 3 missing carbon atoms to build the 7‐aza‐indole core and sets the stage for the innovative Johnson‐Claisen key step. The reaction of the advanced propargylic alcohol derivative with trimethyl orthoacetate led to a reactive allene intermediate which spontaneously and selectively cyclizes to the 7‐aza‐indole QAW039‐methyl ester. QAW039 was isolated after ester saponification. Selectivity, yield, and ecological footprint of the new synthesis were significantly improved, and scalability was demonstrated.
Borane Catalyzed Redox Isomerization of 2‐Amino Chalcones: Hydride Abstraction or Hydride Migration?
Authors: Zhou Rundong , Paradies Jan
Published: August 2021

The borane catalyzed redox isomerization of 2‐amino chalcones was developed. The tetrahydroquinolines are obtained in high yield as a mixture of cis/trans diastereomers in a ratio of 2 : 1 to >95 : 5. The reaction mechanism is investigated by mechanistic, kinetic, and computational methods, concluding that the reaction proceeds through concerted [1,5] hydride shift in contrast to borane‐mediated C(sp3)−H hydride abstraction.
Time‐resolved particle image velocimetry analysis and computational modeling of transient optically induced electrothermal micro vortex
Authors: Gupta Kshitiz , Chen Zhengwei , Williams Stuart J. , Wereley Steven T.
Published: August 2021

Trapping, sorting, transportation, and manipulation of synthetic microparticles and biological cells enable investigations in their behavior and properties. Microfluidic techniques like rapid electrokinetic patterning (REP) provide a non‐invasive means to probe into the nature of these micro and nanoparticles. The opto‐electrically induced nature of a REP micro vortex allows tuning of the trap characteristics in real‐time. In this work, we studied the effects of transient optical heating on the induced electrothermal vortex using micro‐particle image velocimetry (μ‐PIV) and computational modeling. A near infra‐red (980 nm) laser beam was focused on a colloidal suspension of 1 μm polystyrene beads sandwiched between two parallel‐plate electrodes. The electrodes were subjected to an AC current. The laser spot was scanned back‐and‐forth in a line, at different frequencies, to create the transient vortex. This phenomenon was also studied with a computational model made using COMSOL Multiphysics. We visualize fluid flow in custom‐shaped REP traps by superposing multiple axisymmetric (spot) vortices and discuss the limitations of using superposition in dynamically changing traps.
Electrokinetic translocation of a deformable nanoparticle controlled by field effect in nanopores
Authors: He Xiaohan , Wang Pengcheng , Shi Liuyong , Zhou Teng , Wen Liping
Published: August 2021

Nanopores have become a popular single‐molecule manipulation and detection technology. In this paper, we have constructed a continuum model of the nanopore; the arbitrary Lagrangian‐Eulerian (ALE) method is used to describe the motion of particles and fluid. The mathematical model couples the stress‐strain equation for the dynamics of a deformable particle, the Poisson equation for the electric field, the Navier‐Stokes equations for the flow field, and the Nernst‐Planck equations for ionic transport. Based on the model, the mechanism of field‐effect regulation of particles passing through a nanopore is investigated. The results show that the transport of particles which is controlled by the field effect depends on the electroosmotic flow (EOF) generated by the gate electrode in the nanopore and the electrostatic interaction between the nanopore and particles. That also explains the asymmetry of particle transport velocity in the nanopore with a gate electrode. When the gate potential is negative, or the gate electrode length is small, the maximum deformation of the particles is increased. The field‐effect regulation in the nanopore provides an active and compatible method for nanopore detection, and provides a convenient method for the active control of the particle deformation in the nanopore.
Competition can help predict sales
Authors: Fortsch Sima M. , Choi Jeong Hoon , Khapalova Elena A.
Published: August 2021

This paper develops linear and nonlinear forecasting models to propose a sophisticated and accurate forecasting method in a fiercely competitive environment, such as the U.S. auto industry. Our results indicate that companies could operate successfully in a highly competitive market by using the competitors' sales to accurately predict their sales and plan for raw material, production, and finished goods inventories. Our suggested methodology is beneficial when the competitors are within similar strategic groups. The data for this study are obtained from the “U.S. Automotive News” data services, which contain time series records for inventory and sales for multiple automakers. To keep the analysis straightforward, we have chosen data for four major automotive companies known for their high‐level competition: the General Motors Company, the Ford Company, the Toyota Corporation, and the Honda Company because of intense rivalry due to competing within the same strategic business units. The results show a benefit is achieved by including the total sales for at least one competitor in the linear or the nonlinear forecasting models to predict domestic sales for the desired company.
Diamine based water‐lean CO2 solvent with extra high cyclic capacity and low viscosity
Authors: Xu Yanjie , Fang Mengxiang , Yang Qi , Xia Zhixiang , Yu Hai , Wang Tao , Chen Kexian , Puxty Graeme
Published: August 2021

The industrial application of emerging water‐lean solvents to CO2 capture from flue gas is challenged by their high viscosity. In this work, we report a novel water‐lean CO2 solvent which possesses lower viscosity and higher CO2 cyclic capacity than other water‐lean solvents reported in the literature. The new solvent consists of N, N‐dimethyl‐1, 2‐ethanediamine (DMEDA), physical cosolvent N‐methyl‐2‐pyrrolidone (NMP) and up to 15% water (named ENH). We evaluated the effect of the solvent composition on the viscosity, CO2 cyclic capacity and regeneration energy of ENH and compared it with the reference monoethanolamine (MEA) based solvents. It was found that ENH containing 5% H2O (ENH‐5%H2O) with a CO2 loading of 0.767 mol CO2·mol amine–1 had a viscosity of 7.603 mPa·S at 40 ˚C, which was comparable with that of traditional blended amines. Excellent cyclic capacity performance was also observed, with ENH‐5% H2O showing a 140% improvement compared to aqueous MEA. Regeneration energy of ENH‐5% H2O was estimated to be 2.418 GJ·tCO2–1 which is 36% lower than the 30 wt. % aqueous MEA solvent. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.
Impact of exposure to brine/CO2 on the mechanical and transport properties of the Mt. Simon Sandstone
Authors: Sun Lin , Jessen Kristian , Tsotsis Theodore T.
Published: August 2021

When sandstone rocks are exposed to CO2‐saturated brine, their transport and mechanical properties can, potentially, change due to chemical reactions as a result of such exposure. This paper investigates changes in the flow‐through characteristics, porosity, and the mechanical properties of Mt. Simon Sandstone samples caused by such exposure to brine/CO2. A core, extracted from the Mt. Simon formation, was first characterized for its porosity and relevant transport properties, and it was then aged for over 500 hr in CO2‐saturated brine at formation‐relevant pressure, temperature, and confining stress conditions. The deformation of the sample was measured in situ during aging via strain gauges attached to the core's surface. Following the aging experiment, the sample's porosity and transport properties were again analyzed. Our experiments show that both the porosity and permeability of the Mt. Simon sandstone sample increase due to exposure to brine/CO2, with the impact on permeability being more significant. The deformation measurements employing strain gauges indicate a weakening of the core material. Analysis of the composition of the brine at the conclusion of the testing reveals changes, specifically, an increase in the concentration of several of the cations. These changes are indicative of mineral/clay dissolution, consistent with the porosity, permeability, and strain gauge measurements. © 2021 Society of Chemical Industry and John Wiley & Sons, Ltd.
Engaging older adults in an online physical activity programme to improve cognition: A qualitative study
Authors: Ritchie Sarah , Lawrence Vanessa , Jones Jacky , Corbett Anne
Published: August 2021

Objectives

Maintaining physical activity is a modifiable risk factor for dementia. However, older adults do not routinely meet activity guidelines. Online interventions offer a means of engaging with this group and overcoming barriers to physical activity, particularly in the context of a global pandemic where people have become accustomed to at‐home and digital living. This study explored the factors which maximise engagement in an online programme to promote physical activity.

Methods

A qualitative study was conducted with adults aged 50 and over, recruited through the online UK PROTECT study cohort. Four focus groups (n = 21) examined key contributors to engagement with a digital programme to promote physical activity. Iterative Categorisation was utilised to identify categories and themes of the focus group data. Semi‐structured interviews were also conducted (n = 5) in which participants were asked to comment on a concept‐stage online intervention.

Results

Four key themes emerged from focus group data: interaction at the fore, incentives as foundations, fitting around me and identity is critical. The semi‐structured interviews identified key areas of programme acceptability and specific needs for enhancing engagement.

Conclusions

Older adults are open to using online physical activity programmes. Any intervention must be tailored to individual usability preferences and encompass fitness, health and lifestyle needs of older adults. The conceptual‐stage intervention used in this study was found to be acceptable, with key changes needed to maximise engagement.
Orientational changes of white matter fibers in Alzheimer's disease and amnestic mild cognitive impairment
Authors: Zhao Haichao , Cheng Jian , Liu Tao , Jiang Jiyang , Koch Forrest , Sachdev Perminder S. , Basser Peter J. , Wen Wei ,   for the Alzheimer's Disease Neuroimaging Initiative
Published: August 2021

White matter abnormalities represent early neuropathological events in neurodegenerative diseases such as Alzheimer's disease (AD), investigating these white matter alterations would likely provide valuable insights into pathological changes over the course of AD. Using a novel mathematical framework called “Director Field Analysis” (DFA), we investigated the geometric microstructural properties (i.e., splay, bend, twist, and total distortion) in the orientation of white matter fibers in AD, amnestic mild cognitive impairment (aMCI), and cognitively normal (CN) individuals from the Alzheimer's Disease Neuroimaging Initiative 2 database. Results revealed that AD patients had extensive orientational changes in the bilateral anterior thalamic radiation, corticospinal tract, inferior and superior longitudinal fasciculus, inferior fronto‐occipital fasciculus, and uncinate fasciculus in comparison with CN. We postulate that these orientational changes of white matter fibers may be partially caused by the expansion of lateral ventricle, white matter atrophy, and gray matter atrophy in AD. In contrast, aMCI individuals showed subtle orientational changes in the left inferior longitudinal fasciculus and right uncinate fasciculus, which showed a significant association with the cognitive performance, suggesting that these regions may be preferential vulnerable to breakdown by neurodegenerative brain disorders, thereby resulting in the patients' cognitive impairment. To our knowledge, this article is the first to examine geometric microstructural changes in the orientation of white matter fibers in AD and aMCI. Our findings demonstrate that the orientational information of white matter fibers could provide novel insight into the underlying biological and pathological changes in AD and aMCI.
Thermosalience of 1,2,4,5‐Tetrachlorobenzene
Authors: Karothu Durga Prasad , Naumov Panče
Published: August 2021

Crystals undergoing a thermosalient phase transition are capable of small and cooperative rearrangement of their structural units that is converted into rapid and readily observable crystal shape transformation, ballistic events, and/or progression in space. This amplification of dynamics from molecular to macroscopic scale is attractive for fast and efficient conversion of heat into mechanical work in devices such as micromechanical actuators. By using microscopic, thermal and structural analysis here we demonstrate the thermosalient effect in single crystals of 1,2,4,5‐tetrachlorobenzene (TCB), an analogue of the well‐known thermosalient tetrabromo compound. It is shown that TCB crystals are reversibly thermosalient when they transition between two solid phases, labeled forms I and II, however contrary to the tetrabromo compound which is thermosalient above room temperature, the effect occurs below room temperature. Comparison of the structures of the two phases shows that, similar to other thermosalient solids, the two phases of TCB feature identical sheet motif of molecules in their structures, and the transition is governed by subtle changes in the orientation of molecules which are held together by π‐π and weak Cl⋅⋅⋅Cl interactions. This structural perturbation generates strain within the crystal and the sudden release of the accumulated strain results in crystal motion.
m6A transferase KIAA1429‐stabilized LINC00958 accelerates gastric cancer aerobic glycolysis through targeting GLUT1
Authors: Yang Desheng , Chang Shuang , Li Fuchun , Ma Mingxiao , Yang Jiayao , Lv Xun , Huangfu Luxin , Jia Changhe
Published: August 2021

Emerging evidence has demonstrated that N6‐methyladenosine (m6A) and long noncoding RNAs (lncRNAs) are both crucial regulators in gastric cancer (GC) tumorigenesis. However, the interaction of m6A and lncRNAs in GC progression are still unclear. Here, our team discovered that lncRNA LINC00958 expression up‐regulated in GC tissue and cells. Clinically, high‐expression of LINC00958 was clinically correlated to lower survival of GC patients. Functionally, in vitro assays demonstrated that LINC00958 promoted the GC cells' aerobic glycolysis. Mechanistically, methylated RNA immunoprecipitation sequencing (MeRIP‐Seq) found that there were m6A‐modificated sites in LINC00958, and moreover m6A methyltransferase KIAA1429 catalyzed the m6A modification on LINC00958 loci. Moreover, LINC00958 interacted with GLUT1 mRNA via the m6A‐dependent manner to enhance GLUT1 mRNA transcript stability, thereby positively regulating the aerobic glycolysis of GC. In conclusion, our findings reveal the function and mechanism of KIAA1429‐induced LINC00958 in GC, delineating novel understanding of m6A‐lncRNA in cancer biology.
Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications
Authors: Tortorella Sara , Carosati Emanuele , Sorbi Giulia , Bocci Giovanni , Cross Simon , Cruciani Gabriele , Storchi Loriano
Published: August 2021

Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly desirable for in silico drug discovery and medicinal chemistry applications. In this work, we revised a well‐established molecular mechanics' force field and applied a hybrid quantum mechanics and machine learning approach to parametrize the hydrogen‐bonding (HB) potentials of small molecules, improving this aspect of the molecular description. Approximately 66,000 molecules were chosen from available drug databases and subjected to density functional theory calculations (DFT). For each atom, the molecular electrostatic potential (EP) was extracted and used to derive new HB energy contributions; this was subsequently combined with a fingerprint‐based description of the structural environment via partial least squares modeling, enabling the new potentials to be used for molecules outside of the training set. We demonstrate that parameter prediction for molecules outside of the training set correlates with their DFT‐derived EP, and that there is correlation of the new potentials with hydrogen‐bond acidity and basicity scales. We show the newly derived MIFs vary in strength for various ring substitution in accordance with chemical intuition. Finally, we report that this derived parameter, when extended to non‐HB atoms, can also be used to estimate sites of reaction.
Interference with long noncoding RNA SNHG3 alleviates cerebral ischemia-reperfusion injury by inhibiting microglial activation
Authors: Huang Dezhang , Cao Yanbin , Zu Tingting , Ju Jianghua
Published: August 2021

Neuroinflammation plays a strong part in cerebral ischemia-reperfusion injury, and microglial activation is regarded as a marker for neuroinflammation. Long noncoding RNA small nucleolar RNA host gene 3 (lncRNA SNHG3) is heavily expressed in cerebral ischemia-reperfusion models, but its mechanism is rarely studied. This study aims to explore whether SNHG3 is involved in cerebral ischemia-reperfusion injury by promoting microglial activation and inflammatory factor secretion. Activation of microglia was induced through oxygen-glucose deprivation/reoxygenation (OGD/R) or LPS and the cerebral ischemia-reperfusion injury in mice was induced by transient middle cerebral artery occlusion (tMCAO). Levels of SNHG3, IL-6, and TNF-α were determined by quantitative real-time PCR. Immunofluorescence was used for the detection of Iba-1 expression. Western blot was carried out for the detection of Iba-1 and histone deacetylase 3 (HDAC3) protein levels. An ELISA was performed to detect TNF-α and IL-6 levels. RNA pull-down, RNA immunoprecipitation, and co-Immunoprecipitation assays were conducted to detect the binding between SNHG3 and HDAC3. A H&E staining assay was applied to observe pathologic changes. Microglial activation was observed with immunohistochemistry. Levels of SNHG3, microglial activation marker Iba-1, proinflammatory factors (TNF-α and IL-6) were highly expressed in cell models (treated with OGD/R or LPS) and mouse models (tMCAO). Besides, SNHG3 could bind to HDAC3 and promote its expression. Through further study, we found that SNHG3 could stabilize the protein levels of HDAC3 and inhibit the ubiquitination of HDAC3. Furthermore, interference with SNHG3 down-regulated the levels of HDAC3, Iba-1, TNF-α, and IL-6, whereas the overexpression of HDAC3 reversed the results. The H&E staining assay demonstrated that the condition of vacuoles of different sizes, uneven cytoplasmic staining, and inflammatory infiltration in the brain tissue was improved by interference with SNHG3. The immunohistochemistry result showed that microglial activation marker Iba-1 was increased in the shRNA-SNHG3 group, indicating that interference with SNHG3 inhibited the activation of microglia in the brain. LncRNA SNHG3 aggravated cerebral ischemia-reperfusion injury by promoting the activation of microglia, increasing the levels of HDAC3, and the secretion of inflammatory factors.
A simple method for predicting alkane‐water partition coefficients of surfactants
Authors: Sevastos Apostolos A. , Baker Christopher M. , Taylor Philip
Published: August 2021

Alkane/water (logPalk) partitioning systems are gaining relevance in applied surfactant science but there is still a challenge to calculate logPalk values for surfactants. In this contribution, a simple method of calculating logPalk at sub‐micellar concentrations for a wide range of nonionic surfactants is presented, using a linear combination of octanol/water partition and hydrogen‐bonding contribution parameters of surfactants. These two parameters can be easily calculated using many commercial or open‐access software packages. The model requires a critical folding chain length factor to account for entropic effects arising from conformational behavior of the ethylene‐oxide chain for alcohol ethoxylate surfactants. This observation is substantiated by conducting a conformational lipophilicity study by molecular dynamics simulations of two alkylphenol ethoxylates as model surfactants. Polydispersity is not seen as a major factor in calculating the logPalk of surfactants. The model is shown to outperform previously published methods and can be applied directly in surfactant research and regulatory submissions when experimental data are not available.
Organisational trust and performance in different contexts
Authors: Vanhala Mika , Tzafrir Shay S.
Published: August 2021

The aim of this study is to shed lights on the impacts of various dimensions of organisational trust on organisational performance in a specific context, comparing the information and communication technologies (ICT) and forest industries with different kinds of employees (i.e., white‐collar vs. blue‐collar employees). Specifically, we move beyond most prior studies on organisational trust and simultaneously study trust equilibrium pattern of the relationship between interpersonal and impersonal with organisational performance. Our quantitative empirical analysis is based on a two‐survey data including respondents within large corporations in ICT (304 respondents) and forest industries (411) in Finland. For the analyses we utilise PLS for structural equation modelling (SEM). The results show the connection of interpersonal trust and impersonal trust to the performance. The results emphasised the role of competence‐related dimensions in performance. In addition, we observed some industry‐specific peculiarities regarding the effect of both interpersonal and impersonal trust.
Spatiotemporal variation indicators for vegetation landscape stability and processes monitoring of semiarid grassland coal mine areas
Authors: Feng Haibo , Zhou Jianwei , Zhou Aiguo , Xu Hengli , Su Danhui , Han Xu
Published: August 2021

Terrestrial ecosystems are always changing due to natural and anthropogenic factors. Many studies have described the changes through landscape indicators, but landscape stability and processes are considered less in existing studies. Therefore, it is essential to establish effective indicators to detect the landscape changes and stability. In this study, three indicators were proposed to characterize the vegetation landscape stability and processes based on the system fluctuation and stability theory, which were applied to a typical semiarid grassland coal mine region. The indicators were calculated based on the normalized difference vegetation index (NDVI) time‐series data griding, which characterized the NDVI central tendency, heterogeneity, and relative fluctuation in each grid through spatio‐temporal analysis. The study has confirmed that the dynamic process and stability of each landscape type identified through the three indicators were in good agreement with the on‐site conditions. Firstly, the natural grassland was in a macro‐stable state generally. Secondly, partial regions associated with open‐pit mining regions were identified as severe disturbance regions, with grassland entirely replaced by the bare land, while the grasslands surrounding were identified as mild disturbance regions, with the stability decreasing. Finally, the surface subsidence was characterized by ground surface deformation and fracture, which causes mild disturbance to the grassland landscape. However, the surface collapse, characterized by subsidence pits, has always caused grassland instability. Moreover, the reclaimed grassland is prone to deterioration and lack of stability under severe natural conditions such as drought. We suggest this study could be used to identify the stability and dynamic trend of grassland landscape.
Changes in water‐extractable organic matter in tropical forest and agricultural soils as detected by the DRIFT spectroscopy technique
Authors: da Silva Silézio F. , Spaccini Riccardo , Mazzei Pierluigi , de Rezende Carlos Eduardo , Canellas Luciano P.
Published: August 2021

Water‐extractable organic matter (WEOM) drives many fundamental functions which determine soil equilibria, acting as a useful probe to highlight the effect of land management on overall C cycling. The ecological importance of WEOM is emphasized in tropical environments characterized by humid climate and short OC turnover. The low OC concentration and the physical–chemical conditions associated to water dissolved compounds determine an analytical issue for the characterization of WEOM. The present experiment aimed to test the diffuse reflectance infrared Fourier transformation (DRIFT) spectroscopy as a rapid tool to evaluate the dynamic of WEOM in tropical soils under different soil organic matter (SOM) managements. The influence of SOM composition on WEOM fraction was evaluated in a laboratory incubation of two tropical soils treated with different organic amendments. The superficial layers of forest and sugarcane Ultisol were incubated for 1 year with 10 mg C g−1 soil of litter from either native tropical forest or sugarcane crop residues. The sugarcane residues promoted a fast increase of dissolved organic carbon (DOC) followed by a subsequent decrease in both soils, whereas the soils amended with forest litter showed DOC dynamics similar to control samples. The DRIFT analysis unveiled changes in the chemical profile of WEOM mainly reflected on the preservation of dissolved hydrophobic compounds. The results indicate the DRIFT technique as an efficient tool to monitor the chemical changes of WEOM f as related to soil use and organic inputs, and to support a comprehensive understanding of the interaction of WEOM in agro‐ecological and environmental processes.
Methylcellulose/Polymethyl Methacrylate/Al2O3 Composite Polymer Matrix towards Ni‐Rich Cathode/Lithium Metal Battery
Authors: Zhang Xun , Sun Yiming , Yin Xiuping , Ma Yue , Zhang Lianqi , Wang Defa
Published: August 2021

Gel polymer electrolyte (GPE) has attracted extensive interest due to superior interfacial compatibility, excellent plasticity, and improved electrochemical stability. Polymer matrix is of great importance to the performance of lithium metal battery, especially for Ni‐rich cathode system with high working potential. Herein, a rigid‐flexible composite polymer matrix comprising methylcellulose (MC), polymethyl methacrylate (PMMA), and Al2O3 is prepared. After saturated with the liquid electrolyte of 1 M LiDFOB in EC/DMC (1:1, v:v), the obtained GPE exhibits a high ionic conductivity of 0.20 × 10−3 S cm−1 and a wide electrochemical stable window up to 5.6 V. The synergistic effect of inorganic fillers and the ester groups on polymer matrix are conducive to the uniform deposition of Li‐ion and advantageous to the formation of smooth and robust interfacial passivation layer. After assembled with Ni‐rich cathode LiNi0.8Co0.15Al0.05O2 (NCA), a capacity of 158.1 mAh g−1 is maintained after 200 cycles at 0.1 C, while a high value of 133.1 mAh g−1 is delivered at 2 C. These results indicate that the as‐prepared MC‐PMMA‐Al2O3 GPE (abbreviated as MPAA) is favorable for the interfacial compatibility of lithium metal batteries and shows superior electrochemical stability at high working voltage.
Methylseleninic acid overcomes programmed death‐ligand 1‐mediated resistance of prostate cancer and lung cancer
Authors: Hu Wenli , Ma Yurong , Zhao Chong , Yin Shutao , Hu Hongbo
Published: August 2021

Programmed death‐ligand 1 (PD‐L1)‐mediated resistance has become a great challenge for tumor treatment. Cisplatin increased tumor PD‐L1 expression, promoted chemotherapy resistance. Interferon‐γ (IFN‐γ)‐induced PD‐L1 expression might facilitate immunotherapy resistance. Methylseleninic acid (MSeA), a selenium (Se) compound, offered superior cancer chemo‐preventive activities and enhanced tumor sensitivity to diverse chemotherapeutic drugs. This study explored the effects of MSeA on the PD‐L1‐mediated resistance using both in vitro and in vivo models. Results showed that MSeA substantially attenuated cisplatin‐induced PD‐L1 expression via inhibiting protein kinase B phosphorylation, thereby potentiated cisplatin cytotoxicity in prostate and lung cancer cell models. In lung cancer xenograft model, MSeA significantly suppressed cisplatin‐induced PD‐L1 expression, consequently enhanced T‐cell immunity, ultimately improved the therapeutic efficacy of cisplatin. Moreover, IFN‐γ‐induced tumor PD‐L1 expression was remarkably reduced by MSeA, with correlated reductions in janus kinase 2 and signal transducer and activator of transcription 3 (STAT3) phosphorylation in prostate and lung cancer cell models. Our findings, for the first time, demonstrated that MSeA is a potential agent to overcome PD‐L1‐mediated chemotherapy and immunotherapy resistance. Such information might have potential clinical implications for prostate and lung cancer treatment.
Conservation laws and exact series solution of fractional‐order Hirota–Satsuma‐coupled Korteveg–de Vries system by symmetry analysis
Authors: Gandhi Hemant , Tomar Amit , Singh Dimple
Published: August 2021

The main goal of the paper is to obtain invariance analysis of fractional‐order Hirota–Satsuma‐coupled Korteveg–de Vries (HSC‐KdV) system of equations based on Riemann–Liouville (RL) derivatives. The Lie symmetry analysis is considered to obtain infinitesimal generators; we reduced the system of coupled equations into nonlinear fractional ordinary differential equations (FODEs) with the help of Erdelyi–Kober (EK) fractional differential and integral operators. The reduced system of FODEs was solved by means of power series technique with its convergence. The conservation laws of the system were constructed by the Noether's theorem.
Periodic solutions and the avoidance of pull‐in instability in nonautonomous microelectromechanical systems
Authors: Kadyrov Shirali , Kashkynbayev Ardak , Skrzypacz Piotr , Kaloudis Konstantinos , Bountis Anastassios
Published: August 2021

We study periodic solutions of a one‐degree of freedom microelectromechanical system (MEMS) with a parallel‐plate capacitor under T‐periodic electrostatic forcing. We obtain analytical results concerning the existence of T‐periodic solutions of the problem in the case of arbitrary nonlinear restoring force, as well as when the moving plate is attached to a spring fabricated using graphene. We then demonstrate numerically on a T‐periodic Poincaré map of the flow that these solutions are generally locally stable with large “islands” of initial conditions around them, within which the pull‐in stability is completely avoided. We also demonstrate graphically on the Poincaré map that stable periodic solutions with higher period nT, n > 1 also exist, for wide parameter ranges, with large “islands” of bounded motion around them, within which all initial conditions avoid the pull‐in instability, thus helping us significantly increase the domain of safe operation of these MEMS models.
A PCB‐stacked air‐filled Luneburg reflector lens antenna for 5G millimeter wave applications
Authors: Wang Xi , Dong Yuandan
Published: August 2021

A wideband Luneburg reflector lens antenna with multi‐beam scanning performance is proposed for 5G millimeter wave (MM‐wave) applications. The proposed lens antenna consists of two groups of PCBs, four feed antennas, and a reflector. Holes are drilled with various radius in each layer of PCB (except the top and the bottom layers), so the air spacing between the two groups of PCBs changes discretely, which realizes the graded refractive index (GRIN) of the Luneburg lens. Owing to the utilization of the reflector, the size of the proposed lens is reduced by half compared to the conventional cylinder Luneburg lens, and the aperture efficiency is enhanced since the radiation aperture is reduced. The measured −10 dB impedance bandwidth covers 32–38 GHz with isolations better than 19 dB. The radiation beams demonstrate an azimuthal scanning range of 20–66 deg. It is a good candidate for 5G MM‐wave applications.
Ovarian stimulation reduces fetal growth by dysregulating uterine natural killer cells in mice
Authors: Zhang Jianhua , Jin Ni , Ma Yuan , Lu Jie , Wang Jingjing , Chen Shuqiang , Wang Xiaohong
Published: August 2021

Ovarian stimulation is associated with a higher risk of low birth weight. However, the precise mechanisms by which ovarian stimulation increases the chances of low birth weight remain unclear. In this mouse model study, in vivo developed blastocysts that were not exposed to gonadotropins were transferred into pseudopregnant females that had mated naturally (the control group), pseudopregnant females that had been administered a low dose of ovulation‐stimulating hormone (the L‐SO group) and pseudopregnant females that had been administered a high dose of ovulation‐stimulating hormone (the H‐SO group). The embryo implantation rate and fetal weight were significantly lower in the L‐SO and H‐SO groups than in the control group. The density of Dolichos biflorus agglutinin (DBA)+ uterine natural killer (uNK) cells in the decidua basalis was significantly lower in the L‐SO and H‐SO groups than in the control group. Ovarian stimulation also downregulated a variety of cytokines related to uNK cells that are involved in placental angiogenesis and trophoblast invasion. Collectively, our findings indicate that ovarian stimulation impairs DBA+ uNK cell density in the decidua basalis, which may downregulate uNK‐related cytokine secretion and influence placental angiogenesis and restrict fetal growth in mice.
Minimal artifact actively shimmed metallic needles in MRI
Authors: Sengupta Saikat , Yan Xinqiang , Hoyt Tamarya L. , Drake Gary , Gunderman Anthony , Chen Yue
Published: August 2021

Purpose

Signal voids caused by metallic needles pose visualization and monitoring challenges in many MRI applications. In this work, we explore a solution to this problem in the form of an active shim insert that fits inside a needle and corrects the field disturbance (ΔB0) caused by the needle outside of it.

Methods

The ΔB0 induced by a 4 mm outside‐diameter titanium needle at 3T is modeled and a two‐coil orthogonal shim set is designed and fabricated to shim the ΔB0. Signal recovery around the needle is assessed in multiple orientations in a water phantom with four different pulse sequences. Phase stability around the needle is assessed in an ex‐vivo porcine tissue dynamic gradient echo experiment with and without shimming. Additionally, heating of the shim insert is assessed under 8 min of continuous operation with 1A current and concurrent imaging.

Results

An average recovery of ~63% of lost signal around the needle across orientations is shown with active shimming with a maximum current of 1.172 A. Signal recovery and correction of the underlying ΔB0 is shown to be independent of imaging sequence. Needle‐induced phase gradients outside the perceptible signal void are also minimized with active shimming. Temperature rise of up to 0.9° Celsius is noted over 8 min of continuous 1A active shimming operation.

Conclusion

A sequence independent method for minimization of metallic needle induced signal loss using an active shim insert is presented. The method has potential benefits in a range of qualitative and quantitative interventional MRI applications.